Entering Link 1 = C:\G09W\l1.exe PID= 3452. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 16-Feb-2010 ****************************************** %chk=C:\Documents and Settings\ggz07\Desktop\3rd year comp lab\Module 3\gz_react _gauche.chk %mem=250MB %nprocshared=1 Will use up to 1 processors via shared memory. -------------------------------- # 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=3/1; 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 0. 0. 0. H 0. 0. 1.07 H 1.00881 0. -0.35667 C -0.63885 1.10652 -0.45173 H -0.97512 1.68895 0.38049 C 0.3291 1.94479 -1.30729 H 0.66537 1.36235 -2.13951 H 1.16977 2.236 -0.71284 C -0.39686 3.20219 -1.82062 H -1.23753 2.91097 -2.41507 H 0.27568 3.78462 -2.41507 C -0.88084 4.04046 -0.62284 H -1.55337 3.45803 -0.0284 C -1.51968 5.14698 -1.07458 H -1.51968 5.14698 -2.14458 H -2.52849 5.14698 -0.71791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 109.4712 estimate D2E/DX2 ! ! A20 A(9,12,14) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 120.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 60.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -60.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 180.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 60.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -60.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -60.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 180.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 60.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -60.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 180.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 60.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 120.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -120.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 1.008806 0.000000 -0.356667 4 6 0 -0.638847 1.106516 -0.451733 5 1 0 -0.975116 1.688950 0.380489 6 6 0 0.329103 1.944786 -1.307289 7 1 0 0.665372 1.362352 -2.139511 8 1 0 1.169775 2.236003 -0.712844 9 6 0 -0.396860 3.202191 -1.820622 10 1 0 -1.237531 2.910974 -2.415067 11 1 0 0.275677 3.784625 -2.415067 12 6 0 -0.880835 4.040461 -0.622844 13 1 0 -1.553372 3.458026 -0.028400 14 6 0 -1.519682 5.146977 -1.074578 15 1 0 -1.519682 5.146977 -2.144578 16 1 0 -2.528488 5.146977 -0.717911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.355200 1.987002 1.987002 0.000000 5 H 1.987002 2.068533 2.707748 1.070000 0.000000 6 C 2.366327 3.089013 2.268892 1.540000 2.148263 7 H 2.622257 3.549603 2.269908 2.148263 3.024610 8 H 2.622257 3.089760 2.269908 2.148263 2.468846 9 C 3.704887 4.332115 3.791185 2.514809 2.732978 10 H 3.979673 4.706479 4.213883 2.732978 3.062243 11 H 4.497992 5.152191 4.370111 3.444314 3.710993 12 C 4.182000 4.468435 4.468435 2.948875 2.558352 13 H 3.791005 3.946821 4.316302 2.558352 1.905571 14 C 5.473164 5.779275 5.779275 4.182000 3.791005 15 H 5.779275 6.255743 6.006767 4.468435 4.316302 16 H 5.779275 6.006767 6.255743 4.468435 3.946821 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 2.732978 3.710993 3.062243 2.148263 2.468846 14 C 3.704887 4.497992 3.979673 2.366327 2.622257 15 H 3.791185 4.370111 4.213883 2.268892 2.269908 16 H 4.332115 5.152191 4.706479 3.089013 3.089760 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.024610 1.070000 0.000000 14 C 2.622257 1.355200 1.987002 0.000000 15 H 2.269908 1.987002 2.707748 1.070000 0.000000 16 H 3.549603 1.987002 2.068533 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725963 -2.638533 -0.437358 2 1 0 0.221560 -2.995200 -1.311010 3 1 0 0.221560 -2.995200 0.436293 4 6 0 0.725963 -1.283333 -0.437358 5 1 0 0.221560 -0.926667 -1.311010 6 6 0 0.000000 -0.770000 0.820047 7 1 0 0.504403 -1.126667 1.693698 8 1 0 -1.008806 -1.126667 0.820047 9 6 0 0.000000 0.770000 0.820047 10 1 0 1.008806 1.126667 0.820047 11 1 0 -0.504403 1.126667 1.693698 12 6 0 -0.725963 1.283333 -0.437358 13 1 0 -0.221560 0.926667 -1.311010 14 6 0 -0.725963 2.638533 -0.437358 15 1 0 -0.221560 2.995200 0.436293 16 1 0 -0.221560 2.995200 -1.311010 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4069718 1.7306748 1.5647239 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3616943585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.488102990 A.U. after 12 cycles Convg = 0.7525D-08 -V/T = 1.9998 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17913 -11.17894 -11.16874 -11.16862 -11.16661 Alpha occ. eigenvalues -- -11.16660 -1.12134 -1.07706 -0.98424 -0.85078 Alpha occ. eigenvalues -- -0.78635 -0.74453 -0.65059 -0.64368 -0.60584 Alpha occ. eigenvalues -- -0.57742 -0.54050 -0.53260 -0.51970 -0.45392 Alpha occ. eigenvalues -- -0.44291 -0.35780 -0.34776 Alpha virt. eigenvalues -- 0.10236 0.10579 0.26703 0.28380 0.29426 Alpha virt. eigenvalues -- 0.31149 0.31923 0.34897 0.36570 0.37083 Alpha virt. eigenvalues -- 0.39374 0.44697 0.46785 0.49360 0.52488 Alpha virt. eigenvalues -- 0.53533 0.55836 0.84771 0.90777 0.96638 Alpha virt. eigenvalues -- 0.98000 1.01011 1.01688 1.03479 1.04702 Alpha virt. eigenvalues -- 1.06749 1.07555 1.10276 1.10893 1.16468 Alpha virt. eigenvalues -- 1.19188 1.23249 1.24903 1.24957 1.30422 Alpha virt. eigenvalues -- 1.32511 1.37106 1.37634 1.39743 1.41773 Alpha virt. eigenvalues -- 1.45934 1.46416 1.47598 1.49210 1.53215 Alpha virt. eigenvalues -- 1.75950 1.84163 2.18732 2.27578 2.36910 Alpha virt. eigenvalues -- 2.69039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.385374 0.382737 0.393692 0.420109 -0.063696 -0.115465 2 H 0.382737 0.516547 -0.039457 -0.069517 -0.005817 0.008590 3 H 0.393692 -0.039457 0.518926 -0.079347 0.007508 -0.012156 4 C 0.420109 -0.069517 -0.079347 5.538559 0.380924 0.259120 5 H -0.063696 -0.005817 0.007508 0.380924 0.496964 -0.062276 6 C -0.115465 0.008590 -0.012156 0.259120 -0.062276 5.557586 7 H -0.001620 0.000091 0.003241 -0.046934 0.002893 0.380716 8 H -0.014259 0.000020 0.000406 -0.045884 0.002778 0.395791 9 C 0.007368 -0.000316 0.000336 -0.088933 -0.000038 0.214766 10 H -0.000129 0.000000 0.000002 -0.000525 0.000521 -0.050524 11 H -0.000129 0.000003 -0.000010 0.003771 -0.000069 -0.037505 12 C 0.000420 0.000014 -0.000033 -0.011202 0.000338 -0.088933 13 H -0.000114 0.000001 -0.000005 0.000338 0.001719 -0.000038 14 C 0.000003 0.000000 0.000000 0.000420 -0.000114 0.007368 15 H 0.000000 0.000000 0.000000 -0.000033 -0.000005 0.000336 16 H 0.000000 0.000000 0.000000 0.000014 0.000001 -0.000316 7 8 9 10 11 12 1 C -0.001620 -0.014259 0.007368 -0.000129 -0.000129 0.000420 2 H 0.000091 0.000020 -0.000316 0.000000 0.000003 0.000014 3 H 0.003241 0.000406 0.000336 0.000002 -0.000010 -0.000033 4 C -0.046934 -0.045884 -0.088933 -0.000525 0.003771 -0.011202 5 H 0.002893 0.002778 -0.000038 0.000521 -0.000069 0.000338 6 C 0.380716 0.395791 0.214766 -0.050524 -0.037505 -0.088933 7 H 0.493011 -0.020441 -0.037505 -0.000188 -0.002419 0.003771 8 H -0.020441 0.494965 -0.050524 0.003200 -0.000188 -0.000525 9 C -0.037505 -0.050524 5.557586 0.395791 0.380716 0.259120 10 H -0.000188 0.003200 0.395791 0.494965 -0.020441 -0.045884 11 H -0.002419 -0.000188 0.380716 -0.020441 0.493011 -0.046934 12 C 0.003771 -0.000525 0.259120 -0.045884 -0.046934 5.538559 13 H -0.000069 0.000521 -0.062276 0.002778 0.002893 0.380924 14 C -0.000129 -0.000129 -0.115465 -0.014259 -0.001620 0.420109 15 H -0.000010 0.000002 -0.012156 0.000406 0.003241 -0.079347 16 H 0.000003 0.000000 0.008590 0.000020 0.000091 -0.069517 13 14 15 16 1 C -0.000114 0.000003 0.000000 0.000000 2 H 0.000001 0.000000 0.000000 0.000000 3 H -0.000005 0.000000 0.000000 0.000000 4 C 0.000338 0.000420 -0.000033 0.000014 5 H 0.001719 -0.000114 -0.000005 0.000001 6 C -0.000038 0.007368 0.000336 -0.000316 7 H -0.000069 -0.000129 -0.000010 0.000003 8 H 0.000521 -0.000129 0.000002 0.000000 9 C -0.062276 -0.115465 -0.012156 0.008590 10 H 0.002778 -0.014259 0.000406 0.000020 11 H 0.002893 -0.001620 0.003241 0.000091 12 C 0.380924 0.420109 -0.079347 -0.069517 13 H 0.496964 -0.063696 0.007508 -0.005817 14 C -0.063696 5.385374 0.393692 0.382737 15 H 0.007508 0.393692 0.518926 -0.039457 16 H -0.005817 0.382737 -0.039457 0.516547 Mulliken atomic charges: 1 1 C -0.394291 2 H 0.207103 3 H 0.206897 4 C -0.260879 5 H 0.238370 6 C -0.457059 7 H 0.225589 8 H 0.234269 9 C -0.457059 10 H 0.234269 11 H 0.225589 12 C -0.260879 13 H 0.238370 14 C -0.394291 15 H 0.206897 16 H 0.207103 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019710 4 C -0.022510 6 C 0.002800 9 C 0.002800 12 C -0.022510 14 C 0.019710 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 791.0042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2555 Tot= 0.2555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4839 YY= -42.4223 ZZ= -37.5825 XY= 6.8976 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9877 YY= -0.9261 ZZ= 3.9137 XY= 6.8976 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.2922 XYY= 0.0000 XXY= 0.0000 XXZ= 3.8569 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.5233 XYZ= -3.6088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.9228 YYYY= -885.0050 ZZZZ= -162.7278 XXXY= 119.3143 XXXZ= 0.0000 YYYX= 155.4059 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -186.3981 XXZZ= -51.5686 YYZZ= -159.7837 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 36.7954 N-N= 2.193616943585D+02 E-N=-9.766932251902D+02 KE= 2.315249745285D+02 Symmetry A KE= 1.167341016936D+02 Symmetry B KE= 1.147908728349D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.004872988 0.067788993 0.017375769 2 1 -0.016287624 -0.040221518 0.009045480 3 1 0.001912408 -0.041138091 -0.016843926 4 6 0.084563520 -0.012876146 0.036876788 5 1 -0.041631863 -0.002459557 -0.008503847 6 6 -0.045554318 0.010759017 -0.038702215 7 1 0.006447896 -0.006735659 -0.007030121 8 1 0.004752409 0.002301411 0.007128293 9 6 0.051673571 -0.010759017 0.030048285 10 1 -0.008304755 -0.002301411 -0.002104517 11 1 0.004478763 0.006735659 -0.008422509 12 6 -0.062955609 0.012876146 -0.067434989 13 1 0.021894791 0.002459557 0.036416281 14 6 -0.018006361 -0.067788993 0.001197626 15 1 0.015243137 0.041138091 -0.007417678 16 1 -0.003098953 0.040221518 0.018371280 ------------------------------------------------------------------- Cartesian Forces: Max 0.084563520 RMS 0.031129929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074797660 RMS 0.026010071 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. Eigenvalues --- 0.00237 0.00237 0.00237 0.02681 0.02681 Eigenvalues --- 0.03685 0.03685 0.04356 0.04356 0.05410 Eigenvalues --- 0.05410 0.06779 0.06779 0.08669 0.08669 Eigenvalues --- 0.11639 0.11639 0.12376 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.23467 0.23467 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.63679952D-01 EMin= 2.36824084D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.09760682 RMS(Int)= 0.00397171 Iteration 2 RMS(Cart)= 0.00365134 RMS(Int)= 0.00171541 Iteration 3 RMS(Cart)= 0.00001222 RMS(Int)= 0.00171537 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00171537 ClnCor: largest displacement from symmetrization is 2.65D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00905 0.00000 0.00639 0.00639 2.02839 R2 2.02201 0.00742 0.00000 0.00524 0.00524 2.02724 R3 2.56096 0.00979 0.00000 0.00527 0.00527 2.56623 R4 2.02201 0.00513 0.00000 0.00362 0.00362 2.02563 R5 2.91018 0.01581 0.00000 0.01332 0.01332 2.92350 R6 2.02201 0.01116 0.00000 0.00788 0.00788 2.02989 R7 2.02201 0.00832 0.00000 0.00587 0.00587 2.02788 R8 2.91018 0.01778 0.00000 0.01499 0.01499 2.92517 R9 2.02201 0.00832 0.00000 0.00587 0.00587 2.02788 R10 2.02201 0.01116 0.00000 0.00788 0.00788 2.02989 R11 2.91018 0.01581 0.00000 0.01332 0.01332 2.92350 R12 2.02201 0.00513 0.00000 0.00362 0.00362 2.02563 R13 2.56096 0.00979 0.00000 0.00527 0.00527 2.56623 R14 2.02201 0.00742 0.00000 0.00524 0.00524 2.02724 R15 2.02201 0.00905 0.00000 0.00639 0.00639 2.02839 A1 1.91063 -0.00110 0.00000 0.01537 0.00933 1.91996 A2 1.91063 0.05342 0.00000 0.07077 0.06703 1.97766 A3 1.91063 0.05608 0.00000 0.07388 0.07015 1.98078 A4 1.91063 -0.00673 0.00000 0.01127 0.00866 1.91929 A5 1.91063 0.07480 0.00000 0.07747 0.07577 1.98641 A6 1.91063 0.00185 0.00000 0.01777 0.01558 1.92621 A7 1.91063 -0.01173 0.00000 -0.01151 -0.01154 1.89910 A8 1.91063 -0.01193 0.00000 -0.01155 -0.01161 1.89903 A9 1.91063 0.03722 0.00000 0.03770 0.03773 1.94837 A10 1.91063 0.00463 0.00000 0.00129 0.00115 1.91178 A11 1.91063 -0.00962 0.00000 -0.00876 -0.00873 1.90190 A12 1.91063 -0.00856 0.00000 -0.00718 -0.00716 1.90347 A13 1.91063 -0.00856 0.00000 -0.00718 -0.00716 1.90347 A14 1.91063 -0.00962 0.00000 -0.00876 -0.00873 1.90190 A15 1.91063 0.03722 0.00000 0.03770 0.03773 1.94837 A16 1.91063 0.00463 0.00000 0.00129 0.00115 1.91178 A17 1.91063 -0.01193 0.00000 -0.01155 -0.01161 1.89903 A18 1.91063 -0.01173 0.00000 -0.01151 -0.01154 1.89910 A19 1.91063 0.00185 0.00000 0.01777 0.01558 1.92621 A20 1.91063 0.07480 0.00000 0.07747 0.07577 1.98641 A21 1.91063 -0.00673 0.00000 0.01127 0.00866 1.91929 A22 1.91063 0.05608 0.00000 0.07388 0.07015 1.98078 A23 1.91063 0.05342 0.00000 0.07077 0.06703 1.97766 A24 1.91063 -0.00110 0.00000 0.01537 0.00933 1.91996 D1 0.00000 0.01109 0.00000 0.01607 0.01787 0.01787 D2 2.09440 0.05504 0.00000 0.09217 0.09473 2.18913 D3 -2.09440 -0.05461 0.00000 -0.09133 -0.09389 -2.18828 D4 0.00000 -0.01067 0.00000 -0.01522 -0.01702 -0.01702 D5 1.04720 -0.02554 0.00000 -0.04652 -0.04697 1.00023 D6 -1.04720 -0.01671 0.00000 -0.03399 -0.03456 -1.08175 D7 3.14159 -0.02172 0.00000 -0.04121 -0.04172 3.09988 D8 3.14159 0.01315 0.00000 0.02560 0.02617 -3.11542 D9 1.04720 0.02197 0.00000 0.03814 0.03858 1.08578 D10 -1.04720 0.01697 0.00000 0.03091 0.03142 -1.01577 D11 -1.04720 -0.00153 0.00000 -0.00136 -0.00135 -1.04855 D12 3.14159 0.00394 0.00000 0.00682 0.00682 -3.13477 D13 1.04720 0.00141 0.00000 0.00319 0.00321 1.05040 D14 1.04720 0.00099 0.00000 0.00227 0.00226 1.04946 D15 -1.04720 0.00646 0.00000 0.01045 0.01043 -1.03677 D16 3.14159 0.00394 0.00000 0.00682 0.00682 -3.13477 D17 -3.14159 -0.00448 0.00000 -0.00591 -0.00591 3.13569 D18 1.04720 0.00099 0.00000 0.00227 0.00226 1.04946 D19 -1.04720 -0.00153 0.00000 -0.00136 -0.00135 -1.04855 D20 -1.04720 0.01697 0.00000 0.03091 0.03142 -1.01577 D21 3.14159 -0.02172 0.00000 -0.04121 -0.04172 3.09988 D22 1.04720 0.02197 0.00000 0.03814 0.03858 1.08578 D23 -1.04720 -0.01671 0.00000 -0.03399 -0.03456 -1.08175 D24 3.14159 0.01315 0.00000 0.02560 0.02617 -3.11542 D25 1.04720 -0.02554 0.00000 -0.04652 -0.04697 1.00023 D26 0.00000 -0.01067 0.00000 -0.01522 -0.01702 -0.01702 D27 2.09440 0.05504 0.00000 0.09217 0.09473 2.18913 D28 -2.09440 -0.05461 0.00000 -0.09133 -0.09389 -2.18828 D29 0.00000 0.01109 0.00000 0.01607 0.01787 0.01787 Item Value Threshold Converged? Maximum Force 0.074798 0.000450 NO RMS Force 0.026010 0.000300 NO Maximum Displacement 0.322893 0.001800 NO RMS Displacement 0.095718 0.001200 NO Predicted change in Energy=-5.755201D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042076 -0.063325 0.031050 2 1 0 -0.001558 -0.170867 1.098136 3 1 0 1.054425 -0.170026 -0.307479 4 6 0 -0.563599 1.065099 -0.420561 5 1 0 -0.949504 1.629007 0.405327 6 6 0 0.347371 1.953660 -1.300309 7 1 0 0.698440 1.372585 -2.132740 8 1 0 1.183678 2.280422 -0.712620 9 6 0 -0.409529 3.193316 -1.835519 10 1 0 -1.242378 2.866555 -2.428100 11 1 0 0.258271 3.774392 -2.443987 12 6 0 -0.935307 4.081878 -0.683398 13 1 0 -1.585327 3.517970 -0.044268 14 6 0 -1.562982 5.210302 -1.103898 15 1 0 -1.581264 5.317003 -2.171192 16 1 0 -2.554495 5.317844 -0.707063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073379 0.000000 3 H 1.072771 1.758083 0.000000 4 C 1.357989 2.037141 2.038706 0.000000 5 H 1.996823 2.148984 2.785739 1.071917 0.000000 6 C 2.435970 3.223028 2.448608 1.547050 2.167136 7 H 2.678552 3.648397 2.416186 2.149151 3.036982 8 H 2.710987 3.269929 2.487075 2.148321 2.494917 9 C 3.780706 4.482243 3.973681 2.560303 2.785682 10 H 4.035025 4.816628 4.358114 2.781401 3.105737 11 H 4.571719 5.308410 4.555980 3.479941 3.765632 12 C 4.318382 4.704423 4.709462 3.050935 2.683673 13 H 3.934436 4.173839 4.543004 2.683673 2.043181 14 C 5.628095 6.020297 6.035978 4.318382 3.934436 15 H 6.035978 6.580326 6.366142 4.709462 4.543004 16 H 6.020297 6.316818 6.580326 4.704423 4.173839 6 7 8 9 10 6 C 0.000000 7 H 1.074169 0.000000 8 H 1.073108 1.753958 0.000000 9 C 1.547933 2.151976 2.152345 0.000000 10 H 2.152345 2.466973 3.028558 1.073108 0.000000 11 H 2.151976 2.461564 2.466973 1.074169 1.753958 12 C 2.560303 3.479941 2.781401 1.547050 2.148321 13 H 2.785682 3.765632 3.105737 2.167136 2.494917 14 C 3.780706 4.571719 4.035025 2.435970 2.710987 15 H 3.973681 4.555980 4.358114 2.448608 2.487075 16 H 4.482243 5.308410 4.816628 3.223028 3.269929 11 12 13 14 15 11 H 0.000000 12 C 2.149151 0.000000 13 H 3.036982 1.071917 0.000000 14 C 2.678552 1.357989 1.996823 0.000000 15 H 2.416186 2.038706 2.785739 1.072771 0.000000 16 H 3.648397 2.037141 2.148984 1.073379 1.758083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120410 2.811470 -0.443153 2 1 0 0.639268 3.093038 -1.339617 3 1 0 0.687725 3.107889 0.417735 4 6 0 -0.249398 1.504943 -0.424101 5 1 0 0.078603 1.018562 -1.321238 6 6 0 0.249398 0.732683 0.820160 7 1 0 -0.114552 1.225440 1.702527 8 1 0 1.322490 0.737605 0.823155 9 6 0 -0.249398 -0.732683 0.820160 10 1 0 -1.322490 -0.737605 0.823155 11 1 0 0.114552 -1.225440 1.702527 12 6 0 0.249398 -1.504943 -0.424101 13 1 0 -0.078603 -1.018562 -1.321238 14 6 0 -0.120410 -2.811470 -0.443153 15 1 0 -0.687725 -3.107889 0.417735 16 1 0 -0.639268 -3.093038 -1.339617 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5490456 1.6271730 1.4759410 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9489378722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.540751364 A.U. after 13 cycles Convg = 0.6416D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.008617127 0.066895756 0.011961827 2 1 -0.018541164 -0.030135589 0.000794066 3 1 -0.003639336 -0.030956493 -0.018417246 4 6 0.079656884 -0.010952362 0.041260255 5 1 -0.037464209 -0.001466598 -0.009803000 6 6 -0.039685862 0.001140148 -0.027189266 7 1 0.006254505 -0.003760718 -0.005015135 8 1 0.004032742 0.000757981 0.005864514 9 6 0.038862907 -0.001140148 0.028353101 10 1 -0.006873364 -0.000757981 -0.001847267 11 1 0.002643479 0.003760718 -0.007568516 12 6 -0.065452836 0.010952362 -0.061347812 13 1 0.021730427 0.001466598 0.032053928 14 6 -0.014150094 -0.066895756 -0.004137029 15 1 0.018577058 0.030956493 -0.002707884 16 1 0.005431736 0.030135589 0.017745465 ------------------------------------------------------------------- Cartesian Forces: Max 0.079656884 RMS 0.028409397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046795410 RMS 0.018316552 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= -5.26D-02 DEPred=-5.76D-02 R= 9.15D-01 SS= 1.41D+00 RLast= 2.99D-01 DXNew= 5.0454D-01 8.9704D-01 Trust test= 9.15D-01 RLast= 2.99D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.17558224 RMS(Int)= 0.01497123 Iteration 2 RMS(Cart)= 0.01212643 RMS(Int)= 0.00939279 Iteration 3 RMS(Cart)= 0.00012063 RMS(Int)= 0.00939201 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00939201 ClnCor: largest displacement from symmetrization is 1.83D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.00456 0.01277 0.00000 0.01277 2.04116 R2 2.02724 0.00546 0.01047 0.00000 0.01047 2.03772 R3 2.56623 -0.01275 0.01054 0.00000 0.01054 2.57677 R4 2.02563 0.00516 0.00724 0.00000 0.00724 2.03287 R5 2.92350 0.00161 0.02665 0.00000 0.02665 2.95015 R6 2.02989 0.00797 0.01576 0.00000 0.01576 2.04564 R7 2.02788 0.00659 0.01175 0.00000 0.01175 2.03963 R8 2.92517 0.00623 0.02998 0.00000 0.02998 2.95515 R9 2.02788 0.00659 0.01175 0.00000 0.01175 2.03963 R10 2.02989 0.00797 0.01576 0.00000 0.01576 2.04564 R11 2.92350 0.00161 0.02665 0.00000 0.02665 2.95015 R12 2.02563 0.00516 0.00724 0.00000 0.00724 2.03287 R13 2.56623 -0.01275 0.01054 0.00000 0.01054 2.57677 R14 2.02724 0.00546 0.01047 0.00000 0.01047 2.03772 R15 2.02839 0.00456 0.01277 0.00000 0.01277 2.04116 A1 1.91996 -0.00024 0.01865 0.00000 -0.01248 1.90748 A2 1.97766 0.03349 0.13405 0.00000 0.10887 2.08653 A3 1.98078 0.03478 0.14029 0.00000 0.11518 2.09596 A4 1.91929 -0.00088 0.01732 0.00000 0.00301 1.92230 A5 1.98641 0.04343 0.15155 0.00000 0.14103 2.12744 A6 1.92621 0.00267 0.03115 0.00000 0.01862 1.94483 A7 1.89910 -0.00460 -0.02307 0.00000 -0.02323 1.87587 A8 1.89903 -0.00768 -0.02322 0.00000 -0.02356 1.87547 A9 1.94837 0.01864 0.07547 0.00000 0.07561 2.02398 A10 1.91178 0.00155 0.00230 0.00000 0.00146 1.91325 A11 1.90190 -0.00518 -0.01747 0.00000 -0.01732 1.88457 A12 1.90347 -0.00285 -0.01433 0.00000 -0.01427 1.88920 A13 1.90347 -0.00285 -0.01433 0.00000 -0.01427 1.88920 A14 1.90190 -0.00518 -0.01747 0.00000 -0.01732 1.88457 A15 1.94837 0.01864 0.07547 0.00000 0.07561 2.02398 A16 1.91178 0.00155 0.00230 0.00000 0.00146 1.91325 A17 1.89903 -0.00768 -0.02322 0.00000 -0.02356 1.87547 A18 1.89910 -0.00460 -0.02307 0.00000 -0.02323 1.87587 A19 1.92621 0.00267 0.03115 0.00000 0.01862 1.94483 A20 1.98641 0.04343 0.15155 0.00000 0.14103 2.12744 A21 1.91929 -0.00088 0.01732 0.00000 0.00301 1.92230 A22 1.98078 0.03478 0.14029 0.00000 0.11518 2.09596 A23 1.97766 0.03349 0.13405 0.00000 0.10887 2.08653 A24 1.91996 -0.00024 0.01865 0.00000 -0.01248 1.90748 D1 0.01787 0.01135 0.03573 0.00000 0.04240 0.06027 D2 2.18913 0.04644 0.18946 0.00000 0.19871 2.38783 D3 -2.18828 -0.04680 -0.18777 0.00000 -0.19702 -2.38530 D4 -0.01702 -0.01171 -0.03404 0.00000 -0.04071 -0.05773 D5 1.00023 -0.02076 -0.09394 0.00000 -0.09588 0.90435 D6 -1.08175 -0.01549 -0.06911 0.00000 -0.07180 -1.15355 D7 3.09988 -0.01856 -0.08343 0.00000 -0.08573 3.01415 D8 -3.11542 0.01268 0.05234 0.00000 0.05502 -3.06041 D9 1.08578 0.01795 0.07717 0.00000 0.07909 1.16487 D10 -1.01577 0.01488 0.06285 0.00000 0.06517 -0.95061 D11 -1.04855 -0.00122 -0.00270 0.00000 -0.00265 -1.05119 D12 -3.13477 0.00165 0.01364 0.00000 0.01364 -3.12114 D13 1.05040 -0.00092 0.00641 0.00000 0.00652 1.05693 D14 1.04946 0.00135 0.00452 0.00000 0.00447 1.05393 D15 -1.03677 0.00422 0.02086 0.00000 0.02075 -1.01602 D16 -3.13477 0.00165 0.01364 0.00000 0.01364 -3.12114 D17 3.13569 -0.00152 -0.01181 0.00000 -0.01181 3.12387 D18 1.04946 0.00135 0.00452 0.00000 0.00447 1.05393 D19 -1.04855 -0.00122 -0.00270 0.00000 -0.00265 -1.05119 D20 -1.01577 0.01488 0.06285 0.00000 0.06517 -0.95061 D21 3.09988 -0.01856 -0.08343 0.00000 -0.08573 3.01415 D22 1.08578 0.01795 0.07717 0.00000 0.07909 1.16487 D23 -1.08175 -0.01549 -0.06911 0.00000 -0.07180 -1.15355 D24 -3.11542 0.01268 0.05234 0.00000 0.05502 -3.06041 D25 1.00023 -0.02076 -0.09394 0.00000 -0.09588 0.90435 D26 -0.01702 -0.01171 -0.03404 0.00000 -0.04071 -0.05773 D27 2.18913 0.04644 0.18946 0.00000 0.19871 2.38783 D28 -2.18828 -0.04680 -0.18777 0.00000 -0.19702 -2.38530 D29 0.01787 0.01135 0.03573 0.00000 0.04240 0.06027 Item Value Threshold Converged? Maximum Force 0.046795 0.000450 NO RMS Force 0.018317 0.000300 NO Maximum Displacement 0.568414 0.001800 NO RMS Displacement 0.169660 0.001200 NO Predicted change in Energy=-5.553425D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130954 -0.173761 0.093303 2 1 0 -0.006314 -0.464511 1.124476 3 1 0 1.114974 -0.470818 -0.232613 4 6 0 -0.414376 0.992941 -0.354736 5 1 0 -0.887418 1.516541 0.457245 6 6 0 0.375587 1.970603 -1.280656 7 1 0 0.753377 1.394044 -2.115328 8 1 0 1.201827 2.362786 -0.707540 9 6 0 -0.437464 3.176374 -1.855570 10 1 0 -1.253216 2.784191 -2.443518 11 1 0 0.223542 3.752933 -2.489978 12 6 0 -1.047109 4.154036 -0.802145 13 1 0 -1.654971 3.630436 -0.085497 14 6 0 -1.651301 5.320738 -1.166942 15 1 0 -1.672030 5.617794 -2.203323 16 1 0 -2.577744 5.611488 -0.693800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080137 0.000000 3 H 1.078313 1.760403 0.000000 4 C 1.363568 2.116306 2.120475 0.000000 5 H 2.006653 2.268504 2.904319 1.075750 0.000000 6 C 2.558497 3.443877 2.757829 1.561151 2.195827 7 H 2.779114 3.811521 2.674524 2.150400 3.053743 8 H 2.867435 3.579036 2.874440 2.147803 2.537282 9 C 3.917220 4.724681 4.283230 2.649607 2.882121 10 H 4.135320 4.983915 4.592548 2.876671 3.186717 11 H 4.701153 5.559132 4.871387 3.547359 3.862875 12 C 4.573782 5.111370 5.136948 3.254696 2.927105 13 H 4.206354 4.577193 4.951214 2.927105 2.313495 14 C 5.912205 6.436279 6.485935 4.573782 4.206354 15 H 6.485935 7.130449 6.980135 5.136948 4.951214 16 H 6.436279 6.843694 7.130449 5.111370 4.577193 6 7 8 9 10 6 C 0.000000 7 H 1.082507 0.000000 8 H 1.079324 1.766758 0.000000 9 C 1.563798 2.159231 2.160364 0.000000 10 H 2.160364 2.463054 3.036187 1.079324 0.000000 11 H 2.159231 2.446516 2.463054 1.082507 1.766758 12 C 2.649607 3.547359 2.876671 1.561151 2.147803 13 H 2.882121 3.862875 3.186717 2.195827 2.537282 14 C 3.917220 4.701153 4.135320 2.558497 2.867435 15 H 4.283230 4.871387 4.592548 2.757829 2.874440 16 H 4.724681 5.559132 4.983915 3.443877 3.579036 11 12 13 14 15 11 H 0.000000 12 C 2.150400 0.000000 13 H 3.053743 1.075750 0.000000 14 C 2.779114 1.363568 2.006653 0.000000 15 H 2.674524 2.120475 2.904319 1.078313 0.000000 16 H 3.811521 2.116306 2.268504 1.080137 1.760403 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020920 2.956028 -0.449872 2 1 0 0.317675 3.407069 -1.371073 3 1 0 0.437642 3.462519 0.384362 4 6 0 -0.234854 1.610312 -0.398896 5 1 0 0.038410 1.156110 -1.334987 6 6 0 0.234854 0.745795 0.813200 7 1 0 -0.142524 1.214927 1.712824 8 1 0 1.314044 0.760196 0.822283 9 6 0 -0.234854 -0.745795 0.813200 10 1 0 -1.314044 -0.760196 0.822283 11 1 0 0.142524 -1.214927 1.712824 12 6 0 0.234854 -1.610312 -0.398896 13 1 0 -0.038410 -1.156110 -1.334987 14 6 0 0.020920 -2.956028 -0.449872 15 1 0 -0.437642 -3.462519 0.384362 16 1 0 -0.317675 -3.407069 -1.371073 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9221371 1.4586615 1.3327595 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.2627374088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.601786811 A.U. after 13 cycles Convg = 0.2274D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.014829873 0.057139750 0.001024364 2 1 -0.019600107 -0.010174460 -0.008398363 3 1 -0.010203981 -0.014545352 -0.019891248 4 6 0.061547781 -0.008716343 0.047070375 5 1 -0.029832248 -0.000593121 -0.011744943 6 6 -0.025719819 -0.011226696 -0.010338848 7 1 0.005105136 0.002187540 -0.001288537 8 1 0.002582537 -0.001471543 0.002654446 9 6 0.018320833 0.011226696 0.020802595 10 1 -0.003363481 0.001471543 -0.001550024 11 1 -0.000486868 -0.002187540 -0.005242680 12 6 -0.064894302 0.008716343 -0.042337679 13 1 0.021017321 0.000593121 0.024211132 14 6 -0.005909071 -0.057139750 -0.013640284 15 1 0.022154975 0.014545352 0.002989989 16 1 0.014451421 0.010174460 0.015679704 ------------------------------------------------------------------- Cartesian Forces: Max 0.064894302 RMS 0.023099696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.042686685 RMS 0.013037097 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Linear search step of 0.690 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.17548. Iteration 1 RMS(Cart)= 0.16772389 RMS(Int)= 0.01824381 Iteration 2 RMS(Cart)= 0.01137203 RMS(Int)= 0.01258011 Iteration 3 RMS(Cart)= 0.00029462 RMS(Int)= 0.01257731 Iteration 4 RMS(Cart)= 0.00000672 RMS(Int)= 0.01257731 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.01257731 ClnCor: largest displacement from symmetrization is 4.16D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04116 -0.00279 0.01501 0.00000 0.01501 2.05617 R2 2.03772 0.00071 0.01231 0.00000 0.01231 2.05003 R3 2.57677 -0.04269 0.01239 0.00000 0.01239 2.58916 R4 2.03287 0.00396 0.00851 0.00000 0.00851 2.04139 R5 2.95015 -0.01816 0.03132 0.00000 0.03132 2.98147 R6 2.04564 0.00161 0.01852 0.00000 0.01852 2.06416 R7 2.03963 0.00285 0.01381 0.00000 0.01381 2.05344 R8 2.95515 -0.01072 0.03524 0.00000 0.03524 2.99039 R9 2.03963 0.00285 0.01381 0.00000 0.01381 2.05344 R10 2.04564 0.00161 0.01852 0.00000 0.01852 2.06416 R11 2.95015 -0.01816 0.03132 0.00000 0.03132 2.98147 R12 2.03287 0.00396 0.00851 0.00000 0.00851 2.04139 R13 2.57677 -0.04269 0.01239 0.00000 0.01239 2.58916 R14 2.03772 0.00071 0.01231 0.00000 0.01231 2.05003 R15 2.04116 -0.00279 0.01501 0.00000 0.01501 2.05617 A1 1.90748 0.00811 -0.01466 0.00000 -0.05344 1.85404 A2 2.08653 0.00535 0.12798 0.00000 0.09140 2.17793 A3 2.09596 0.01002 0.13539 0.00000 0.09887 2.19483 A4 1.92230 0.00976 0.00353 0.00000 -0.01685 1.90544 A5 2.12744 0.00279 0.16578 0.00000 0.14900 2.27644 A6 1.94483 0.00487 0.02189 0.00000 0.00329 1.94812 A7 1.87587 0.00587 -0.02730 0.00000 -0.02757 1.84830 A8 1.87547 -0.00045 -0.02769 0.00000 -0.02827 1.84720 A9 2.02398 -0.00840 0.08888 0.00000 0.08906 2.11304 A10 1.91325 -0.00268 0.00172 0.00000 0.00031 1.91356 A11 1.88457 0.00036 -0.02036 0.00000 -0.02014 1.86443 A12 1.88920 0.00528 -0.01677 0.00000 -0.01671 1.87249 A13 1.88920 0.00528 -0.01677 0.00000 -0.01671 1.87249 A14 1.88457 0.00036 -0.02036 0.00000 -0.02014 1.86443 A15 2.02398 -0.00840 0.08888 0.00000 0.08906 2.11304 A16 1.91325 -0.00268 0.00172 0.00000 0.00031 1.91356 A17 1.87547 -0.00045 -0.02769 0.00000 -0.02827 1.84720 A18 1.87587 0.00587 -0.02730 0.00000 -0.02757 1.84830 A19 1.94483 0.00487 0.02189 0.00000 0.00329 1.94812 A20 2.12744 0.00279 0.16578 0.00000 0.14900 2.27644 A21 1.92230 0.00976 0.00353 0.00000 -0.01685 1.90544 A22 2.09596 0.01002 0.13539 0.00000 0.09887 2.19483 A23 2.08653 0.00535 0.12798 0.00000 0.09140 2.17793 A24 1.90748 0.00811 -0.01466 0.00000 -0.05344 1.85404 D1 0.06027 0.00744 0.04984 0.00000 0.05441 0.11468 D2 2.38783 0.03006 0.23358 0.00000 0.23959 2.62742 D3 -2.38530 -0.03269 -0.23159 0.00000 -0.23760 -2.62290 D4 -0.05773 -0.01008 -0.04785 0.00000 -0.05243 -0.11016 D5 0.90435 -0.01348 -0.11270 0.00000 -0.11469 0.78966 D6 -1.15355 -0.01317 -0.08440 0.00000 -0.08769 -1.24125 D7 3.01415 -0.01410 -0.10077 0.00000 -0.10337 2.91078 D8 -3.06041 0.01135 0.06467 0.00000 0.06794 -2.99247 D9 1.16487 0.01166 0.09297 0.00000 0.09494 1.25981 D10 -0.95061 0.01072 0.07660 0.00000 0.07926 -0.87135 D11 -1.05119 -0.00071 -0.00311 0.00000 -0.00305 -1.05424 D12 -3.12114 -0.00063 0.01603 0.00000 0.01605 -3.10509 D13 1.05693 -0.00292 0.00766 0.00000 0.00784 1.06476 D14 1.05393 0.00158 0.00525 0.00000 0.00517 1.05910 D15 -1.01602 0.00166 0.02440 0.00000 0.02426 -0.99175 D16 -3.12114 -0.00063 0.01603 0.00000 0.01605 -3.10509 D17 3.12387 0.00150 -0.01389 0.00000 -0.01393 3.10994 D18 1.05393 0.00158 0.00525 0.00000 0.00517 1.05910 D19 -1.05119 -0.00071 -0.00311 0.00000 -0.00305 -1.05424 D20 -0.95061 0.01072 0.07660 0.00000 0.07926 -0.87135 D21 3.01415 -0.01410 -0.10077 0.00000 -0.10337 2.91078 D22 1.16487 0.01166 0.09297 0.00000 0.09494 1.25981 D23 -1.15355 -0.01317 -0.08440 0.00000 -0.08769 -1.24125 D24 -3.06041 0.01135 0.06467 0.00000 0.06794 -2.99247 D25 0.90435 -0.01348 -0.11270 0.00000 -0.11469 0.78966 D26 -0.05773 -0.01008 -0.04785 0.00000 -0.05243 -0.11016 D27 2.38783 0.03006 0.23358 0.00000 0.23959 2.62742 D28 -2.38530 -0.03269 -0.23159 0.00000 -0.23760 -2.62290 D29 0.06027 0.00744 0.04984 0.00000 0.05441 0.11468 Item Value Threshold Converged? Maximum Force 0.042687 0.000450 NO RMS Force 0.013037 0.000300 NO Maximum Displacement 0.550601 0.001800 NO RMS Displacement 0.166260 0.001200 NO Predicted change in Energy=-1.378145D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235149 -0.281207 0.163231 2 1 0 -0.008719 -0.732518 1.122797 3 1 0 1.146770 -0.762183 -0.175087 4 6 0 -0.246688 0.922596 -0.279416 5 1 0 -0.804600 1.395444 0.515632 6 6 0 0.395164 1.986585 -1.251617 7 1 0 0.797931 1.418438 -2.093119 8 1 0 1.209766 2.442836 -0.695715 9 6 0 -0.471368 3.160391 -1.864348 10 1 0 -1.267011 2.704141 -2.447062 11 1 0 0.187752 3.728539 -2.524581 12 6 0 -1.174017 4.224381 -0.935137 13 1 0 -1.737625 3.751533 -0.144117 14 6 0 -1.751961 5.428184 -1.241868 15 1 0 -1.736866 5.909160 -2.214125 16 1 0 -2.575359 5.879494 -0.692092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088081 0.000000 3 H 1.084827 1.737969 0.000000 4 C 1.370126 2.182254 2.188856 0.000000 5 H 2.004101 2.351658 2.990032 1.080256 0.000000 6 C 2.677738 3.632421 3.046236 1.577727 2.216314 7 H 2.880387 3.952140 2.925003 2.150955 3.061734 8 H 3.017959 3.856756 3.247641 2.146088 2.573337 9 C 4.056456 4.928673 4.567118 2.751403 2.981675 10 H 4.240567 5.112515 4.796208 2.985573 3.271707 11 H 4.827488 5.765673 5.158141 3.619782 3.958660 12 C 4.846904 5.492163 5.552436 3.491660 3.200638 13 H 4.499921 4.969999 5.356708 3.200638 2.618580 14 C 6.206452 6.825304 6.918186 4.846904 4.499921 15 H 6.918186 7.631082 7.548500 5.552436 5.356708 16 H 6.825304 7.321213 7.631082 5.492163 4.969999 6 7 8 9 10 6 C 0.000000 7 H 1.092309 0.000000 8 H 1.086631 1.780937 0.000000 9 C 1.582447 2.167455 2.169516 0.000000 10 H 2.169516 2.458108 3.044654 1.086631 0.000000 11 H 2.167455 2.427971 2.458108 1.092309 1.780937 12 C 2.751403 3.619782 2.985573 1.577727 2.146088 13 H 2.981675 3.958660 3.271707 2.216314 2.573337 14 C 4.056456 4.827488 4.240567 2.677738 3.017959 15 H 4.567118 5.158141 4.796208 3.046236 3.247641 16 H 4.928673 5.765673 5.112515 3.632421 3.856756 11 12 13 14 15 11 H 0.000000 12 C 2.150955 0.000000 13 H 3.061734 1.080256 0.000000 14 C 2.880387 1.370126 2.004101 0.000000 15 H 2.925003 2.188856 2.990032 1.084827 0.000000 16 H 3.952140 2.182254 2.351658 1.088081 1.737969 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080020 3.102194 -0.452456 2 1 0 0.243760 3.652481 -1.376736 3 1 0 0.413312 3.751551 0.350103 4 6 0 -0.080020 1.743995 -0.369225 5 1 0 0.097361 1.305665 -1.340490 6 6 0 0.277205 0.741075 0.795147 7 1 0 -0.077978 1.211479 1.714768 8 1 0 1.361997 0.680033 0.811566 9 6 0 -0.277205 -0.741075 0.795147 10 1 0 -1.361997 -0.680033 0.811566 11 1 0 0.077978 -1.211479 1.714768 12 6 0 0.080020 -1.743995 -0.369225 13 1 0 -0.097361 -1.305665 -1.340490 14 6 0 -0.080020 -3.102194 -0.452456 15 1 0 -0.413312 -3.751551 0.350103 16 1 0 -0.243760 -3.652481 -1.376736 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4509635 1.3088820 1.2073516 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 204.9941141892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.622394575 A.U. after 12 cycles Convg = 0.9054D-08 -V/T = 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.017928482 0.039312156 -0.013300551 2 1 -0.017868776 0.010605767 -0.010040901 3 1 -0.011166441 0.002031314 -0.020269981 4 6 0.032593600 -0.008791772 0.051519421 5 1 -0.021299422 0.000398745 -0.012814126 6 6 -0.006238621 -0.019011011 0.002069603 7 1 0.002884366 0.008823946 0.002679337 8 1 0.000876117 -0.003689108 -0.001462570 9 6 0.000128300 0.019011011 0.006571696 10 1 0.001086885 0.003689108 -0.001313534 11 1 -0.003487559 -0.008823946 -0.001826294 12 6 -0.059437509 0.008791772 -0.013556400 13 1 0.019181082 -0.000398745 0.015809912 14 6 0.006563719 -0.039312156 -0.021336652 15 1 0.022832868 -0.002031314 0.003771161 16 1 0.015422911 -0.010605767 0.013499877 ------------------------------------------------------------------- Cartesian Forces: Max 0.059437509 RMS 0.018305825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.063638494 RMS 0.017084918 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01721 0.01989 Eigenvalues --- 0.02674 0.02681 0.03029 0.03231 0.03232 Eigenvalues --- 0.04315 0.05192 0.05195 0.10449 0.10470 Eigenvalues --- 0.13493 0.13540 0.14833 0.14858 0.15660 Eigenvalues --- 0.16000 0.16000 0.16758 0.20151 0.22239 Eigenvalues --- 0.22520 0.22598 0.28509 0.28519 0.29030 Eigenvalues --- 0.37090 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37262 Eigenvalues --- 0.53930 0.559421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.26303582D-02 EMin= 2.36803089D-03 Quartic linear search produced a step of -0.00452. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.769 Iteration 1 RMS(Cart)= 0.13766247 RMS(Int)= 0.00372792 Iteration 2 RMS(Cart)= 0.00544402 RMS(Int)= 0.00079328 Iteration 3 RMS(Cart)= 0.00001569 RMS(Int)= 0.00079320 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079320 ClnCor: largest displacement from symmetrization is 2.20D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05617 -0.00925 -0.00007 -0.01727 -0.01734 2.03884 R2 2.05003 -0.00396 -0.00006 -0.00804 -0.00810 2.04193 R3 2.58916 -0.06364 -0.00006 -0.07774 -0.07779 2.51137 R4 2.04139 0.00174 -0.00004 0.00187 0.00184 2.04322 R5 2.98147 -0.03247 -0.00014 -0.07091 -0.07105 2.91042 R6 2.06416 -0.00559 -0.00008 -0.01132 -0.01141 2.05276 R7 2.05344 -0.00164 -0.00006 -0.00444 -0.00450 2.04893 R8 2.99039 -0.02390 -0.00016 -0.05379 -0.05395 2.93645 R9 2.05344 -0.00164 -0.00006 -0.00444 -0.00450 2.04893 R10 2.06416 -0.00559 -0.00008 -0.01132 -0.01141 2.05276 R11 2.98147 -0.03247 -0.00014 -0.07091 -0.07105 2.91042 R12 2.04139 0.00174 -0.00004 0.00187 0.00184 2.04322 R13 2.58916 -0.06364 -0.00006 -0.07774 -0.07779 2.51137 R14 2.05003 -0.00396 -0.00006 -0.00804 -0.00810 2.04193 R15 2.05617 -0.00925 -0.00007 -0.01727 -0.01734 2.03884 A1 1.85404 0.02214 0.00024 0.08836 0.08628 1.94032 A2 2.17793 -0.01309 -0.00041 -0.03446 -0.03714 2.14079 A3 2.19483 -0.00427 -0.00045 -0.01105 -0.01377 2.18107 A4 1.90544 0.02118 0.00008 0.08842 0.08781 1.99325 A5 2.27644 -0.02667 -0.00067 -0.07246 -0.07391 2.20253 A6 1.94812 0.00891 -0.00001 0.04033 0.03931 1.98743 A7 1.84830 0.01488 0.00012 0.04707 0.04707 1.89537 A8 1.84720 0.00645 0.00013 0.01433 0.01453 1.86173 A9 2.11304 -0.03052 -0.00040 -0.08716 -0.08720 2.02584 A10 1.91356 -0.00581 0.00000 -0.01445 -0.01511 1.89845 A11 1.86443 0.00382 0.00009 0.00962 0.01033 1.87477 A12 1.87249 0.01171 0.00008 0.03248 0.03242 1.90492 A13 1.87249 0.01171 0.00008 0.03248 0.03242 1.90492 A14 1.86443 0.00382 0.00009 0.00962 0.01033 1.87477 A15 2.11304 -0.03052 -0.00040 -0.08716 -0.08720 2.02584 A16 1.91356 -0.00581 0.00000 -0.01445 -0.01511 1.89845 A17 1.84720 0.00645 0.00013 0.01433 0.01453 1.86173 A18 1.84830 0.01488 0.00012 0.04707 0.04707 1.89537 A19 1.94812 0.00891 -0.00001 0.04033 0.03931 1.98743 A20 2.27644 -0.02667 -0.00067 -0.07246 -0.07391 2.20253 A21 1.90544 0.02118 0.00008 0.08842 0.08781 1.99325 A22 2.19483 -0.00427 -0.00045 -0.01105 -0.01377 2.18107 A23 2.17793 -0.01309 -0.00041 -0.03446 -0.03714 2.14079 A24 1.85404 0.02214 0.00024 0.08836 0.08628 1.94032 D1 0.11468 0.00143 -0.00025 0.00080 0.00034 0.11502 D2 2.62742 0.01481 -0.00108 0.13210 0.13164 2.75906 D3 -2.62290 -0.01975 0.00107 -0.16577 -0.16532 -2.78822 D4 -0.11016 -0.00637 0.00024 -0.03448 -0.03402 -0.14418 D5 0.78966 -0.00720 0.00052 -0.07716 -0.07588 0.71377 D6 -1.24125 -0.01036 0.00040 -0.08886 -0.08837 -1.32961 D7 2.91078 -0.01035 0.00047 -0.08390 -0.08379 2.82699 D8 -2.99247 0.00937 -0.00031 0.06839 0.06851 -2.92396 D9 1.25981 0.00620 -0.00043 0.05669 0.05602 1.31583 D10 -0.87135 0.00621 -0.00036 0.06165 0.06060 -0.81075 D11 -1.05424 -0.00044 0.00001 -0.00338 -0.00344 -1.05768 D12 -3.10509 -0.00151 -0.00007 -0.00781 -0.00807 -3.11315 D13 1.06476 -0.00342 -0.00004 -0.01837 -0.01892 1.04584 D14 1.05910 0.00147 -0.00002 0.00718 0.00741 1.06651 D15 -0.99175 0.00039 -0.00011 0.00274 0.00279 -0.98896 D16 -3.10509 -0.00151 -0.00007 -0.00781 -0.00807 -3.11315 D17 3.10994 0.00255 0.00006 0.01162 0.01204 3.12198 D18 1.05910 0.00147 -0.00002 0.00718 0.00741 1.06651 D19 -1.05424 -0.00044 0.00001 -0.00338 -0.00344 -1.05768 D20 -0.87135 0.00621 -0.00036 0.06165 0.06060 -0.81075 D21 2.91078 -0.01035 0.00047 -0.08390 -0.08379 2.82699 D22 1.25981 0.00620 -0.00043 0.05669 0.05602 1.31583 D23 -1.24125 -0.01036 0.00040 -0.08886 -0.08837 -1.32961 D24 -2.99247 0.00937 -0.00031 0.06839 0.06851 -2.92396 D25 0.78966 -0.00720 0.00052 -0.07716 -0.07588 0.71377 D26 -0.11016 -0.00637 0.00024 -0.03448 -0.03402 -0.14418 D27 2.62742 0.01481 -0.00108 0.13210 0.13164 2.75906 D28 -2.62290 -0.01975 0.00107 -0.16577 -0.16532 -2.78822 D29 0.11468 0.00143 -0.00025 0.00080 0.00034 0.11502 Item Value Threshold Converged? Maximum Force 0.063638 0.000450 NO RMS Force 0.017085 0.000300 NO Maximum Displacement 0.316503 0.001800 NO RMS Displacement 0.139147 0.001200 NO Predicted change in Energy=-4.370215D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198907 -0.113721 0.136957 2 1 0 -0.123420 -0.588185 1.050754 3 1 0 1.069862 -0.605473 -0.271932 4 6 0 -0.268876 1.064054 -0.263241 5 1 0 -0.910472 1.553872 0.456123 6 6 0 0.420948 2.031268 -1.243359 7 1 0 0.857522 1.452071 -2.052012 8 1 0 1.218308 2.516697 -0.691843 9 6 0 -0.487749 3.115709 -1.885904 10 1 0 -1.273510 2.630280 -2.453824 11 1 0 0.129132 3.694906 -2.567062 12 6 0 -1.181871 4.082922 -0.908826 13 1 0 -1.646229 3.593104 -0.064135 14 6 0 -1.715109 5.260697 -1.216457 15 1 0 -1.619924 5.752450 -2.173897 16 1 0 -2.469203 5.735161 -0.607965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078906 0.000000 3 H 1.080542 1.781493 0.000000 4 C 1.328960 2.116042 2.140004 0.000000 5 H 2.028166 2.358272 3.019032 1.081227 0.000000 6 C 2.560381 3.524319 2.883949 1.540127 2.211069 7 H 2.770751 3.840840 2.728967 2.149193 3.070327 8 H 2.940269 3.804888 3.153776 2.122637 2.603183 9 C 3.872038 4.740836 4.344911 2.624924 2.846598 10 H 4.050888 4.895231 4.552158 2.874196 3.123819 11 H 4.671426 5.612240 4.964459 3.519571 3.847655 12 C 4.540046 5.174893 5.239941 3.219302 2.886665 13 H 4.145542 4.587494 5.004835 2.886665 2.229456 14 C 5.863408 6.471719 6.562023 4.540046 4.145542 15 H 6.562023 7.269219 7.160698 5.239941 5.004835 16 H 6.471719 6.945412 7.269219 5.174893 4.587494 6 7 8 9 10 6 C 0.000000 7 H 1.086272 0.000000 8 H 1.084248 1.764555 0.000000 9 C 1.553900 2.145935 2.166847 0.000000 10 H 2.166847 2.467980 3.053954 1.084248 0.000000 11 H 2.145935 2.413739 2.467980 1.086272 1.764555 12 C 2.624924 3.519571 2.874196 1.540127 2.122637 13 H 2.846598 3.847655 3.123819 2.211069 2.603183 14 C 3.872038 4.671426 4.050888 2.560381 2.940269 15 H 4.344911 4.964459 4.552158 2.883949 3.153776 16 H 4.740836 5.612240 4.895231 3.524319 3.804888 11 12 13 14 15 11 H 0.000000 12 C 2.149193 0.000000 13 H 3.070327 1.081227 0.000000 14 C 2.770751 1.328960 2.028166 0.000000 15 H 2.728967 2.140004 3.019032 1.080542 0.000000 16 H 3.840840 2.116042 2.358272 1.078906 1.781493 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058769 2.931115 -0.448157 2 1 0 0.122257 3.470553 -1.380366 3 1 0 0.310404 3.566868 0.388544 4 6 0 -0.058769 1.608578 -0.391472 5 1 0 0.027686 1.114384 -1.349256 6 6 0 0.307638 0.713449 0.807061 7 1 0 -0.015306 1.206772 1.719380 8 1 0 1.388955 0.634400 0.817106 9 6 0 -0.307638 -0.713449 0.807061 10 1 0 -1.388955 -0.634400 0.817106 11 1 0 0.015306 -1.206772 1.719380 12 6 0 0.058769 -1.608578 -0.391472 13 1 0 -0.027686 -1.114384 -1.349256 14 6 0 -0.058769 -2.931115 -0.448157 15 1 0 -0.310404 -3.566868 0.388544 16 1 0 -0.122257 -3.470553 -1.380366 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1408393 1.4723983 1.3427787 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4374743281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.663893006 A.U. after 11 cycles Convg = 0.8062D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.011060379 0.005653090 -0.000256783 2 1 -0.009544018 0.002629206 -0.005671368 3 1 -0.007215506 0.002499789 -0.010873509 4 6 0.023914289 0.009850303 0.029596516 5 1 -0.012132171 -0.003350866 -0.011717626 6 6 -0.010985810 -0.013004516 -0.002791253 7 1 0.002966489 0.001564028 0.001822789 8 1 0.000733801 0.000916677 -0.000959096 9 6 0.006293555 0.013004516 0.009427103 10 1 0.000659644 -0.000916677 -0.001011533 11 1 -0.002707371 -0.001564028 -0.002189236 12 6 -0.035875293 -0.009850303 -0.012681103 13 1 0.015091541 0.003350866 0.007532446 14 6 -0.003444696 -0.005653090 -0.010513419 15 1 0.012656811 -0.002499789 0.003178341 16 1 0.008528356 -0.002629206 0.007107731 ------------------------------------------------------------------- Cartesian Forces: Max 0.035875293 RMS 0.010440559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016621139 RMS 0.006650885 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.15D-02 DEPred=-4.37D-02 R= 9.50D-01 SS= 1.41D+00 RLast= 5.03D-01 DXNew= 8.4853D-01 1.5091D+00 Trust test= 9.50D-01 RLast= 5.03D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01582 0.01895 Eigenvalues --- 0.02681 0.02703 0.02820 0.03664 0.03670 Eigenvalues --- 0.04652 0.05259 0.05264 0.09705 0.09727 Eigenvalues --- 0.13066 0.13085 0.15069 0.15094 0.15389 Eigenvalues --- 0.16000 0.16000 0.16801 0.20982 0.22100 Eigenvalues --- 0.22334 0.23328 0.28238 0.28519 0.29036 Eigenvalues --- 0.37037 0.37181 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37470 Eigenvalues --- 0.53930 0.555541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.31908360D-02 EMin= 2.36824084D-03 Quartic linear search produced a step of 0.71017. Iteration 1 RMS(Cart)= 0.11912983 RMS(Int)= 0.01140498 Iteration 2 RMS(Cart)= 0.01514714 RMS(Int)= 0.00411233 Iteration 3 RMS(Cart)= 0.00015418 RMS(Int)= 0.00411028 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00411028 ClnCor: largest displacement from symmetrization is 8.48D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03884 -0.00311 -0.01231 0.00192 -0.01039 2.02844 R2 2.04193 -0.00284 -0.00575 -0.00588 -0.01163 2.03030 R3 2.51137 -0.01662 -0.05525 0.02324 -0.03201 2.47936 R4 2.04322 -0.00211 0.00130 -0.01222 -0.01092 2.03230 R5 2.91042 -0.01289 -0.05046 -0.00086 -0.05132 2.85910 R6 2.05276 -0.00100 -0.00810 0.00429 -0.00381 2.04894 R7 2.04893 0.00046 -0.00320 0.00435 0.00116 2.05009 R8 2.93645 -0.00577 -0.03831 0.01967 -0.01864 2.91781 R9 2.04893 0.00046 -0.00320 0.00435 0.00116 2.05009 R10 2.05276 -0.00100 -0.00810 0.00429 -0.00381 2.04894 R11 2.91042 -0.01289 -0.05046 -0.00086 -0.05132 2.85910 R12 2.04322 -0.00211 0.00130 -0.01222 -0.01092 2.03230 R13 2.51137 -0.01662 -0.05525 0.02324 -0.03201 2.47936 R14 2.04193 -0.00284 -0.00575 -0.00588 -0.01163 2.03030 R15 2.03884 -0.00311 -0.01231 0.00192 -0.01039 2.02844 A1 1.94032 0.01086 0.06127 0.02694 0.08358 2.02390 A2 2.14079 -0.00323 -0.02638 0.01454 -0.01646 2.12433 A3 2.18107 -0.00534 -0.00978 -0.03394 -0.04834 2.13273 A4 1.99325 0.00883 0.06236 0.03271 0.08284 2.07609 A5 2.20253 -0.00856 -0.05249 0.02724 -0.03779 2.16475 A6 1.98743 0.00406 0.02792 0.02457 0.03943 2.02686 A7 1.89537 0.00264 0.03343 -0.03121 0.00223 1.89760 A8 1.86173 0.00332 0.01032 0.02044 0.03079 1.89252 A9 2.02584 -0.00792 -0.06193 0.02981 -0.03175 1.99409 A10 1.89845 -0.00223 -0.01073 -0.00778 -0.01903 1.87942 A11 1.87477 0.00270 0.00734 0.01289 0.02071 1.89547 A12 1.90492 0.00158 0.02302 -0.02647 -0.00333 1.90158 A13 1.90492 0.00158 0.02302 -0.02647 -0.00333 1.90158 A14 1.87477 0.00270 0.00734 0.01289 0.02071 1.89547 A15 2.02584 -0.00792 -0.06193 0.02981 -0.03175 1.99409 A16 1.89845 -0.00223 -0.01073 -0.00778 -0.01903 1.87942 A17 1.86173 0.00332 0.01032 0.02044 0.03079 1.89252 A18 1.89537 0.00264 0.03343 -0.03121 0.00223 1.89760 A19 1.98743 0.00406 0.02792 0.02457 0.03943 2.02686 A20 2.20253 -0.00856 -0.05249 0.02724 -0.03779 2.16475 A21 1.99325 0.00883 0.06236 0.03271 0.08284 2.07609 A22 2.18107 -0.00534 -0.00978 -0.03394 -0.04834 2.13273 A23 2.14079 -0.00323 -0.02638 0.01454 -0.01646 2.12433 A24 1.94032 0.01086 0.06127 0.02694 0.08358 2.02390 D1 0.11502 0.00054 0.00024 -0.06549 -0.06761 0.04741 D2 2.75906 0.01237 0.09348 0.13806 0.23419 2.99325 D3 -2.78822 -0.01364 -0.11740 -0.11130 -0.23135 -3.01957 D4 -0.14418 -0.00181 -0.02416 0.09224 0.07045 -0.07373 D5 0.71377 -0.00734 -0.05389 -0.15734 -0.20979 0.50398 D6 -1.32961 -0.00783 -0.06276 -0.14322 -0.20513 -1.53475 D7 2.82699 -0.00720 -0.05951 -0.14414 -0.20284 2.62415 D8 -2.92396 0.00562 0.04865 0.04759 0.09563 -2.82833 D9 1.31583 0.00513 0.03979 0.06172 0.10028 1.41612 D10 -0.81075 0.00576 0.04303 0.06079 0.10258 -0.70817 D11 -1.05768 0.00014 -0.00244 0.03289 0.03044 -1.02724 D12 -3.11315 0.00043 -0.00573 0.04917 0.04336 -3.06979 D13 1.04584 0.00023 -0.01344 0.05983 0.04621 1.09206 D14 1.06651 0.00033 0.00526 0.02223 0.02758 1.09409 D15 -0.98896 0.00063 0.00198 0.03850 0.04050 -0.94846 D16 -3.11315 0.00043 -0.00573 0.04917 0.04336 -3.06979 D17 3.12198 0.00004 0.00855 0.00596 0.01467 3.13664 D18 1.06651 0.00033 0.00526 0.02223 0.02758 1.09409 D19 -1.05768 0.00014 -0.00244 0.03289 0.03044 -1.02724 D20 -0.81075 0.00576 0.04303 0.06079 0.10258 -0.70817 D21 2.82699 -0.00720 -0.05951 -0.14414 -0.20284 2.62415 D22 1.31583 0.00513 0.03979 0.06172 0.10028 1.41612 D23 -1.32961 -0.00783 -0.06276 -0.14322 -0.20513 -1.53475 D24 -2.92396 0.00562 0.04865 0.04759 0.09563 -2.82833 D25 0.71377 -0.00734 -0.05389 -0.15734 -0.20979 0.50398 D26 -0.14418 -0.00181 -0.02416 0.09224 0.07045 -0.07373 D27 2.75906 0.01237 0.09348 0.13806 0.23419 2.99325 D28 -2.78822 -0.01364 -0.11740 -0.11130 -0.23135 -3.01957 D29 0.11502 0.00054 0.00024 -0.06549 -0.06761 0.04741 Item Value Threshold Converged? Maximum Force 0.016621 0.000450 NO RMS Force 0.006651 0.000300 NO Maximum Displacement 0.324238 0.001800 NO RMS Displacement 0.130654 0.001200 NO Predicted change in Energy=-2.216318D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226036 -0.057202 0.091275 2 1 0 -0.182678 -0.646815 0.889718 3 1 0 1.069025 -0.481104 -0.422524 4 6 0 -0.228097 1.142959 -0.182180 5 1 0 -1.000435 1.561224 0.438416 6 6 0 0.422439 2.090598 -1.165978 7 1 0 0.930943 1.508121 -1.926076 8 1 0 1.172382 2.670758 -0.638797 9 6 0 -0.561201 3.056379 -1.861516 10 1 0 -1.308213 2.476219 -2.392843 11 1 0 -0.014075 3.638856 -2.594304 12 6 0 -1.271889 4.004017 -0.920252 13 1 0 -1.599547 3.585753 0.014780 14 6 0 -1.681083 5.204179 -1.257261 15 1 0 -1.477664 5.628080 -2.223306 16 1 0 -2.297624 5.793792 -0.605775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073406 0.000000 3 H 1.074390 1.821044 0.000000 4 C 1.312022 2.086701 2.092337 0.000000 5 H 2.060107 2.397465 3.032324 1.075449 0.000000 6 C 2.496458 3.476418 2.753987 1.512969 2.208820 7 H 2.648931 3.716530 2.497348 2.125533 3.053500 8 H 2.978312 3.896003 3.160963 2.122265 2.666944 9 C 3.758659 4.628846 4.152363 2.567548 2.778148 10 H 3.865616 4.668552 4.275415 2.798439 2.991316 11 H 4.575023 5.525741 4.781610 3.477592 3.806160 12 C 4.445275 5.108093 5.083692 3.133673 2.808364 13 H 4.075503 4.548370 4.883834 2.808364 2.153397 14 C 5.756542 6.410060 6.370425 4.445275 4.075503 15 H 6.370425 7.123357 6.859342 5.083692 4.883834 16 H 6.410060 6.941968 7.123357 5.108093 4.548370 6 7 8 9 10 6 C 0.000000 7 H 1.084253 0.000000 8 H 1.084860 1.751315 0.000000 9 C 1.544038 2.151224 2.156167 0.000000 10 H 2.156167 2.483728 3.044318 1.084860 0.000000 11 H 2.151224 2.424792 2.483728 1.084253 1.751315 12 C 2.567548 3.477592 2.798439 1.512969 2.122265 13 H 2.778148 3.806160 2.991316 2.208820 2.666944 14 C 3.758659 4.575023 3.865616 2.496458 2.978312 15 H 4.152363 4.781610 4.275415 2.753987 3.160963 16 H 4.628846 5.525741 4.668552 3.476418 3.896003 11 12 13 14 15 11 H 0.000000 12 C 2.125533 0.000000 13 H 3.053500 1.075449 0.000000 14 C 2.648931 1.312022 2.060107 0.000000 15 H 2.497348 2.092337 3.032324 1.074390 0.000000 16 H 3.716530 2.086701 2.397465 1.073406 1.821044 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002439 2.878270 -0.383891 2 1 0 -0.125857 3.468701 -1.271788 3 1 0 0.183065 3.424782 0.522325 4 6 0 0.002439 1.566834 -0.422810 5 1 0 -0.076318 1.073991 -1.375434 6 6 0 0.354026 0.686061 0.756045 7 1 0 0.095624 1.208619 1.670248 8 1 0 1.427404 0.528666 0.758584 9 6 0 -0.354026 -0.686061 0.756045 10 1 0 -1.427404 -0.528666 0.758584 11 1 0 -0.095624 -1.208619 1.670248 12 6 0 -0.002439 -1.566834 -0.422810 13 1 0 0.076318 -1.073991 -1.375434 14 6 0 0.002439 -2.878270 -0.383891 15 1 0 -0.183065 -3.424782 0.522325 16 1 0 0.125857 -3.468701 -1.271788 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7520142 1.5313889 1.4081115 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7536275265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685047354 A.U. after 12 cycles Convg = 0.4859D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002316628 -0.005486072 0.002945400 2 1 -0.001906355 -0.001225718 -0.001679417 3 1 -0.001456878 -0.001032554 -0.002522394 4 6 0.006460893 0.009771198 0.008632341 5 1 -0.003652465 -0.002590566 -0.003324423 6 6 -0.001940060 -0.002353217 -0.002994580 7 1 0.001764955 0.000616136 0.000050835 8 1 0.000360598 0.001646073 0.000269198 9 6 0.003470004 0.002353217 0.000830913 10 1 -0.000374002 -0.001646073 -0.000250243 11 1 -0.000636246 -0.000616136 -0.001647070 12 6 -0.010292280 -0.009771198 -0.003213941 13 1 0.004351784 0.002590566 0.002335436 14 6 -0.003549159 0.005486072 -0.001202338 15 1 0.002863762 0.001032554 0.000532760 16 1 0.002218821 0.001225718 0.001237523 ------------------------------------------------------------------- Cartesian Forces: Max 0.010292280 RMS 0.003703409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006459946 RMS 0.002074964 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.12D-02 DEPred=-2.22D-02 R= 9.54D-01 SS= 1.41D+00 RLast= 7.83D-01 DXNew= 1.4270D+00 2.3501D+00 Trust test= 9.54D-01 RLast= 7.83D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01302 0.01832 Eigenvalues --- 0.02681 0.02697 0.02705 0.03720 0.03801 Eigenvalues --- 0.04298 0.05277 0.05278 0.09453 0.09496 Eigenvalues --- 0.12930 0.12945 0.15492 0.15823 0.15839 Eigenvalues --- 0.16000 0.16000 0.16863 0.20965 0.22019 Eigenvalues --- 0.22046 0.23309 0.28400 0.28519 0.29627 Eigenvalues --- 0.37087 0.37154 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37238 0.37471 Eigenvalues --- 0.53930 0.578891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.67618713D-03 EMin= 2.36506475D-03 Quartic linear search produced a step of 0.35375. Iteration 1 RMS(Cart)= 0.12182471 RMS(Int)= 0.00661798 Iteration 2 RMS(Cart)= 0.01140991 RMS(Int)= 0.00255383 Iteration 3 RMS(Cart)= 0.00007246 RMS(Int)= 0.00255355 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00255355 ClnCor: largest displacement from symmetrization is 9.42D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02844 0.00015 -0.00368 0.00281 -0.00087 2.02758 R2 2.03030 0.00047 -0.00411 0.00448 0.00037 2.03067 R3 2.47936 0.00646 -0.01132 0.02257 0.01125 2.49061 R4 2.03230 -0.00030 -0.00386 0.00189 -0.00197 2.03034 R5 2.85910 0.00223 -0.01815 0.02328 0.00513 2.86422 R6 2.04894 0.00046 -0.00135 0.00168 0.00033 2.04927 R7 2.05009 0.00126 0.00041 0.00357 0.00398 2.05406 R8 2.91781 0.00227 -0.00659 0.01395 0.00736 2.92517 R9 2.05009 0.00126 0.00041 0.00357 0.00398 2.05406 R10 2.04894 0.00046 -0.00135 0.00168 0.00033 2.04927 R11 2.85910 0.00223 -0.01815 0.02328 0.00513 2.86422 R12 2.03230 -0.00030 -0.00386 0.00189 -0.00197 2.03034 R13 2.47936 0.00646 -0.01132 0.02257 0.01125 2.49061 R14 2.03030 0.00047 -0.00411 0.00448 0.00037 2.03067 R15 2.02844 0.00015 -0.00368 0.00281 -0.00087 2.02758 A1 2.02390 0.00034 0.02956 -0.01369 0.01429 2.03818 A2 2.12433 0.00042 -0.00582 0.00353 -0.00388 2.12045 A3 2.13273 -0.00046 -0.01710 0.01044 -0.00824 2.12448 A4 2.07609 -0.00088 0.02930 -0.01374 0.00718 2.08328 A5 2.16475 0.00098 -0.01337 0.01918 -0.00258 2.16217 A6 2.02686 0.00070 0.01395 0.00517 0.01070 2.03756 A7 1.89760 -0.00012 0.00079 -0.00124 -0.00045 1.89715 A8 1.89252 0.00098 0.01089 0.00961 0.02048 1.91301 A9 1.99409 0.00008 -0.01123 0.00711 -0.00410 1.98999 A10 1.87942 -0.00031 -0.00673 -0.00178 -0.00857 1.87086 A11 1.89547 -0.00009 0.00733 -0.01408 -0.00677 1.88870 A12 1.90158 -0.00056 -0.00118 -0.00005 -0.00119 1.90039 A13 1.90158 -0.00056 -0.00118 -0.00005 -0.00119 1.90039 A14 1.89547 -0.00009 0.00733 -0.01408 -0.00677 1.88870 A15 1.99409 0.00008 -0.01123 0.00711 -0.00410 1.98999 A16 1.87942 -0.00031 -0.00673 -0.00178 -0.00857 1.87086 A17 1.89252 0.00098 0.01089 0.00961 0.02048 1.91301 A18 1.89760 -0.00012 0.00079 -0.00124 -0.00045 1.89715 A19 2.02686 0.00070 0.01395 0.00517 0.01070 2.03756 A20 2.16475 0.00098 -0.01337 0.01918 -0.00258 2.16217 A21 2.07609 -0.00088 0.02930 -0.01374 0.00718 2.08328 A22 2.13273 -0.00046 -0.01710 0.01044 -0.00824 2.12448 A23 2.12433 0.00042 -0.00582 0.00353 -0.00388 2.12045 A24 2.02390 0.00034 0.02956 -0.01369 0.01429 2.03818 D1 0.04741 -0.00010 -0.02392 -0.03950 -0.06406 -0.01665 D2 2.99325 0.00494 0.08284 0.02727 0.11077 3.10402 D3 -3.01957 -0.00511 -0.08184 -0.04353 -0.12603 3.13758 D4 -0.07373 -0.00007 0.02492 0.02324 0.04880 -0.02493 D5 0.50398 -0.00307 -0.07421 -0.13246 -0.20627 0.29771 D6 -1.53475 -0.00317 -0.07257 -0.13493 -0.20714 -1.74189 D7 2.62415 -0.00322 -0.07175 -0.14670 -0.21802 2.40613 D8 -2.82833 0.00168 0.03383 -0.06940 -0.03596 -2.86430 D9 1.41612 0.00157 0.03548 -0.07187 -0.03683 1.37929 D10 -0.70817 0.00152 0.03629 -0.08364 -0.04771 -0.75588 D11 -1.02724 0.00040 0.01077 0.09028 0.10107 -0.92618 D12 -3.06979 0.00113 0.01534 0.10028 0.11562 -2.95417 D13 1.09206 0.00131 0.01635 0.10745 0.12384 1.21590 D14 1.09409 0.00023 0.00976 0.08311 0.09285 1.18694 D15 -0.94846 0.00096 0.01433 0.09311 0.10741 -0.84105 D16 -3.06979 0.00113 0.01534 0.10028 0.11562 -2.95417 D17 3.13664 -0.00050 0.00519 0.07311 0.07829 -3.06825 D18 1.09409 0.00023 0.00976 0.08311 0.09285 1.18694 D19 -1.02724 0.00040 0.01077 0.09028 0.10107 -0.92618 D20 -0.70817 0.00152 0.03629 -0.08364 -0.04771 -0.75588 D21 2.62415 -0.00322 -0.07175 -0.14670 -0.21802 2.40613 D22 1.41612 0.00157 0.03548 -0.07187 -0.03683 1.37929 D23 -1.53475 -0.00317 -0.07257 -0.13493 -0.20714 -1.74189 D24 -2.82833 0.00168 0.03383 -0.06940 -0.03596 -2.86430 D25 0.50398 -0.00307 -0.07421 -0.13246 -0.20627 0.29771 D26 -0.07373 -0.00007 0.02492 0.02324 0.04880 -0.02493 D27 2.99325 0.00494 0.08284 0.02727 0.11077 3.10402 D28 -3.01957 -0.00511 -0.08184 -0.04353 -0.12603 3.13758 D29 0.04741 -0.00010 -0.02392 -0.03950 -0.06406 -0.01665 Item Value Threshold Converged? Maximum Force 0.006460 0.000450 NO RMS Force 0.002075 0.000300 NO Maximum Displacement 0.282937 0.001800 NO RMS Displacement 0.125315 0.001200 NO Predicted change in Energy=-4.228513D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262419 -0.087460 0.030450 2 1 0 -0.160824 -0.753125 0.757755 3 1 0 1.063327 -0.474807 -0.572248 4 6 0 -0.171471 1.149596 -0.105535 5 1 0 -0.977313 1.496419 0.514693 6 6 0 0.417345 2.149161 -1.080961 7 1 0 1.003469 1.611631 -1.818188 8 1 0 1.095879 2.815818 -0.554985 9 6 0 -0.639657 2.997816 -1.828375 10 1 0 -1.361731 2.331159 -2.292777 11 1 0 -0.139968 3.535345 -2.626720 12 6 0 -1.363026 3.997380 -0.948092 13 1 0 -1.679169 3.650558 0.018407 14 6 0 -1.635864 5.234436 -1.311839 15 1 0 -1.334604 5.621784 -2.267841 16 1 0 -2.180493 5.900102 -0.670366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072948 0.000000 3 H 1.074587 1.828911 0.000000 4 C 1.317976 2.089433 2.093140 0.000000 5 H 2.068840 2.405448 3.038320 1.074407 0.000000 6 C 2.502341 3.484024 2.749780 1.515681 2.217489 7 H 2.617924 3.685530 2.430879 2.127708 3.062533 8 H 3.076753 4.004989 3.290831 2.141138 2.680140 9 C 3.713205 4.581147 4.066586 2.569687 2.803243 10 H 3.726253 4.501192 4.088346 2.756236 2.954058 11 H 4.510785 5.463157 4.663700 3.471191 3.837558 12 C 4.503946 5.188690 5.101853 3.199934 2.922896 13 H 4.212207 4.716400 4.988867 2.922896 2.319314 14 C 5.807563 6.504602 6.358308 4.503946 4.212207 15 H 6.358308 7.153423 6.767092 5.101853 4.988867 16 H 6.504602 7.098170 7.153423 5.188690 4.716400 6 7 8 9 10 6 C 0.000000 7 H 1.084427 0.000000 8 H 1.086964 1.747652 0.000000 9 C 1.547933 2.149762 2.160262 0.000000 10 H 2.160262 2.517365 3.048715 1.086964 0.000000 11 H 2.149762 2.379464 2.517365 1.084427 1.747652 12 C 2.569687 3.471191 2.756236 1.515681 2.141138 13 H 2.803243 3.837558 2.954058 2.217489 2.680140 14 C 3.713205 4.510785 3.726253 2.502341 3.076753 15 H 4.066586 4.663700 4.088346 2.749780 3.290831 16 H 4.581147 5.463157 4.501192 3.484024 4.004989 11 12 13 14 15 11 H 0.000000 12 C 2.127708 0.000000 13 H 3.062533 1.074407 0.000000 14 C 2.617924 1.317976 2.068840 0.000000 15 H 2.430879 2.093140 3.038320 1.074587 0.000000 16 H 3.685530 2.089433 2.405448 1.072948 1.828911 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063623 2.903085 -0.306358 2 1 0 -0.275957 3.538340 -1.144560 3 1 0 0.051205 3.383159 0.648148 4 6 0 0.063623 1.598701 -0.445833 5 1 0 -0.062710 1.157960 -1.417501 6 6 0 0.408982 0.657083 0.690552 7 1 0 0.231083 1.167075 1.630894 8 1 0 1.467438 0.412665 0.652846 9 6 0 -0.408982 -0.657083 0.690552 10 1 0 -1.467438 -0.412665 0.652846 11 1 0 -0.231083 -1.167075 1.630894 12 6 0 -0.063623 -1.598701 -0.445833 13 1 0 0.062710 -1.157960 -1.417501 14 6 0 0.063623 -2.903085 -0.306358 15 1 0 -0.051205 -3.383159 0.648148 16 1 0 0.275957 -3.538340 -1.144560 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3323188 1.5001160 1.4024639 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2010435341 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.689019732 A.U. after 12 cycles Convg = 0.3195D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001735989 0.002866376 0.000255627 2 1 -0.000147781 -0.001096222 -0.000681496 3 1 -0.000108601 -0.000558865 0.000377193 4 6 0.002448646 -0.000547115 -0.002069252 5 1 0.000022212 0.000775579 0.001093877 6 6 0.000368540 -0.000975267 0.000555203 7 1 0.001089572 -0.000253807 0.000569968 8 1 -0.001241598 0.000626314 0.000390318 9 6 -0.000646297 0.000975267 -0.000162395 10 1 0.000045871 -0.000626314 0.001300696 11 1 -0.000900562 0.000253807 -0.000837269 12 6 0.001134694 0.000547115 -0.002998356 13 1 -0.001038722 -0.000775579 0.000343684 14 6 0.000337655 -0.002866376 0.001721915 15 1 -0.000319420 0.000558865 0.000228121 16 1 0.000691781 0.001096222 -0.000087836 ------------------------------------------------------------------- Cartesian Forces: Max 0.002998356 RMS 0.001134367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003129918 RMS 0.000997353 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -3.97D-03 DEPred=-4.23D-03 R= 9.39D-01 SS= 1.41D+00 RLast= 6.67D-01 DXNew= 2.4000D+00 2.0011D+00 Trust test= 9.39D-01 RLast= 6.67D-01 DXMaxT set to 2.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00237 0.00260 0.01244 0.01904 Eigenvalues --- 0.02681 0.02682 0.02734 0.03803 0.03855 Eigenvalues --- 0.03941 0.05297 0.05350 0.09407 0.09460 Eigenvalues --- 0.12917 0.12945 0.15528 0.15998 0.16000 Eigenvalues --- 0.16000 0.16020 0.16930 0.21094 0.21995 Eigenvalues --- 0.22001 0.23412 0.28507 0.28519 0.29919 Eigenvalues --- 0.37066 0.37152 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37280 0.37492 Eigenvalues --- 0.53930 0.592151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.70462645D-03 EMin= 2.13122097D-03 Quartic linear search produced a step of 0.21736. Iteration 1 RMS(Cart)= 0.10578024 RMS(Int)= 0.00439478 Iteration 2 RMS(Cart)= 0.00893106 RMS(Int)= 0.00030711 Iteration 3 RMS(Cart)= 0.00002649 RMS(Int)= 0.00030680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030680 ClnCor: largest displacement from symmetrization is 1.03D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02758 0.00028 -0.00019 0.00079 0.00060 2.02818 R2 2.03067 -0.00009 0.00008 -0.00046 -0.00038 2.03030 R3 2.49061 -0.00180 0.00245 -0.00469 -0.00224 2.48837 R4 2.03034 0.00087 -0.00043 0.00255 0.00212 2.03246 R5 2.86422 -0.00179 0.00111 -0.00789 -0.00678 2.85745 R6 2.04927 0.00033 0.00007 0.00098 0.00105 2.05032 R7 2.05406 -0.00020 0.00086 -0.00073 0.00013 2.05420 R8 2.92517 0.00025 0.00160 0.00071 0.00231 2.92748 R9 2.05406 -0.00020 0.00086 -0.00073 0.00013 2.05420 R10 2.04927 0.00033 0.00007 0.00098 0.00105 2.05032 R11 2.86422 -0.00179 0.00111 -0.00789 -0.00678 2.85745 R12 2.03034 0.00087 -0.00043 0.00255 0.00212 2.03246 R13 2.49061 -0.00180 0.00245 -0.00469 -0.00224 2.48837 R14 2.03067 -0.00009 0.00008 -0.00046 -0.00038 2.03030 R15 2.02758 0.00028 -0.00019 0.00079 0.00060 2.02818 A1 2.03818 -0.00106 0.00311 -0.00740 -0.00449 2.03370 A2 2.12045 0.00076 -0.00084 0.00551 0.00447 2.12492 A3 2.12448 0.00031 -0.00179 0.00201 0.00002 2.12451 A4 2.08328 -0.00066 0.00156 -0.00240 -0.00184 2.08144 A5 2.16217 0.00178 -0.00056 0.00893 0.00737 2.16954 A6 2.03756 -0.00111 0.00233 -0.00670 -0.00538 2.03219 A7 1.89715 0.00073 -0.00010 0.00647 0.00644 1.90359 A8 1.91301 0.00091 0.00445 -0.00280 0.00148 1.91449 A9 1.98999 -0.00313 -0.00089 -0.01796 -0.01890 1.97109 A10 1.87086 -0.00028 -0.00186 0.00592 0.00405 1.87491 A11 1.88870 0.00156 -0.00147 0.01547 0.01405 1.90275 A12 1.90039 0.00037 -0.00026 -0.00544 -0.00581 1.89458 A13 1.90039 0.00037 -0.00026 -0.00544 -0.00581 1.89458 A14 1.88870 0.00156 -0.00147 0.01547 0.01405 1.90275 A15 1.98999 -0.00313 -0.00089 -0.01796 -0.01890 1.97109 A16 1.87086 -0.00028 -0.00186 0.00592 0.00405 1.87491 A17 1.91301 0.00091 0.00445 -0.00280 0.00148 1.91449 A18 1.89715 0.00073 -0.00010 0.00647 0.00644 1.90359 A19 2.03756 -0.00111 0.00233 -0.00670 -0.00538 2.03219 A20 2.16217 0.00178 -0.00056 0.00893 0.00737 2.16954 A21 2.08328 -0.00066 0.00156 -0.00240 -0.00184 2.08144 A22 2.12448 0.00031 -0.00179 0.00201 0.00002 2.12451 A23 2.12045 0.00076 -0.00084 0.00551 0.00447 2.12492 A24 2.03818 -0.00106 0.00311 -0.00740 -0.00449 2.03370 D1 -0.01665 0.00061 -0.01392 0.02753 0.01361 -0.00304 D2 3.10402 0.00095 0.02408 0.01781 0.04189 -3.13728 D3 3.13758 -0.00017 -0.02739 0.01616 -0.01122 3.12636 D4 -0.02493 0.00018 0.01061 0.00645 0.01705 -0.00788 D5 0.29771 -0.00074 -0.04484 -0.15200 -0.19683 0.10088 D6 -1.74189 -0.00133 -0.04502 -0.16124 -0.20626 -1.94815 D7 2.40613 -0.00029 -0.04739 -0.13941 -0.18682 2.21930 D8 -2.86430 -0.00041 -0.00782 -0.16144 -0.16925 -3.03354 D9 1.37929 -0.00099 -0.00800 -0.17068 -0.17868 1.20061 D10 -0.75588 0.00005 -0.01037 -0.14886 -0.15924 -0.91512 D11 -0.92618 0.00029 0.02197 0.00700 0.02899 -0.89719 D12 -2.95417 -0.00042 0.02513 -0.00551 0.01967 -2.93450 D13 1.21590 -0.00043 0.02692 -0.01315 0.01388 1.22978 D14 1.18694 0.00030 0.02018 0.01464 0.03477 1.22171 D15 -0.84105 -0.00041 0.02335 0.00214 0.02545 -0.81560 D16 -2.95417 -0.00042 0.02513 -0.00551 0.01967 -2.93450 D17 -3.06825 0.00101 0.01702 0.02715 0.04409 -3.02416 D18 1.18694 0.00030 0.02018 0.01464 0.03477 1.22171 D19 -0.92618 0.00029 0.02197 0.00700 0.02899 -0.89719 D20 -0.75588 0.00005 -0.01037 -0.14886 -0.15924 -0.91512 D21 2.40613 -0.00029 -0.04739 -0.13941 -0.18682 2.21930 D22 1.37929 -0.00099 -0.00800 -0.17068 -0.17868 1.20061 D23 -1.74189 -0.00133 -0.04502 -0.16124 -0.20626 -1.94815 D24 -2.86430 -0.00041 -0.00782 -0.16144 -0.16925 -3.03354 D25 0.29771 -0.00074 -0.04484 -0.15200 -0.19683 0.10088 D26 -0.02493 0.00018 0.01061 0.00645 0.01705 -0.00788 D27 3.10402 0.00095 0.02408 0.01781 0.04189 -3.13728 D28 3.13758 -0.00017 -0.02739 0.01616 -0.01122 3.12636 D29 -0.01665 0.00061 -0.01392 0.02753 0.01361 -0.00304 Item Value Threshold Converged? Maximum Force 0.003130 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.292609 0.001800 NO RMS Displacement 0.106963 0.001200 NO Predicted change in Energy=-1.192249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231660 -0.060800 -0.002907 2 1 0 -0.192229 -0.728131 0.722965 3 1 0 0.944953 -0.484685 -0.685431 4 6 0 -0.114376 1.208300 -0.062742 5 1 0 -0.842991 1.587770 0.631438 6 6 0 0.440956 2.196792 -1.063204 7 1 0 1.075335 1.669378 -1.767892 8 1 0 1.061289 2.927519 -0.550497 9 6 0 -0.664270 2.950185 -1.844717 10 1 0 -1.354432 2.219458 -2.258670 11 1 0 -0.211343 3.477599 -2.677711 12 6 0 -1.422404 3.938677 -0.987657 13 1 0 -1.834011 3.559207 -0.069319 14 6 0 -1.594162 5.207777 -1.293958 15 1 0 -1.188436 5.631662 -2.193966 16 1 0 -2.137224 5.875108 -0.652354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073267 0.000000 3 H 1.074386 1.826480 0.000000 4 C 1.316790 2.091210 2.091917 0.000000 5 H 2.067619 2.407336 3.037426 1.075529 0.000000 6 C 2.502950 3.485182 2.754459 1.512096 2.211614 7 H 2.611604 3.682273 2.414271 2.129681 3.073014 8 H 3.149316 4.069004 3.416852 2.139114 2.611164 9 C 3.641564 4.510634 3.966343 2.551859 2.831864 10 H 3.578230 4.350763 3.882607 2.717035 3.002219 11 H 4.457701 5.408616 4.583219 3.463695 3.862758 12 C 4.438635 5.120416 5.026117 3.165654 2.912723 13 H 4.168436 4.658801 4.945230 2.912723 2.315112 14 C 5.723491 6.424049 6.262710 4.438635 4.168436 15 H 6.262710 7.067381 6.651069 5.026117 4.945230 16 H 6.424049 7.019778 7.067381 5.120416 4.658801 6 7 8 9 10 6 C 0.000000 7 H 1.084983 0.000000 8 H 1.087034 1.750762 0.000000 9 C 1.549157 2.161618 2.157097 0.000000 10 H 2.157097 2.539137 3.042188 1.087034 0.000000 11 H 2.161618 2.398536 2.539137 1.084983 1.750762 12 C 2.551859 3.463695 2.717035 1.512096 2.139114 13 H 2.831864 3.862758 3.002219 2.211614 2.611164 14 C 3.641564 4.457701 3.578230 2.502950 3.149316 15 H 3.966343 4.583219 3.882607 2.754459 3.416852 16 H 4.510634 5.408616 4.350763 3.485182 4.069004 11 12 13 14 15 11 H 0.000000 12 C 2.129681 0.000000 13 H 3.073014 1.075529 0.000000 14 C 2.611604 1.316790 2.067619 0.000000 15 H 2.414271 2.091917 3.037426 1.074386 0.000000 16 H 3.682273 2.091210 2.407336 1.073267 1.826480 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446195 2.826747 -0.298323 2 1 0 0.355238 3.491866 -1.135727 3 1 0 0.526175 3.283644 0.670776 4 6 0 0.446195 1.518635 -0.449251 5 1 0 0.349839 1.103426 -1.436713 6 6 0 0.565315 0.529519 0.688243 7 1 0 0.545274 1.068139 1.629878 8 1 0 1.521019 0.015111 0.627770 9 6 0 -0.565315 -0.529519 0.688243 10 1 0 -1.521019 -0.015111 0.627770 11 1 0 -0.545274 -1.068139 1.629878 12 6 0 -0.446195 -1.518635 -0.449251 13 1 0 -0.349839 -1.103426 -1.436713 14 6 0 -0.446195 -2.826747 -0.298323 15 1 0 -0.526175 -3.283644 0.670776 16 1 0 -0.355238 -3.491866 -1.135727 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8158020 1.5386132 1.4439019 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0251016610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.690462310 A.U. after 12 cycles Convg = 0.5664D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001531547 0.000725660 -0.000857572 2 1 0.000362823 -0.000207700 0.000097460 3 1 0.000455589 -0.000325898 0.000465047 4 6 -0.000076107 -0.000606186 -0.001398544 5 1 0.000971021 0.000543923 0.000802727 6 6 0.002064589 -0.000015885 0.001777785 7 1 -0.000082198 0.000040376 0.000328177 8 1 -0.000623578 0.000055894 -0.000125715 9 6 -0.002364308 0.000015885 -0.001353918 10 1 0.000326384 -0.000055894 0.000546010 11 1 -0.000282009 -0.000040376 0.000186889 12 6 0.001343929 0.000606186 -0.000394427 13 1 -0.001080492 -0.000543923 -0.000647912 14 6 0.001319043 -0.000725660 0.001158099 15 1 -0.000590314 0.000325898 -0.000274518 16 1 -0.000212827 0.000207700 -0.000309586 ------------------------------------------------------------------- Cartesian Forces: Max 0.002364308 RMS 0.000828689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001546455 RMS 0.000415853 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.44D-03 DEPred=-1.19D-03 R= 1.21D+00 SS= 1.41D+00 RLast= 6.47D-01 DXNew= 3.3655D+00 1.9402D+00 Trust test= 1.21D+00 RLast= 6.47D-01 DXMaxT set to 2.00D+00 Eigenvalues --- 0.00108 0.00237 0.00265 0.01245 0.01924 Eigenvalues --- 0.02681 0.02682 0.02745 0.03921 0.04003 Eigenvalues --- 0.04778 0.05317 0.05363 0.09233 0.09306 Eigenvalues --- 0.12798 0.12932 0.15452 0.15985 0.16000 Eigenvalues --- 0.16000 0.16000 0.16944 0.20928 0.21980 Eigenvalues --- 0.22000 0.23463 0.28285 0.28519 0.30250 Eigenvalues --- 0.37099 0.37179 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37389 0.37489 Eigenvalues --- 0.53930 0.592061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.07044163D-04. DIIS coeffs: 2.20102 -1.20102 Iteration 1 RMS(Cart)= 0.12179990 RMS(Int)= 0.10198811 Iteration 2 RMS(Cart)= 0.12681333 RMS(Int)= 0.01925625 Iteration 3 RMS(Cart)= 0.03223994 RMS(Int)= 0.00038829 Iteration 4 RMS(Cart)= 0.00058700 RMS(Int)= 0.00008735 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00008735 ClnCor: largest displacement from symmetrization is 5.16D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02818 0.00005 0.00072 0.00019 0.00091 2.02909 R2 2.03030 0.00014 -0.00045 0.00151 0.00105 2.03135 R3 2.48837 -0.00039 -0.00269 0.00128 -0.00141 2.48696 R4 2.03246 0.00005 0.00255 -0.00077 0.00178 2.03424 R5 2.85745 -0.00074 -0.00814 -0.00019 -0.00833 2.84912 R6 2.05032 -0.00028 0.00126 -0.00187 -0.00061 2.04971 R7 2.05420 -0.00038 0.00016 -0.00159 -0.00143 2.05276 R8 2.92748 0.00155 0.00278 0.01188 0.01466 2.94215 R9 2.05420 -0.00038 0.00016 -0.00159 -0.00143 2.05276 R10 2.05032 -0.00028 0.00126 -0.00187 -0.00061 2.04971 R11 2.85745 -0.00074 -0.00814 -0.00019 -0.00833 2.84912 R12 2.03246 0.00005 0.00255 -0.00077 0.00178 2.03424 R13 2.48837 -0.00039 -0.00269 0.00128 -0.00141 2.48696 R14 2.03030 0.00014 -0.00045 0.00151 0.00105 2.03135 R15 2.02818 0.00005 0.00072 0.00019 0.00091 2.02909 A1 2.03370 -0.00052 -0.00539 -0.00539 -0.01090 2.02279 A2 2.12492 0.00013 0.00537 -0.00047 0.00478 2.12970 A3 2.12451 0.00040 0.00003 0.00628 0.00619 2.13070 A4 2.08144 -0.00009 -0.00221 -0.00021 -0.00259 2.07885 A5 2.16954 0.00065 0.00885 0.00327 0.01196 2.18149 A6 2.03219 -0.00056 -0.00646 -0.00296 -0.00958 2.02260 A7 1.90359 0.00011 0.00774 -0.00582 0.00198 1.90558 A8 1.91449 0.00015 0.00178 0.00411 0.00565 1.92013 A9 1.97109 -0.00042 -0.02270 0.00678 -0.01600 1.95509 A10 1.87491 0.00007 0.00486 0.00201 0.00685 1.88176 A11 1.90275 -0.00005 0.01687 -0.01448 0.00244 1.90519 A12 1.89458 0.00016 -0.00698 0.00713 0.00003 1.89461 A13 1.89458 0.00016 -0.00698 0.00713 0.00003 1.89461 A14 1.90275 -0.00005 0.01687 -0.01448 0.00244 1.90519 A15 1.97109 -0.00042 -0.02270 0.00678 -0.01600 1.95509 A16 1.87491 0.00007 0.00486 0.00201 0.00685 1.88176 A17 1.91449 0.00015 0.00178 0.00411 0.00565 1.92013 A18 1.90359 0.00011 0.00774 -0.00582 0.00198 1.90558 A19 2.03219 -0.00056 -0.00646 -0.00296 -0.00958 2.02260 A20 2.16954 0.00065 0.00885 0.00327 0.01196 2.18149 A21 2.08144 -0.00009 -0.00221 -0.00021 -0.00259 2.07885 A22 2.12451 0.00040 0.00003 0.00628 0.00619 2.13070 A23 2.12492 0.00013 0.00537 -0.00047 0.00478 2.12970 A24 2.03370 -0.00052 -0.00539 -0.00539 -0.01090 2.02279 D1 -0.00304 -0.00008 0.01635 -0.01565 0.00067 -0.00238 D2 -3.13728 -0.00041 0.05031 -0.03254 0.01780 -3.11948 D3 3.12636 0.00064 -0.01348 0.02775 0.01424 3.14060 D4 -0.00788 0.00032 0.02048 0.01086 0.03137 0.02349 D5 0.10088 -0.00014 -0.23640 -0.20672 -0.44308 -0.34220 D6 -1.94815 -0.00038 -0.24773 -0.20813 -0.45585 -2.40400 D7 2.21930 -0.00041 -0.22438 -0.22476 -0.44912 1.77019 D8 -3.03354 -0.00046 -0.20327 -0.22319 -0.42647 2.82317 D9 1.20061 -0.00069 -0.21460 -0.22460 -0.43923 0.76138 D10 -0.91512 -0.00073 -0.19125 -0.24122 -0.43250 -1.34762 D11 -0.89719 0.00007 0.03481 -0.04170 -0.00687 -0.90406 D12 -2.93450 -0.00008 0.02362 -0.04010 -0.01642 -2.95092 D13 1.22978 0.00010 0.01667 -0.02697 -0.01013 1.21965 D14 1.22171 -0.00011 0.04176 -0.05483 -0.01315 1.20856 D15 -0.81560 -0.00025 0.03057 -0.05323 -0.02270 -0.83830 D16 -2.93450 -0.00008 0.02362 -0.04010 -0.01642 -2.95092 D17 -3.02416 0.00003 0.05295 -0.05643 -0.00360 -3.02777 D18 1.22171 -0.00011 0.04176 -0.05483 -0.01315 1.20856 D19 -0.89719 0.00007 0.03481 -0.04170 -0.00687 -0.90406 D20 -0.91512 -0.00073 -0.19125 -0.24122 -0.43250 -1.34762 D21 2.21930 -0.00041 -0.22438 -0.22476 -0.44912 1.77019 D22 1.20061 -0.00069 -0.21460 -0.22460 -0.43923 0.76138 D23 -1.94815 -0.00038 -0.24773 -0.20813 -0.45585 -2.40400 D24 -3.03354 -0.00046 -0.20327 -0.22319 -0.42647 2.82317 D25 0.10088 -0.00014 -0.23640 -0.20672 -0.44308 -0.34220 D26 -0.00788 0.00032 0.02048 0.01086 0.03137 0.02349 D27 -3.13728 -0.00041 0.05031 -0.03254 0.01780 -3.11948 D28 3.12636 0.00064 -0.01348 0.02775 0.01424 3.14060 D29 -0.00304 -0.00008 0.01635 -0.01565 0.00067 -0.00238 Item Value Threshold Converged? Maximum Force 0.001546 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.842168 0.001800 NO RMS Displacement 0.274896 0.001200 NO Predicted change in Energy=-1.308542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108508 0.036812 -0.049323 2 1 0 -0.253338 -0.595333 0.739598 3 1 0 0.532732 -0.468019 -0.898254 4 6 0 0.038039 1.349129 0.020104 5 1 0 -0.397334 1.804747 0.892832 6 6 0 0.499324 2.297900 -1.057008 7 1 0 1.190961 1.781890 -1.714169 8 1 0 1.026632 3.137106 -0.612401 9 6 0 -0.689567 2.849077 -1.897681 10 1 0 -1.284516 2.009870 -2.246629 11 1 0 -0.300535 3.365086 -2.768817 12 6 0 -1.551317 3.797847 -1.103740 13 1 0 -2.229008 3.342230 -0.402357 14 6 0 -1.509349 5.110165 -1.193321 15 1 0 -0.850378 5.614995 -1.876260 16 1 0 -2.132536 5.742310 -0.589196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073749 0.000000 3 H 1.074943 1.821174 0.000000 4 C 1.316041 2.093683 2.095264 0.000000 5 H 2.066187 2.409274 3.039486 1.076471 0.000000 6 C 2.506130 3.487849 2.770672 1.507687 2.202061 7 H 2.643619 3.709201 2.482151 2.127021 3.052812 8 H 3.282048 4.171011 3.650010 2.138747 2.463451 9 C 3.458639 4.359988 3.673689 2.541093 2.993825 10 H 3.265215 4.094871 3.355658 2.706254 3.268850 11 H 4.317450 5.291136 4.345806 3.457860 3.981419 12 C 4.244078 4.937882 4.752167 3.128146 3.048020 13 H 4.063791 4.551015 4.731925 3.048020 2.719631 14 C 5.446568 6.153572 5.947545 4.244078 4.063791 15 H 5.947545 6.765157 6.314471 4.752167 4.731925 16 H 6.153572 6.742611 6.765157 4.937882 4.551015 6 7 8 9 10 6 C 0.000000 7 H 1.084661 0.000000 8 H 1.086276 1.754283 0.000000 9 C 1.556916 2.170012 2.163387 0.000000 10 H 2.163387 2.542337 3.046763 1.086276 0.000000 11 H 2.170012 2.417303 2.542337 1.084661 1.754283 12 C 2.541093 3.457860 2.706254 1.507687 2.138747 13 H 2.993825 3.981419 3.268850 2.202061 2.463451 14 C 3.458639 4.317450 3.265215 2.506130 3.282048 15 H 3.673689 4.345806 3.355658 2.770672 3.650010 16 H 4.359988 5.291136 4.094871 3.487849 4.171011 11 12 13 14 15 11 H 0.000000 12 C 2.127021 0.000000 13 H 3.052812 1.076471 0.000000 14 C 2.643619 1.316041 2.066187 0.000000 15 H 2.482151 2.095264 3.039486 1.074943 0.000000 16 H 3.709201 2.093683 2.409274 1.073749 1.821174 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324401 2.703894 -0.334958 2 1 0 0.321152 3.355974 -1.188022 3 1 0 0.058888 3.156686 0.603116 4 6 0 0.635912 1.428965 -0.432331 5 1 0 0.893598 1.024979 -1.396273 6 6 0 0.635912 0.449013 0.713451 7 1 0 0.686191 0.994977 1.649338 8 1 0 1.511296 -0.191508 0.654872 9 6 0 -0.635912 -0.449013 0.713451 10 1 0 -1.511296 0.191508 0.654872 11 1 0 -0.686191 -0.994977 1.649338 12 6 0 -0.635912 -1.428965 -0.432331 13 1 0 -0.893598 -1.024979 -1.396273 14 6 0 -0.324401 -2.703894 -0.334958 15 1 0 -0.058888 -3.156686 0.603116 16 1 0 -0.321152 -3.355974 -1.188022 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9278913 1.6537418 1.5734936 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6045148035 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.690943368 A.U. after 12 cycles Convg = 0.9367D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000794862 -0.001163146 -0.000995679 2 1 -0.000238816 0.000690756 0.000094324 3 1 0.000565408 0.000493504 -0.000219857 4 6 -0.002479615 0.000891503 0.003821798 5 1 -0.000113614 0.000201801 -0.000230571 6 6 0.001625596 -0.001084393 -0.001324688 7 1 -0.000615145 0.000118437 -0.001024649 8 1 -0.000721772 -0.000859131 -0.000957253 9 6 0.000707063 0.001084393 -0.001974189 10 1 0.001143097 0.000859131 0.000361409 11 1 0.001171097 -0.000118437 0.000238415 12 6 -0.002776687 -0.000891503 0.003611736 13 1 0.000255256 -0.000201801 0.000030259 14 6 0.000673781 0.001163146 -0.001081296 15 1 0.000018814 -0.000493504 -0.000606358 16 1 -0.000009324 -0.000690756 0.000256599 ------------------------------------------------------------------- Cartesian Forces: Max 0.003821798 RMS 0.001207234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002225756 RMS 0.000766568 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -4.81D-04 DEPred=-1.31D-03 R= 3.68D-01 Trust test= 3.68D-01 RLast= 1.53D+00 DXMaxT set to 2.00D+00 Eigenvalues --- 0.00147 0.00237 0.00330 0.01250 0.01924 Eigenvalues --- 0.02681 0.02681 0.02750 0.04029 0.04085 Eigenvalues --- 0.04849 0.05349 0.05397 0.09073 0.09180 Eigenvalues --- 0.12691 0.12829 0.15548 0.15971 0.15997 Eigenvalues --- 0.16000 0.16000 0.16968 0.21416 0.21975 Eigenvalues --- 0.22001 0.23455 0.28511 0.28519 0.30246 Eigenvalues --- 0.37098 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37279 0.37383 0.37493 Eigenvalues --- 0.53930 0.591941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.40380191D-04. DIIS coeffs: 0.54843 0.49788 -0.04630 Iteration 1 RMS(Cart)= 0.08979495 RMS(Int)= 0.00310362 Iteration 2 RMS(Cart)= 0.00469724 RMS(Int)= 0.00000949 Iteration 3 RMS(Cart)= 0.00001053 RMS(Int)= 0.00000807 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000807 ClnCor: largest displacement from symmetrization is 7.62D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02909 -0.00026 -0.00038 -0.00001 -0.00039 2.02870 R2 2.03135 0.00017 -0.00049 0.00066 0.00017 2.03151 R3 2.48696 0.00010 0.00054 0.00189 0.00242 2.48938 R4 2.03424 -0.00006 -0.00071 -0.00012 -0.00082 2.03341 R5 2.84912 0.00151 0.00345 0.00315 0.00660 2.85571 R6 2.04971 0.00017 0.00032 0.00004 0.00036 2.05007 R7 2.05276 -0.00141 0.00065 -0.00242 -0.00177 2.05099 R8 2.94215 -0.00110 -0.00651 0.00255 -0.00397 2.93818 R9 2.05276 -0.00141 0.00065 -0.00242 -0.00177 2.05099 R10 2.04971 0.00017 0.00032 0.00004 0.00036 2.05007 R11 2.84912 0.00151 0.00345 0.00315 0.00660 2.85571 R12 2.03424 -0.00006 -0.00071 -0.00012 -0.00082 2.03341 R13 2.48696 0.00010 0.00054 0.00189 0.00242 2.48938 R14 2.03135 0.00017 -0.00049 0.00066 0.00017 2.03151 R15 2.02909 -0.00026 -0.00038 -0.00001 -0.00039 2.02870 A1 2.02279 0.00088 0.00472 -0.00020 0.00453 2.02732 A2 2.12970 -0.00048 -0.00195 0.00005 -0.00189 2.12781 A3 2.13070 -0.00040 -0.00279 0.00014 -0.00264 2.12805 A4 2.07885 0.00138 0.00108 0.00218 0.00327 2.08212 A5 2.18149 -0.00223 -0.00506 -0.00251 -0.00756 2.17393 A6 2.02260 0.00084 0.00408 0.00026 0.00434 2.02695 A7 1.90558 0.00121 -0.00060 0.00678 0.00620 1.91178 A8 1.92013 -0.00001 -0.00248 -0.00096 -0.00343 1.91670 A9 1.95509 -0.00059 0.00635 -0.00187 0.00448 1.95957 A10 1.88176 0.00014 -0.00291 0.00308 0.00017 1.88193 A11 1.90519 -0.00044 -0.00045 -0.00203 -0.00250 1.90269 A12 1.89461 -0.00031 -0.00028 -0.00488 -0.00517 1.88944 A13 1.89461 -0.00031 -0.00028 -0.00488 -0.00517 1.88944 A14 1.90519 -0.00044 -0.00045 -0.00203 -0.00250 1.90269 A15 1.95509 -0.00059 0.00635 -0.00187 0.00448 1.95957 A16 1.88176 0.00014 -0.00291 0.00308 0.00017 1.88193 A17 1.92013 -0.00001 -0.00248 -0.00096 -0.00343 1.91670 A18 1.90558 0.00121 -0.00060 0.00678 0.00620 1.91178 A19 2.02260 0.00084 0.00408 0.00026 0.00434 2.02695 A20 2.18149 -0.00223 -0.00506 -0.00251 -0.00756 2.17393 A21 2.07885 0.00138 0.00108 0.00218 0.00327 2.08212 A22 2.13070 -0.00040 -0.00279 0.00014 -0.00264 2.12805 A23 2.12970 -0.00048 -0.00195 0.00005 -0.00189 2.12781 A24 2.02279 0.00088 0.00472 -0.00020 0.00453 2.02732 D1 -0.00238 0.00018 0.00033 0.00160 0.00193 -0.00044 D2 -3.11948 0.00009 -0.00610 0.00514 -0.00096 -3.12044 D3 3.14060 0.00042 -0.00695 0.01178 0.00484 -3.13775 D4 0.02349 0.00032 -0.01338 0.01533 0.00194 0.02544 D5 -0.34220 0.00077 0.19097 -0.03848 0.15248 -0.18973 D6 -2.40400 -0.00013 0.19630 -0.04572 0.15058 -2.25341 D7 1.77019 0.00066 0.19416 -0.03763 0.15653 1.92672 D8 2.82317 0.00066 0.18475 -0.03506 0.14967 2.97285 D9 0.76138 -0.00023 0.19007 -0.04231 0.14778 0.90916 D10 -1.34762 0.00056 0.18793 -0.03422 0.15372 -1.19390 D11 -0.90406 -0.00078 0.00444 -0.09034 -0.08588 -0.98994 D12 -2.95092 -0.00054 0.00832 -0.09014 -0.08182 -3.03274 D13 1.21965 -0.00138 0.00522 -0.09607 -0.09085 1.12880 D14 1.20856 0.00006 0.00755 -0.08440 -0.07685 1.13170 D15 -0.83830 0.00030 0.01143 -0.08420 -0.07279 -0.91109 D16 -2.95092 -0.00054 0.00832 -0.09014 -0.08182 -3.03274 D17 -3.02777 -0.00018 0.00367 -0.08460 -0.08092 -3.10869 D18 1.20856 0.00006 0.00755 -0.08440 -0.07685 1.13170 D19 -0.90406 -0.00078 0.00444 -0.09034 -0.08588 -0.98994 D20 -1.34762 0.00056 0.18793 -0.03422 0.15372 -1.19390 D21 1.77019 0.00066 0.19416 -0.03763 0.15653 1.92672 D22 0.76138 -0.00023 0.19007 -0.04231 0.14778 0.90916 D23 -2.40400 -0.00013 0.19630 -0.04572 0.15058 -2.25341 D24 2.82317 0.00066 0.18475 -0.03506 0.14967 2.97285 D25 -0.34220 0.00077 0.19097 -0.03848 0.15248 -0.18973 D26 0.02349 0.00032 -0.01338 0.01533 0.00194 0.02544 D27 -3.11948 0.00009 -0.00610 0.00514 -0.00096 -3.12044 D28 3.14060 0.00042 -0.00695 0.01178 0.00484 -3.13775 D29 -0.00238 0.00018 0.00033 0.00160 0.00193 -0.00044 Item Value Threshold Converged? Maximum Force 0.002226 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.240997 0.001800 NO RMS Displacement 0.089745 0.001200 NO Predicted change in Energy=-5.877544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121108 0.024682 -0.009482 2 1 0 -0.273284 -0.588992 0.778142 3 1 0 0.631466 -0.491777 -0.802260 4 6 0 -0.008804 1.335563 -0.002380 5 1 0 -0.524865 1.809124 0.814489 6 6 0 0.498863 2.253159 -1.090475 7 1 0 1.141799 1.696358 -1.763906 8 1 0 1.088747 3.052071 -0.652596 9 6 0 -0.657860 2.893818 -1.908401 10 1 0 -1.267325 2.094906 -2.318590 11 1 0 -0.237256 3.450619 -2.739045 12 6 0 -1.514504 3.811413 -1.067070 13 1 0 -2.112635 3.337853 -0.308234 14 6 0 -1.551112 5.122295 -1.191921 15 1 0 -0.973793 5.638753 -1.937350 16 1 0 -2.162227 5.735969 -0.557543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073542 0.000000 3 H 1.075030 1.823649 0.000000 4 C 1.317323 2.093581 2.094976 0.000000 5 H 2.068923 2.411550 3.040579 1.076036 0.000000 6 C 2.505464 3.487945 2.763208 1.511177 2.207730 7 H 2.629508 3.699634 2.444000 2.134721 3.072231 8 H 3.242685 4.142400 3.576361 2.138644 2.510179 9 C 3.527695 4.415358 3.787897 2.546046 2.934005 10 H 3.397875 4.216774 3.549027 2.743229 3.232508 11 H 4.394995 5.356339 4.477533 3.466264 3.924899 12 C 4.258292 4.930416 4.815886 3.087155 2.920413 13 H 4.006990 4.470296 4.737111 2.920413 2.473568 14 C 5.493646 6.175176 6.035999 4.258292 4.006990 15 H 6.035999 6.830038 6.438065 4.815886 4.737111 16 H 6.175176 6.734783 6.830038 4.930416 4.470296 6 7 8 9 10 6 C 0.000000 7 H 1.084852 0.000000 8 H 1.085340 1.753791 0.000000 9 C 1.554817 2.166464 2.157019 0.000000 10 H 2.157019 2.504076 3.040194 1.085340 0.000000 11 H 2.166464 2.435184 2.504076 1.084852 1.753791 12 C 2.546046 3.466264 2.743229 1.511177 2.138644 13 H 2.934005 3.924899 3.232508 2.207730 2.510179 14 C 3.527695 4.394995 3.397875 2.505464 3.242685 15 H 3.787897 4.477533 3.549027 2.763208 3.576361 16 H 4.415358 5.356339 4.216774 3.487945 4.142400 11 12 13 14 15 11 H 0.000000 12 C 2.134721 0.000000 13 H 3.072231 1.076036 0.000000 14 C 2.629508 1.317323 2.068923 0.000000 15 H 2.444000 2.094976 3.040579 1.075030 0.000000 16 H 3.699634 2.093581 2.411550 1.073542 1.823649 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419198 2.714647 -0.358717 2 1 0 0.409258 3.342429 -1.229512 3 1 0 0.262117 3.208343 0.583238 4 6 0 0.617224 1.414803 -0.439521 5 1 0 0.773587 0.964985 -1.404440 6 6 0 0.617224 0.472651 0.742006 7 1 0 0.623529 1.045821 1.663060 8 1 0 1.513742 -0.138847 0.725049 9 6 0 -0.617224 -0.472651 0.742006 10 1 0 -1.513742 0.138847 0.725049 11 1 0 -0.623529 -1.045821 1.663060 12 6 0 -0.617224 -1.414803 -0.439521 13 1 0 -0.773587 -0.964985 -1.404440 14 6 0 -0.419198 -2.714647 -0.358717 15 1 0 -0.262117 -3.208343 0.583238 16 1 0 -0.409258 -3.342429 -1.229512 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0716725 1.6448976 1.5426065 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2716743865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.691493639 A.U. after 12 cycles Convg = 0.3210D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000444310 0.000836217 -0.000367982 2 1 0.000048847 0.000267789 0.000117142 3 1 -0.000105014 0.000280948 -0.000017960 4 6 -0.000852655 -0.001216672 -0.000511641 5 1 0.000583737 0.000271612 -0.000148300 6 6 0.000582821 0.000057045 0.001088261 7 1 -0.000481979 -0.000142462 0.000013581 8 1 0.000039503 -0.000001096 0.000010442 9 6 -0.001220296 -0.000057045 -0.000186735 10 1 -0.000023012 0.000001096 -0.000033763 11 1 0.000147855 0.000142462 0.000458941 12 6 0.000766598 0.001216672 0.000633343 13 1 -0.000054760 -0.000271612 -0.000599785 14 6 0.000198834 -0.000836217 -0.000541560 15 1 0.000051937 -0.000280948 0.000093022 16 1 -0.000126725 -0.000267789 -0.000007006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220296 RMS 0.000495710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001338455 RMS 0.000375290 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -5.50D-04 DEPred=-5.88D-04 R= 9.36D-01 SS= 1.41D+00 RLast= 5.81D-01 DXNew= 3.3655D+00 1.7423D+00 Trust test= 9.36D-01 RLast= 5.81D-01 DXMaxT set to 2.00D+00 Eigenvalues --- 0.00155 0.00237 0.00322 0.01250 0.01958 Eigenvalues --- 0.02681 0.02681 0.02752 0.04005 0.04133 Eigenvalues --- 0.04991 0.05355 0.05412 0.09100 0.09183 Eigenvalues --- 0.12716 0.12855 0.15439 0.15984 0.15998 Eigenvalues --- 0.16000 0.16000 0.16909 0.20831 0.21982 Eigenvalues --- 0.22001 0.23698 0.28519 0.29088 0.30283 Eigenvalues --- 0.37095 0.37159 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37302 0.37391 0.37564 Eigenvalues --- 0.53930 0.594071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.08383466D-05. DIIS coeffs: 0.93609 0.10253 -0.21509 0.17647 Iteration 1 RMS(Cart)= 0.01124648 RMS(Int)= 0.00006842 Iteration 2 RMS(Cart)= 0.00007286 RMS(Int)= 0.00001851 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001851 ClnCor: largest displacement from symmetrization is 5.33D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02870 -0.00009 -0.00005 -0.00019 -0.00023 2.02847 R2 2.03151 -0.00017 0.00010 -0.00052 -0.00042 2.03109 R3 2.48938 -0.00134 0.00019 -0.00203 -0.00184 2.48754 R4 2.03341 -0.00027 -0.00025 -0.00056 -0.00081 2.03260 R5 2.85571 -0.00098 0.00045 -0.00258 -0.00213 2.85358 R6 2.05007 -0.00022 -0.00023 -0.00011 -0.00034 2.04974 R7 2.05099 0.00002 0.00003 -0.00023 -0.00019 2.05080 R8 2.93818 0.00014 0.00041 -0.00045 -0.00004 2.93814 R9 2.05099 0.00002 0.00003 -0.00023 -0.00019 2.05080 R10 2.05007 -0.00022 -0.00023 -0.00011 -0.00034 2.04974 R11 2.85571 -0.00098 0.00045 -0.00258 -0.00213 2.85358 R12 2.03341 -0.00027 -0.00025 -0.00056 -0.00081 2.03260 R13 2.48938 -0.00134 0.00019 -0.00203 -0.00184 2.48754 R14 2.03151 -0.00017 0.00010 -0.00052 -0.00042 2.03109 R15 2.02870 -0.00009 -0.00005 -0.00019 -0.00023 2.02847 A1 2.02732 0.00033 0.00008 0.00214 0.00221 2.02952 A2 2.12781 -0.00019 -0.00048 -0.00022 -0.00072 2.12709 A3 2.12805 -0.00014 0.00040 -0.00188 -0.00148 2.12657 A4 2.08212 0.00066 0.00001 0.00374 0.00377 2.08590 A5 2.17393 -0.00052 -0.00036 -0.00268 -0.00302 2.17091 A6 2.02695 -0.00013 0.00030 -0.00092 -0.00060 2.02635 A7 1.91178 -0.00020 -0.00146 -0.00082 -0.00230 1.90948 A8 1.91670 -0.00010 0.00018 0.00098 0.00122 1.91792 A9 1.95957 0.00045 0.00243 -0.00020 0.00225 1.96181 A10 1.88193 0.00019 -0.00046 0.00217 0.00171 1.88364 A11 1.90269 -0.00038 -0.00223 -0.00172 -0.00397 1.89873 A12 1.88944 0.00005 0.00136 -0.00030 0.00108 1.89052 A13 1.88944 0.00005 0.00136 -0.00030 0.00108 1.89052 A14 1.90269 -0.00038 -0.00223 -0.00172 -0.00397 1.89873 A15 1.95957 0.00045 0.00243 -0.00020 0.00225 1.96181 A16 1.88193 0.00019 -0.00046 0.00217 0.00171 1.88364 A17 1.91670 -0.00010 0.00018 0.00098 0.00122 1.91792 A18 1.91178 -0.00020 -0.00146 -0.00082 -0.00230 1.90948 A19 2.02695 -0.00013 0.00030 -0.00092 -0.00060 2.02635 A20 2.17393 -0.00052 -0.00036 -0.00268 -0.00302 2.17091 A21 2.08212 0.00066 0.00001 0.00374 0.00377 2.08590 A22 2.12805 -0.00014 0.00040 -0.00188 -0.00148 2.12657 A23 2.12781 -0.00019 -0.00048 -0.00022 -0.00072 2.12709 A24 2.02732 0.00033 0.00008 0.00214 0.00221 2.02952 D1 -0.00044 0.00006 -0.00250 0.01151 0.00903 0.00859 D2 -3.12044 -0.00027 -0.00664 0.00272 -0.00394 -3.12438 D3 -3.13775 0.00010 0.00222 -0.00066 0.00158 -3.13617 D4 0.02544 -0.00023 -0.00192 -0.00945 -0.01139 0.01405 D5 -0.18973 0.00024 0.00788 -0.00151 0.00635 -0.18337 D6 -2.25341 0.00019 0.00917 -0.00424 0.00492 -2.24849 D7 1.92672 -0.00009 0.00562 -0.00439 0.00122 1.92793 D8 2.97285 -0.00010 0.00383 -0.01010 -0.00627 2.96658 D9 0.90916 -0.00014 0.00512 -0.01283 -0.00770 0.90146 D10 -1.19390 -0.00042 0.00157 -0.01299 -0.01140 -1.20530 D11 -0.98994 0.00006 0.00011 -0.01605 -0.01594 -1.00589 D12 -3.03274 0.00002 0.00112 -0.01752 -0.01641 -3.04915 D13 1.12880 0.00025 0.00297 -0.01516 -0.01223 1.11657 D14 1.13170 -0.00017 -0.00173 -0.01841 -0.02012 1.11158 D15 -0.91109 -0.00021 -0.00072 -0.01989 -0.02059 -0.93168 D16 -3.03274 0.00002 0.00112 -0.01752 -0.01641 -3.04915 D17 -3.10869 -0.00013 -0.00275 -0.01694 -0.01965 -3.12834 D18 1.13170 -0.00017 -0.00173 -0.01841 -0.02012 1.11158 D19 -0.98994 0.00006 0.00011 -0.01605 -0.01594 -1.00589 D20 -1.19390 -0.00042 0.00157 -0.01299 -0.01140 -1.20530 D21 1.92672 -0.00009 0.00562 -0.00439 0.00122 1.92793 D22 0.90916 -0.00014 0.00512 -0.01283 -0.00770 0.90146 D23 -2.25341 0.00019 0.00917 -0.00424 0.00492 -2.24849 D24 2.97285 -0.00010 0.00383 -0.01010 -0.00627 2.96658 D25 -0.18973 0.00024 0.00788 -0.00151 0.00635 -0.18337 D26 0.02544 -0.00023 -0.00192 -0.00945 -0.01139 0.01405 D27 -3.12044 -0.00027 -0.00664 0.00272 -0.00394 -3.12438 D28 -3.13775 0.00010 0.00222 -0.00066 0.00158 -3.13617 D29 -0.00044 0.00006 -0.00250 0.01151 0.00903 0.00859 Item Value Threshold Converged? Maximum Force 0.001338 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.031180 0.001800 NO RMS Displacement 0.011249 0.001200 NO Predicted change in Energy=-3.066032D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119786 0.029372 -0.006481 2 1 0 -0.269839 -0.582036 0.785100 3 1 0 0.617383 -0.487920 -0.806492 4 6 0 -0.007637 1.339521 0.000169 5 1 0 -0.508365 1.819023 0.822531 6 6 0 0.498776 2.251135 -1.091964 7 1 0 1.131875 1.686549 -1.767943 8 1 0 1.097064 3.047172 -0.660551 9 6 0 -0.656427 2.895841 -1.908817 10 1 0 -1.262597 2.099805 -2.329083 11 1 0 -0.230142 3.460427 -2.731034 12 6 0 -1.517296 3.807456 -1.067321 13 1 0 -2.125718 3.327954 -0.321110 14 6 0 -1.553500 5.117605 -1.189674 15 1 0 -0.965109 5.634897 -1.925483 16 1 0 -2.169936 5.729013 -0.558471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073419 0.000000 3 H 1.074807 1.824606 0.000000 4 C 1.316348 2.092188 2.093058 0.000000 5 H 2.069948 2.413168 3.040232 1.075607 0.000000 6 C 2.501628 3.484394 2.756445 1.510050 2.205980 7 H 2.621699 3.691790 2.432572 2.131932 3.068956 8 H 3.238827 4.138778 3.570472 2.138454 2.507047 9 C 3.526760 4.416138 3.779888 2.547015 2.939681 10 H 3.404725 4.227999 3.542447 2.752884 3.252749 11 H 4.395199 5.357825 4.473434 3.465143 3.924212 12 C 4.251980 4.924962 4.803659 3.083716 2.922901 13 H 4.002740 4.467215 4.724521 2.922901 2.490104 14 C 5.485431 6.167125 6.023411 4.251980 4.002740 15 H 6.023411 6.817692 6.422251 4.803659 4.724521 16 H 6.167125 6.726433 6.817692 4.924962 4.467215 6 7 8 9 10 6 C 0.000000 7 H 1.084674 0.000000 8 H 1.085237 1.754657 0.000000 9 C 1.554795 2.163390 2.157730 0.000000 10 H 2.157730 2.493823 3.041300 1.085237 0.000000 11 H 2.163390 2.435011 2.493823 1.084674 1.754657 12 C 2.547015 3.465143 2.752884 1.510050 2.138454 13 H 2.939681 3.924212 3.252749 2.205980 2.507047 14 C 3.526760 4.395199 3.404725 2.501628 3.238827 15 H 3.779888 4.473434 3.542447 2.756445 3.570472 16 H 4.416138 5.357825 4.227999 3.484394 4.138778 11 12 13 14 15 11 H 0.000000 12 C 2.131932 0.000000 13 H 3.068956 1.075607 0.000000 14 C 2.621699 1.316348 2.069948 0.000000 15 H 2.432572 2.093058 3.040232 1.074807 0.000000 16 H 3.691790 2.092188 2.413168 1.073419 1.824606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407519 2.712271 -0.361180 2 1 0 0.401015 3.339223 -1.232454 3 1 0 0.233612 3.202617 0.579314 4 6 0 0.613510 1.414543 -0.440178 5 1 0 0.788732 0.963357 -1.400729 6 6 0 0.613510 0.477444 0.743923 7 1 0 0.605939 1.056010 1.661377 8 1 0 1.515412 -0.126101 0.737097 9 6 0 -0.613510 -0.477444 0.743923 10 1 0 -1.515412 0.126101 0.737097 11 1 0 -0.605939 -1.056010 1.661377 12 6 0 -0.613510 -1.414543 -0.440178 13 1 0 -0.788732 -0.963357 -1.400729 14 6 0 -0.407519 -2.712271 -0.361180 15 1 0 -0.233612 -3.202617 0.579314 16 1 0 -0.401015 -3.339223 -1.232454 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0420375 1.6491040 1.5457458 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3926068027 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.691523089 A.U. after 10 cycles Convg = 0.5445D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000524565 -0.000172869 -0.000301966 2 1 0.000215835 0.000017142 0.000135556 3 1 0.000116490 0.000017039 0.000106759 4 6 0.000235333 0.000020002 -0.000088278 5 1 0.000035896 0.000083026 0.000012689 6 6 0.000118453 -0.000057736 0.000179177 7 1 -0.000013328 0.000030002 0.000025743 8 1 -0.000008836 0.000032909 0.000054261 9 6 -0.000208414 0.000057736 -0.000051953 10 1 -0.000048212 -0.000032909 0.000026418 11 1 -0.000019829 -0.000030002 0.000021146 12 6 0.000004785 -0.000020002 -0.000251300 13 1 -0.000023929 -0.000083026 -0.000029614 14 6 0.000459551 0.000172869 0.000393909 15 1 -0.000139483 -0.000017039 -0.000074242 16 1 -0.000199748 -0.000017142 -0.000158306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524565 RMS 0.000159945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000229334 RMS 0.000087749 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -2.94D-05 DEPred=-3.07D-05 R= 9.61D-01 SS= 1.41D+00 RLast= 6.33D-02 DXNew= 3.3655D+00 1.8994D-01 Trust test= 9.61D-01 RLast= 6.33D-02 DXMaxT set to 2.00D+00 Eigenvalues --- 0.00147 0.00237 0.00300 0.01252 0.02263 Eigenvalues --- 0.02681 0.02681 0.02799 0.03997 0.04288 Eigenvalues --- 0.04845 0.05357 0.05417 0.09115 0.09118 Eigenvalues --- 0.12727 0.12862 0.15261 0.15788 0.16000 Eigenvalues --- 0.16000 0.16000 0.16695 0.20865 0.21989 Eigenvalues --- 0.22000 0.23767 0.28519 0.28964 0.30428 Eigenvalues --- 0.37036 0.37158 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37305 0.37386 0.37650 Eigenvalues --- 0.53930 0.610781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.14237816D-06. DIIS coeffs: 0.89051 0.19043 0.02699 -0.20617 0.09823 Iteration 1 RMS(Cart)= 0.01454210 RMS(Int)= 0.00008410 Iteration 2 RMS(Cart)= 0.00012675 RMS(Int)= 0.00000942 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000942 ClnCor: largest displacement from symmetrization is 2.83D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02847 0.00001 0.00003 0.00002 0.00006 2.02852 R2 2.03109 -0.00003 0.00021 -0.00026 -0.00005 2.03104 R3 2.48754 0.00012 0.00047 -0.00040 0.00007 2.48761 R4 2.03260 0.00003 0.00001 0.00008 0.00009 2.03269 R5 2.85358 -0.00010 0.00053 -0.00087 -0.00033 2.85325 R6 2.04974 -0.00004 -0.00010 0.00006 -0.00004 2.04969 R7 2.05080 0.00004 -0.00029 0.00017 -0.00012 2.05068 R8 2.93814 0.00021 0.00104 -0.00027 0.00077 2.93890 R9 2.05080 0.00004 -0.00029 0.00017 -0.00012 2.05068 R10 2.04974 -0.00004 -0.00010 0.00006 -0.00004 2.04969 R11 2.85358 -0.00010 0.00053 -0.00087 -0.00033 2.85325 R12 2.03260 0.00003 0.00001 0.00008 0.00009 2.03269 R13 2.48754 0.00012 0.00047 -0.00040 0.00007 2.48761 R14 2.03109 -0.00003 0.00021 -0.00026 -0.00005 2.03104 R15 2.02847 0.00001 0.00003 0.00002 0.00006 2.02852 A1 2.02952 -0.00001 -0.00061 0.00044 -0.00018 2.02934 A2 2.12709 -0.00001 0.00000 0.00005 0.00005 2.12714 A3 2.12657 0.00002 0.00061 -0.00048 0.00013 2.12669 A4 2.08590 0.00000 -0.00025 0.00077 0.00054 2.08644 A5 2.17091 0.00015 0.00028 0.00007 0.00037 2.17128 A6 2.02635 -0.00015 -0.00009 -0.00085 -0.00092 2.02543 A7 1.90948 -0.00002 0.00034 0.00020 0.00052 1.91000 A8 1.91792 -0.00006 0.00005 -0.00054 -0.00045 1.91747 A9 1.96181 0.00010 0.00025 -0.00012 0.00013 1.96195 A10 1.88364 0.00002 0.00017 0.00055 0.00072 1.88436 A11 1.89873 -0.00006 -0.00088 0.00027 -0.00063 1.89810 A12 1.89052 0.00001 0.00004 -0.00033 -0.00027 1.89025 A13 1.89052 0.00001 0.00004 -0.00033 -0.00027 1.89025 A14 1.89873 -0.00006 -0.00088 0.00027 -0.00063 1.89810 A15 1.96181 0.00010 0.00025 -0.00012 0.00013 1.96195 A16 1.88364 0.00002 0.00017 0.00055 0.00072 1.88436 A17 1.91792 -0.00006 0.00005 -0.00054 -0.00045 1.91747 A18 1.90948 -0.00002 0.00034 0.00020 0.00052 1.91000 A19 2.02635 -0.00015 -0.00009 -0.00085 -0.00092 2.02543 A20 2.17091 0.00015 0.00028 0.00007 0.00037 2.17128 A21 2.08590 0.00000 -0.00025 0.00077 0.00054 2.08644 A22 2.12657 0.00002 0.00061 -0.00048 0.00013 2.12669 A23 2.12709 -0.00001 0.00000 0.00005 0.00005 2.12714 A24 2.02952 -0.00001 -0.00061 0.00044 -0.00018 2.02934 D1 0.00859 -0.00021 -0.00210 -0.00307 -0.00517 0.00342 D2 -3.12438 -0.00023 -0.00184 -0.00201 -0.00385 -3.12823 D3 -3.13617 0.00014 0.00286 -0.00012 0.00274 -3.13343 D4 0.01405 0.00012 0.00312 0.00094 0.00406 0.01811 D5 -0.18337 -0.00003 -0.01684 -0.00047 -0.01732 -0.20069 D6 -2.24849 -0.00001 -0.01729 -0.00095 -0.01824 -2.26673 D7 1.92793 -0.00005 -0.01759 -0.00008 -0.01767 1.91027 D8 2.96658 -0.00005 -0.01661 0.00055 -0.01605 2.95053 D9 0.90146 -0.00003 -0.01705 0.00008 -0.01698 0.88448 D10 -1.20530 -0.00007 -0.01735 0.00095 -0.01640 -1.22170 D11 -1.00589 0.00000 -0.00880 -0.00033 -0.00913 -1.01501 D12 -3.04915 0.00000 -0.00853 -0.00095 -0.00949 -3.05864 D13 1.11657 0.00000 -0.00847 -0.00131 -0.00980 1.10677 D14 1.11158 0.00000 -0.00885 0.00003 -0.00882 1.10276 D15 -0.93168 0.00001 -0.00859 -0.00060 -0.00918 -0.94086 D16 -3.04915 0.00000 -0.00853 -0.00095 -0.00949 -3.05864 D17 -3.12834 0.00000 -0.00912 0.00065 -0.00845 -3.13679 D18 1.11158 0.00000 -0.00885 0.00003 -0.00882 1.10276 D19 -1.00589 0.00000 -0.00880 -0.00033 -0.00913 -1.01501 D20 -1.20530 -0.00007 -0.01735 0.00095 -0.01640 -1.22170 D21 1.92793 -0.00005 -0.01759 -0.00008 -0.01767 1.91027 D22 0.90146 -0.00003 -0.01705 0.00008 -0.01698 0.88448 D23 -2.24849 -0.00001 -0.01729 -0.00095 -0.01824 -2.26673 D24 2.96658 -0.00005 -0.01661 0.00055 -0.01605 2.95053 D25 -0.18337 -0.00003 -0.01684 -0.00047 -0.01732 -0.20069 D26 0.01405 0.00012 0.00312 0.00094 0.00406 0.01811 D27 -3.12438 -0.00023 -0.00184 -0.00201 -0.00385 -3.12823 D28 -3.13617 0.00014 0.00286 -0.00012 0.00274 -3.13343 D29 0.00859 -0.00021 -0.00210 -0.00307 -0.00517 0.00342 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.044470 0.001800 NO RMS Displacement 0.014587 0.001200 NO Predicted change in Energy=-7.829585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109860 0.036301 -0.005404 2 1 0 -0.274288 -0.569958 0.792826 3 1 0 0.593850 -0.487072 -0.809762 4 6 0 -0.000870 1.347995 0.002695 5 1 0 -0.485987 1.834226 0.830507 6 6 0 0.502862 2.253493 -1.095505 7 1 0 1.134494 1.685700 -1.770130 8 1 0 1.101211 3.052238 -0.669380 9 6 0 -0.654451 2.893484 -1.913849 10 1 0 -1.255655 2.094739 -2.335936 11 1 0 -0.228952 3.461277 -2.734232 12 6 0 -1.521933 3.798981 -1.072859 13 1 0 -2.140696 3.312750 -0.339549 14 6 0 -1.551207 5.110676 -1.179957 15 1 0 -0.954181 5.634049 -1.904386 16 1 0 -2.175737 5.716935 -0.551701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073449 0.000000 3 H 1.074782 1.824506 0.000000 4 C 1.316385 2.092274 2.093144 0.000000 5 H 2.070342 2.413781 3.040552 1.075653 0.000000 6 C 2.501741 3.484484 2.756923 1.509873 2.205250 7 H 2.623861 3.693427 2.436297 2.132136 3.067789 8 H 3.243380 4.141298 3.578246 2.137922 2.500482 9 C 3.519919 4.412034 3.769009 2.547321 2.946506 10 H 3.396053 4.225263 3.523581 2.757047 3.269039 11 H 4.392238 5.356589 4.468786 3.465364 3.926923 12 C 4.237921 4.911724 4.787068 3.078601 2.925107 13 H 3.988957 4.454344 4.705050 2.925107 2.508611 14 C 5.466992 6.147520 6.006089 4.237921 3.988957 15 H 6.006089 6.799038 6.408021 4.787068 4.705050 16 H 6.147520 6.704348 6.799038 4.911724 4.454344 6 7 8 9 10 6 C 0.000000 7 H 1.084650 0.000000 8 H 1.085172 1.755045 0.000000 9 C 1.555201 2.163266 2.157836 0.000000 10 H 2.157836 2.490032 3.041222 1.085172 0.000000 11 H 2.163266 2.437447 2.490032 1.084650 1.755045 12 C 2.547321 3.465364 2.757047 1.509873 2.137922 13 H 2.946506 3.926923 3.269039 2.205250 2.500482 14 C 3.519919 4.392238 3.396053 2.501741 3.243380 15 H 3.769009 4.468786 3.523581 2.756923 3.578246 16 H 4.412034 5.356589 4.225263 3.484484 4.141298 11 12 13 14 15 11 H 0.000000 12 C 2.132136 0.000000 13 H 3.067789 1.075653 0.000000 14 C 2.623861 1.316385 2.070342 0.000000 15 H 2.436297 2.093144 3.040552 1.074782 0.000000 16 H 3.693427 2.092274 2.413781 1.073449 1.824506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381672 2.706719 -0.367895 2 1 0 0.379793 3.330590 -1.241436 3 1 0 0.189434 3.198406 0.568292 4 6 0 0.611751 1.412518 -0.438439 5 1 0 0.807371 0.959913 -1.394426 6 6 0 0.611751 0.480025 0.749068 7 1 0 0.598694 1.061533 1.664570 8 1 0 1.515859 -0.120125 0.746595 9 6 0 -0.611751 -0.480025 0.749068 10 1 0 -1.515859 0.120125 0.746595 11 1 0 -0.598694 -1.061533 1.664570 12 6 0 -0.611751 -1.412518 -0.438439 13 1 0 -0.807371 -0.959913 -1.394426 14 6 0 -0.381672 -2.706719 -0.367895 15 1 0 -0.189434 -3.198406 0.568292 16 1 0 -0.379793 -3.330590 -1.241436 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9197688 1.6576633 1.5533717 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4799076577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.691529927 A.U. after 10 cycles Convg = 0.2510D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000054683 -0.000072534 0.000070797 2 1 -0.000022631 0.000018059 -0.000009489 3 1 -0.000022307 0.000010342 -0.000017043 4 6 -0.000037592 -0.000007117 -0.000089430 5 1 0.000011863 0.000006884 0.000013276 6 6 -0.000012142 -0.000013747 0.000011284 7 1 0.000030748 0.000046050 0.000028434 8 1 0.000032664 0.000019308 0.000017123 9 6 -0.000006591 0.000013747 0.000015209 10 1 -0.000027032 -0.000019308 -0.000025088 11 1 -0.000037057 -0.000046050 -0.000019512 12 6 0.000096846 0.000007117 0.000005632 13 1 -0.000016471 -0.000006884 -0.000006760 14 6 -0.000084976 0.000072534 -0.000027957 15 1 0.000023504 -0.000010342 0.000015350 16 1 0.000016490 -0.000018059 0.000018174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096846 RMS 0.000035931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000068326 RMS 0.000024565 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -6.84D-06 DEPred=-7.83D-06 R= 8.73D-01 SS= 1.41D+00 RLast= 6.64D-02 DXNew= 3.3655D+00 1.9924D-01 Trust test= 8.73D-01 RLast= 6.64D-02 DXMaxT set to 2.00D+00 Eigenvalues --- 0.00165 0.00237 0.00310 0.01253 0.02207 Eigenvalues --- 0.02681 0.02681 0.02811 0.03999 0.04659 Eigenvalues --- 0.04869 0.05359 0.05404 0.09113 0.09136 Eigenvalues --- 0.12727 0.12861 0.15080 0.15743 0.16000 Eigenvalues --- 0.16000 0.16000 0.16613 0.20904 0.21991 Eigenvalues --- 0.22000 0.24043 0.28519 0.28973 0.30433 Eigenvalues --- 0.37020 0.37164 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37285 0.37373 0.37661 Eigenvalues --- 0.53930 0.610781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.29770822D-07. DIIS coeffs: 0.85038 0.11872 0.00731 0.02377 -0.00018 Iteration 1 RMS(Cart)= 0.00265674 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 ClnCor: largest displacement from symmetrization is 3.55D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02852 -0.00001 0.00001 -0.00004 -0.00003 2.02850 R2 2.03104 0.00000 0.00002 -0.00001 0.00000 2.03105 R3 2.48761 0.00004 -0.00001 0.00007 0.00006 2.48767 R4 2.03269 0.00001 0.00003 0.00001 0.00005 2.03274 R5 2.85325 0.00001 -0.00004 0.00008 0.00004 2.85328 R6 2.04969 -0.00002 0.00001 -0.00006 -0.00005 2.04964 R7 2.05068 0.00004 0.00007 0.00001 0.00008 2.05075 R8 2.93890 0.00004 -0.00002 0.00010 0.00009 2.93899 R9 2.05068 0.00004 0.00007 0.00001 0.00008 2.05075 R10 2.04969 -0.00002 0.00001 -0.00006 -0.00005 2.04964 R11 2.85325 0.00001 -0.00004 0.00008 0.00004 2.85328 R12 2.03269 0.00001 0.00003 0.00001 0.00005 2.03274 R13 2.48761 0.00004 -0.00001 0.00007 0.00006 2.48767 R14 2.03104 0.00000 0.00002 -0.00001 0.00000 2.03105 R15 2.02852 -0.00001 0.00001 -0.00004 -0.00003 2.02850 A1 2.02934 0.00002 -0.00015 0.00024 0.00009 2.02943 A2 2.12714 -0.00002 0.00006 -0.00016 -0.00010 2.12704 A3 2.12669 -0.00001 0.00009 -0.00008 0.00001 2.12670 A4 2.08644 -0.00003 -0.00028 0.00010 -0.00018 2.08626 A5 2.17128 0.00007 0.00022 0.00008 0.00030 2.17158 A6 2.02543 -0.00004 0.00005 -0.00017 -0.00012 2.02531 A7 1.91000 0.00001 -0.00015 0.00035 0.00020 1.91020 A8 1.91747 0.00002 0.00011 -0.00008 0.00003 1.91750 A9 1.96195 -0.00005 -0.00020 -0.00009 -0.00029 1.96165 A10 1.88436 -0.00003 -0.00016 -0.00016 -0.00032 1.88404 A11 1.89810 0.00003 0.00028 0.00003 0.00031 1.89840 A12 1.89025 0.00002 0.00013 -0.00006 0.00007 1.89032 A13 1.89025 0.00002 0.00013 -0.00006 0.00007 1.89032 A14 1.89810 0.00003 0.00028 0.00003 0.00031 1.89840 A15 1.96195 -0.00005 -0.00020 -0.00009 -0.00029 1.96165 A16 1.88436 -0.00003 -0.00016 -0.00016 -0.00032 1.88404 A17 1.91747 0.00002 0.00011 -0.00008 0.00003 1.91750 A18 1.91000 0.00001 -0.00015 0.00035 0.00020 1.91020 A19 2.02543 -0.00004 0.00005 -0.00017 -0.00012 2.02531 A20 2.17128 0.00007 0.00022 0.00008 0.00030 2.17158 A21 2.08644 -0.00003 -0.00028 0.00010 -0.00018 2.08626 A22 2.12669 -0.00001 0.00009 -0.00008 0.00001 2.12670 A23 2.12714 -0.00002 0.00006 -0.00016 -0.00010 2.12704 A24 2.02934 0.00002 -0.00015 0.00024 0.00009 2.02943 D1 0.00342 0.00002 0.00045 0.00022 0.00067 0.00409 D2 -3.12823 0.00002 0.00072 -0.00043 0.00029 -3.12794 D3 -3.13343 -0.00002 -0.00057 0.00030 -0.00027 -3.13370 D4 0.01811 -0.00003 -0.00030 -0.00036 -0.00065 0.01745 D5 -0.20069 -0.00001 -0.00128 0.00029 -0.00099 -0.20168 D6 -2.26673 0.00001 -0.00106 0.00032 -0.00073 -2.26747 D7 1.91027 0.00000 -0.00117 0.00051 -0.00065 1.90962 D8 2.95053 -0.00002 -0.00101 -0.00034 -0.00135 2.94917 D9 0.88448 0.00000 -0.00079 -0.00031 -0.00110 0.88339 D10 -1.22170 -0.00001 -0.00090 -0.00012 -0.00102 -1.22272 D11 -1.01501 0.00001 0.00388 0.00053 0.00441 -1.01060 D12 -3.05864 0.00002 0.00385 0.00073 0.00459 -3.05405 D13 1.10677 0.00001 0.00399 0.00033 0.00431 1.11108 D14 1.10276 0.00001 0.00375 0.00094 0.00469 1.10745 D15 -0.94086 0.00002 0.00372 0.00114 0.00486 -0.93600 D16 -3.05864 0.00002 0.00385 0.00073 0.00459 -3.05405 D17 -3.13679 0.00001 0.00378 0.00073 0.00451 -3.13228 D18 1.10276 0.00001 0.00375 0.00094 0.00469 1.10745 D19 -1.01501 0.00001 0.00388 0.00053 0.00441 -1.01060 D20 -1.22170 -0.00001 -0.00090 -0.00012 -0.00102 -1.22272 D21 1.91027 0.00000 -0.00117 0.00051 -0.00065 1.90962 D22 0.88448 0.00000 -0.00079 -0.00031 -0.00110 0.88339 D23 -2.26673 0.00001 -0.00106 0.00032 -0.00073 -2.26747 D24 2.95053 -0.00002 -0.00101 -0.00034 -0.00135 2.94917 D25 -0.20069 -0.00001 -0.00128 0.00029 -0.00099 -0.20168 D26 0.01811 -0.00003 -0.00030 -0.00036 -0.00065 0.01745 D27 -3.12823 0.00002 0.00072 -0.00043 0.00029 -3.12794 D28 -3.13343 -0.00002 -0.00057 0.00030 -0.00027 -3.13370 D29 0.00342 0.00002 0.00045 0.00022 0.00067 0.00409 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006321 0.001800 NO RMS Displacement 0.002658 0.001200 NO Predicted change in Energy=-4.476949D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111177 0.035075 -0.006667 2 1 0 -0.273123 -0.572337 0.790594 3 1 0 0.595849 -0.486997 -0.811463 4 6 0 -0.001083 1.346664 0.002642 5 1 0 -0.487106 1.831384 0.830839 6 6 0 0.502272 2.254196 -1.094077 7 1 0 1.135947 1.688491 -1.768494 8 1 0 1.098691 3.053648 -0.666472 9 6 0 -0.655601 2.892781 -1.912816 10 1 0 -1.257557 2.093329 -2.332591 11 1 0 -0.230979 3.458485 -2.735057 12 6 0 -1.521812 3.800313 -1.072676 13 1 0 -2.140636 3.315593 -0.338383 14 6 0 -1.550455 5.111902 -1.181619 15 1 0 -0.953244 5.633974 -1.906837 16 1 0 -2.174021 5.719314 -0.553544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073434 0.000000 3 H 1.074785 1.824550 0.000000 4 C 1.316417 2.092233 2.093181 0.000000 5 H 2.070286 2.413562 3.040533 1.075678 0.000000 6 C 2.501982 3.484611 2.757311 1.509892 2.205208 7 H 2.624495 3.694017 2.437287 2.132278 3.067777 8 H 3.243811 4.141580 3.579112 2.137992 2.500125 9 C 3.519636 4.411549 3.768555 2.547126 2.946625 10 H 3.394078 4.222461 3.522361 2.754913 3.266420 11 H 4.391005 5.355327 4.466620 3.465204 3.927936 12 C 4.240288 4.914374 4.788919 3.080474 2.927570 13 H 3.992805 4.458497 4.708699 2.927570 2.510800 14 C 5.469525 6.150754 6.007604 4.240288 3.992805 15 H 6.007604 6.801250 6.408262 4.788919 4.708699 16 H 6.150754 6.708576 6.801250 4.914374 4.458497 6 7 8 9 10 6 C 0.000000 7 H 1.084622 0.000000 8 H 1.085212 1.754849 0.000000 9 C 1.555247 2.163513 2.157960 0.000000 10 H 2.157960 2.492180 3.041393 1.085212 0.000000 11 H 2.163513 2.436311 2.492180 1.084622 1.754849 12 C 2.547126 3.465204 2.754913 1.509892 2.137992 13 H 2.946625 3.927936 3.266420 2.205208 2.500125 14 C 3.519636 4.391005 3.394078 2.501982 3.243811 15 H 3.768555 4.466620 3.522361 2.757311 3.579112 16 H 4.411549 5.355327 4.222461 3.484611 4.141580 11 12 13 14 15 11 H 0.000000 12 C 2.132278 0.000000 13 H 3.067777 1.075678 0.000000 14 C 2.624495 1.316417 2.070286 0.000000 15 H 2.437287 2.093181 3.040533 1.074785 0.000000 16 H 3.694017 2.092233 2.413562 1.073434 1.824550 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384661 2.707575 -0.366149 2 1 0 0.382523 3.332405 -1.238985 3 1 0 0.193563 3.198279 0.570790 4 6 0 0.612772 1.413096 -0.438563 5 1 0 0.807038 0.961623 -1.395388 6 6 0 0.612772 0.478757 0.747517 7 1 0 0.602583 1.058677 1.664029 8 1 0 1.515695 -0.123234 0.742721 9 6 0 -0.612772 -0.478757 0.747517 10 1 0 -1.515695 0.123234 0.742721 11 1 0 -0.602583 -1.058677 1.664029 12 6 0 -0.612772 -1.413096 -0.438563 13 1 0 -0.807038 -0.961623 -1.395388 14 6 0 -0.384661 -2.707575 -0.366149 15 1 0 -0.193563 -3.198279 0.570790 16 1 0 -0.382523 -3.332405 -1.238985 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9375637 1.6561982 1.5526059 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4644165007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.691530344 A.U. after 8 cycles Convg = 0.6193D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000006072 -0.000011808 -0.000003387 2 1 -0.000003450 0.000007787 0.000003054 3 1 0.000003467 0.000010155 0.000000987 4 6 0.000011931 -0.000005614 -0.000013472 5 1 -0.000004571 0.000007716 -0.000003386 6 6 0.000002866 -0.000004822 0.000015080 7 1 -0.000001931 -0.000002778 0.000003060 8 1 0.000003594 0.000004891 0.000002190 9 6 -0.000015172 0.000004822 0.000002325 10 1 -0.000003263 -0.000004891 -0.000002659 11 1 -0.000002241 0.000002778 0.000002841 12 6 0.000008725 0.000005614 -0.000015739 13 1 0.000004716 -0.000007716 0.000003180 14 6 0.000005217 0.000011808 0.000004596 15 1 -0.000002086 -0.000010155 -0.000002940 16 1 -0.000001729 -0.000007787 0.000004271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015739 RMS 0.000006935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000026892 RMS 0.000007789 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -4.17D-07 DEPred=-4.48D-07 R= 9.32D-01 Trust test= 9.32D-01 RLast= 1.42D-02 DXMaxT set to 2.00D+00 Eigenvalues --- 0.00165 0.00237 0.00330 0.01253 0.02385 Eigenvalues --- 0.02681 0.02681 0.02818 0.03999 0.04679 Eigenvalues --- 0.04878 0.05358 0.05477 0.09112 0.09114 Eigenvalues --- 0.12725 0.12872 0.15133 0.15712 0.16000 Eigenvalues --- 0.16000 0.16000 0.16557 0.20167 0.21990 Eigenvalues --- 0.22000 0.23566 0.28519 0.28941 0.30516 Eigenvalues --- 0.37029 0.37089 0.37202 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37389 0.37670 Eigenvalues --- 0.53930 0.614311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.90691 0.07821 0.00777 0.00608 0.00104 Iteration 1 RMS(Cart)= 0.00025688 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 3.70D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02850 0.00000 0.00000 -0.00001 0.00000 2.02849 R2 2.03105 0.00000 0.00000 -0.00001 -0.00001 2.03104 R3 2.48767 -0.00001 0.00000 -0.00001 0.00000 2.48767 R4 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R5 2.85328 -0.00002 0.00001 -0.00007 -0.00006 2.85322 R6 2.04964 0.00000 0.00001 -0.00002 -0.00001 2.04963 R7 2.05075 0.00001 0.00000 0.00003 0.00002 2.05078 R8 2.93899 0.00000 -0.00002 0.00005 0.00003 2.93902 R9 2.05075 0.00001 0.00000 0.00003 0.00002 2.05078 R10 2.04964 0.00000 0.00001 -0.00002 -0.00001 2.04963 R11 2.85328 -0.00002 0.00001 -0.00007 -0.00006 2.85322 R12 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R13 2.48767 -0.00001 0.00000 -0.00001 0.00000 2.48767 R14 2.03105 0.00000 0.00000 -0.00001 -0.00001 2.03104 R15 2.02850 0.00000 0.00000 -0.00001 0.00000 2.02849 A1 2.02943 0.00001 -0.00003 0.00010 0.00007 2.02950 A2 2.12704 -0.00001 0.00002 -0.00005 -0.00003 2.12701 A3 2.12670 -0.00001 0.00001 -0.00005 -0.00004 2.12666 A4 2.08626 0.00000 -0.00002 0.00004 0.00002 2.08628 A5 2.17158 0.00001 0.00000 0.00006 0.00005 2.17163 A6 2.02531 -0.00001 0.00002 -0.00010 -0.00007 2.02524 A7 1.91020 0.00001 -0.00002 0.00000 -0.00002 1.91018 A8 1.91750 0.00001 0.00000 0.00004 0.00003 1.91753 A9 1.96165 -0.00003 0.00000 -0.00011 -0.00011 1.96155 A10 1.88404 0.00000 0.00001 0.00001 0.00002 1.88406 A11 1.89840 0.00001 0.00001 0.00004 0.00005 1.89845 A12 1.89032 0.00001 -0.00001 0.00003 0.00002 1.89034 A13 1.89032 0.00001 -0.00001 0.00003 0.00002 1.89034 A14 1.89840 0.00001 0.00001 0.00004 0.00005 1.89845 A15 1.96165 -0.00003 0.00000 -0.00011 -0.00011 1.96155 A16 1.88404 0.00000 0.00001 0.00001 0.00002 1.88406 A17 1.91750 0.00001 0.00000 0.00004 0.00003 1.91753 A18 1.91020 0.00001 -0.00002 0.00000 -0.00002 1.91018 A19 2.02531 -0.00001 0.00002 -0.00010 -0.00007 2.02524 A20 2.17158 0.00001 0.00000 0.00006 0.00005 2.17163 A21 2.08626 0.00000 -0.00002 0.00004 0.00002 2.08628 A22 2.12670 -0.00001 0.00001 -0.00005 -0.00004 2.12666 A23 2.12704 -0.00001 0.00002 -0.00005 -0.00003 2.12701 A24 2.02943 0.00001 -0.00003 0.00010 0.00007 2.02950 D1 0.00409 0.00000 -0.00005 0.00001 -0.00005 0.00405 D2 -3.12794 0.00000 0.00006 0.00006 0.00012 -3.12782 D3 -3.13370 0.00000 -0.00003 0.00005 0.00002 -3.13368 D4 0.01745 0.00001 0.00008 0.00011 0.00019 0.01765 D5 -0.20168 0.00000 0.00015 0.00004 0.00019 -0.20149 D6 -2.26747 0.00000 0.00015 0.00000 0.00015 -2.26731 D7 1.90962 0.00000 0.00015 0.00002 0.00017 1.90978 D8 2.94917 0.00000 0.00025 0.00010 0.00035 2.94952 D9 0.88339 0.00000 0.00026 0.00006 0.00031 0.88370 D10 -1.22272 0.00000 0.00026 0.00007 0.00033 -1.22239 D11 -1.01060 0.00000 -0.00007 0.00003 -0.00004 -1.01064 D12 -3.05405 0.00000 -0.00008 -0.00002 -0.00011 -3.05416 D13 1.11108 0.00000 -0.00007 0.00002 -0.00005 1.11103 D14 1.10745 0.00000 -0.00008 -0.00001 -0.00010 1.10736 D15 -0.93600 -0.00001 -0.00009 -0.00007 -0.00016 -0.93616 D16 -3.05405 0.00000 -0.00008 -0.00002 -0.00011 -3.05416 D17 -3.13228 0.00001 -0.00007 0.00004 -0.00003 -3.13231 D18 1.10745 0.00000 -0.00008 -0.00001 -0.00010 1.10736 D19 -1.01060 0.00000 -0.00007 0.00003 -0.00004 -1.01064 D20 -1.22272 0.00000 0.00026 0.00007 0.00033 -1.22239 D21 1.90962 0.00000 0.00015 0.00002 0.00017 1.90978 D22 0.88339 0.00000 0.00026 0.00006 0.00031 0.88370 D23 -2.26747 0.00000 0.00015 0.00000 0.00015 -2.26731 D24 2.94917 0.00000 0.00025 0.00010 0.00035 2.94952 D25 -0.20168 0.00000 0.00015 0.00004 0.00019 -0.20149 D26 0.01745 0.00001 0.00008 0.00011 0.00019 0.01765 D27 -3.12794 0.00000 0.00006 0.00006 0.00012 -3.12782 D28 -3.13370 0.00000 -0.00003 0.00005 0.00002 -3.13368 D29 0.00409 0.00000 -0.00005 0.00001 -0.00005 0.00405 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000862 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-1.389004D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5099 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0846 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5552 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0852 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0846 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5099 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.278 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8705 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8512 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.534 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4223 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0416 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.4463 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.8645 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3945 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9475 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7705 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3074 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3074 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7705 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3945 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9475 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8645 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4463 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0416 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4223 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.534 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8512 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8705 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.278 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.2344 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.2178 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.5477 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 1.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -11.5554 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -129.9162 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 109.4129 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 168.9751 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 50.6143 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -70.0567 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -57.9032 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -174.9843 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 63.6603 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 63.4523 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -53.6288 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -174.9843 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -179.4666 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 63.4523 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.9032 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -70.0567 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 109.4129 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 50.6143 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -129.9162 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 168.9751 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -11.5554 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.2178 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.5477 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2344 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111177 0.035075 -0.006667 2 1 0 -0.273123 -0.572337 0.790594 3 1 0 0.595849 -0.486997 -0.811463 4 6 0 -0.001083 1.346664 0.002642 5 1 0 -0.487106 1.831384 0.830839 6 6 0 0.502272 2.254196 -1.094077 7 1 0 1.135947 1.688491 -1.768494 8 1 0 1.098691 3.053648 -0.666472 9 6 0 -0.655601 2.892781 -1.912816 10 1 0 -1.257557 2.093329 -2.332591 11 1 0 -0.230979 3.458485 -2.735057 12 6 0 -1.521812 3.800313 -1.072676 13 1 0 -2.140636 3.315593 -0.338383 14 6 0 -1.550455 5.111902 -1.181619 15 1 0 -0.953244 5.633974 -1.906837 16 1 0 -2.174021 5.719314 -0.553544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073434 0.000000 3 H 1.074785 1.824550 0.000000 4 C 1.316417 2.092233 2.093181 0.000000 5 H 2.070286 2.413562 3.040533 1.075678 0.000000 6 C 2.501982 3.484611 2.757311 1.509892 2.205208 7 H 2.624495 3.694017 2.437287 2.132278 3.067777 8 H 3.243811 4.141580 3.579112 2.137992 2.500125 9 C 3.519636 4.411549 3.768555 2.547126 2.946625 10 H 3.394078 4.222461 3.522361 2.754913 3.266420 11 H 4.391005 5.355327 4.466620 3.465204 3.927936 12 C 4.240288 4.914374 4.788919 3.080474 2.927570 13 H 3.992805 4.458497 4.708699 2.927570 2.510800 14 C 5.469525 6.150754 6.007604 4.240288 3.992805 15 H 6.007604 6.801250 6.408262 4.788919 4.708699 16 H 6.150754 6.708576 6.801250 4.914374 4.458497 6 7 8 9 10 6 C 0.000000 7 H 1.084622 0.000000 8 H 1.085212 1.754849 0.000000 9 C 1.555247 2.163513 2.157960 0.000000 10 H 2.157960 2.492180 3.041393 1.085212 0.000000 11 H 2.163513 2.436311 2.492180 1.084622 1.754849 12 C 2.547126 3.465204 2.754913 1.509892 2.137992 13 H 2.946625 3.927936 3.266420 2.205208 2.500125 14 C 3.519636 4.391005 3.394078 2.501982 3.243811 15 H 3.768555 4.466620 3.522361 2.757311 3.579112 16 H 4.411549 5.355327 4.222461 3.484611 4.141580 11 12 13 14 15 11 H 0.000000 12 C 2.132278 0.000000 13 H 3.067777 1.075678 0.000000 14 C 2.624495 1.316417 2.070286 0.000000 15 H 2.437287 2.093181 3.040533 1.074785 0.000000 16 H 3.694017 2.092233 2.413562 1.073434 1.824550 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384661 2.707575 -0.366149 2 1 0 0.382523 3.332405 -1.238985 3 1 0 0.193563 3.198279 0.570790 4 6 0 0.612772 1.413096 -0.438563 5 1 0 0.807038 0.961623 -1.395388 6 6 0 0.612772 0.478757 0.747517 7 1 0 0.602583 1.058677 1.664029 8 1 0 1.515695 -0.123234 0.742721 9 6 0 -0.612772 -0.478757 0.747517 10 1 0 -1.515695 0.123234 0.742721 11 1 0 -0.602583 -1.058677 1.664029 12 6 0 -0.612772 -1.413096 -0.438563 13 1 0 -0.807038 -0.961623 -1.395388 14 6 0 -0.384661 -2.707575 -0.366149 15 1 0 -0.193563 -3.198279 0.570790 16 1 0 -0.382523 -3.332405 -1.238985 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9375637 1.6561982 1.5526059 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77537 -0.73717 -0.65879 -0.64043 -0.61205 Alpha occ. eigenvalues -- -0.56500 -0.55838 -0.53463 -0.50902 -0.47432 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18513 0.18928 0.28326 0.29463 0.31106 Alpha virt. eigenvalues -- 0.32002 0.33534 0.34623 0.36225 0.37544 Alpha virt. eigenvalues -- 0.38047 0.39770 0.45088 0.49785 0.52813 Alpha virt. eigenvalues -- 0.58397 0.61658 0.85083 0.89120 0.94309 Alpha virt. eigenvalues -- 0.94646 0.98748 1.01039 1.02238 1.03408 Alpha virt. eigenvalues -- 1.09212 1.09387 1.11380 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20941 1.28291 1.30803 1.33160 Alpha virt. eigenvalues -- 1.34871 1.37780 1.39425 1.41406 1.43201 Alpha virt. eigenvalues -- 1.43666 1.45671 1.63142 1.64851 1.67804 Alpha virt. eigenvalues -- 1.72743 1.76913 1.99122 2.09023 2.35746 Alpha virt. eigenvalues -- 2.49757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196568 0.396480 0.399737 0.541306 -0.041783 -0.081039 2 H 0.396480 0.466171 -0.021699 -0.051302 -0.001997 0.002588 3 H 0.399737 -0.021699 0.469896 -0.054859 0.002279 -0.001878 4 C 0.541306 -0.051302 -0.054859 5.292884 0.398318 0.269587 5 H -0.041783 -0.001997 0.002279 0.398318 0.454045 -0.038309 6 C -0.081039 0.002588 -0.001878 0.269587 -0.038309 5.452905 7 H 0.001128 0.000060 0.002309 -0.050733 0.002159 0.391614 8 H 0.001477 -0.000060 0.000056 -0.046028 -0.000703 0.382231 9 C 0.000616 -0.000067 0.000052 -0.089695 -0.000598 0.249665 10 H 0.001359 -0.000012 0.000085 -0.000137 0.000241 -0.048029 11 H -0.000035 0.000001 -0.000002 0.003776 -0.000032 -0.039398 12 C 0.000114 0.000002 0.000000 0.000243 0.001726 -0.089695 13 H 0.000110 -0.000002 0.000000 0.001726 0.000275 -0.000598 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000616 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 7 8 9 10 11 12 1 C 0.001128 0.001477 0.000616 0.001359 -0.000035 0.000114 2 H 0.000060 -0.000060 -0.000067 -0.000012 0.000001 0.000002 3 H 0.002309 0.000056 0.000052 0.000085 -0.000002 0.000000 4 C -0.050733 -0.046028 -0.089695 -0.000137 0.003776 0.000243 5 H 0.002159 -0.000703 -0.000598 0.000241 -0.000032 0.001726 6 C 0.391614 0.382231 0.249665 -0.048029 -0.039398 -0.089695 7 H 0.496411 -0.022056 -0.039398 -0.000592 -0.002239 0.003776 8 H -0.022056 0.503038 -0.048029 0.003402 -0.000592 -0.000137 9 C -0.039398 -0.048029 5.452905 0.382231 0.391614 0.269587 10 H -0.000592 0.003402 0.382231 0.503038 -0.022056 -0.046028 11 H -0.002239 -0.000592 0.391614 -0.022056 0.496411 -0.050733 12 C 0.003776 -0.000137 0.269587 -0.046028 -0.050733 5.292884 13 H -0.000032 0.000241 -0.038309 -0.000703 0.002159 0.398318 14 C -0.000035 0.001359 -0.081039 0.001477 0.001128 0.541306 15 H -0.000002 0.000085 -0.001878 0.000056 0.002309 -0.054859 16 H 0.000001 -0.000012 0.002588 -0.000060 0.000060 -0.051302 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H -0.000002 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.001726 0.000114 0.000000 0.000002 5 H 0.000275 0.000110 0.000000 -0.000002 6 C -0.000598 0.000616 0.000052 -0.000067 7 H -0.000032 -0.000035 -0.000002 0.000001 8 H 0.000241 0.001359 0.000085 -0.000012 9 C -0.038309 -0.081039 -0.001878 0.002588 10 H -0.000703 0.001477 0.000056 -0.000060 11 H 0.002159 0.001128 0.002309 0.000060 12 C 0.398318 0.541306 -0.054859 -0.051302 13 H 0.454045 -0.041783 0.002279 -0.001997 14 C -0.041783 5.196568 0.399737 0.396480 15 H 0.002279 0.399737 0.469896 -0.021699 16 H -0.001997 0.396480 -0.021699 0.466171 Mulliken atomic charges: 1 1 C -0.416039 2 H 0.209838 3 H 0.204024 4 C -0.215202 5 H 0.224270 6 C -0.450246 7 H 0.217628 8 H 0.225727 9 C -0.450246 10 H 0.225727 11 H 0.217628 12 C -0.215202 13 H 0.224270 14 C -0.416039 15 H 0.204024 16 H 0.209838 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002178 4 C 0.009069 6 C -0.006890 9 C -0.006890 12 C 0.009069 14 C -0.002178 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3050 YY= -38.0576 ZZ= -36.5660 XY= -1.4281 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3288 YY= 0.9186 ZZ= 2.4102 XY= -1.4281 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6787 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9027 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1009 XYZ= -1.0542 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.3951 YYYY= -798.2058 ZZZZ= -147.2807 XXXY= -97.8146 XXXZ= 0.0000 YYYX= -93.9391 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.0440 XXZZ= -48.5912 YYZZ= -150.4912 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -25.2791 N-N= 2.164644165007D+02 E-N=-9.711158489134D+02 KE= 2.312814300523D+02 Symmetry A KE= 1.167041681144D+02 Symmetry B KE= 1.145772619380D+02 1|1|UNPC-CH-LAPTOP-20|FOpt|RHF|3-21G|C6H10|GGZ07|16-Feb-2010|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.1111766299,0. 0350748399,-0.0066672699|H,-0.2731225933,-0.5723370761,0.7905944205|H, 0.5958489052,-0.4869971793,-0.811463197|C,-0.0010830827,1.3466638495,0 .0026417969|H,-0.487106483,1.8313836788,0.8308389379|C,0.5022716771,2. 2541957074,-1.0940771665|H,1.1359474286,1.6884913861,-1.7684943288|H,1 .0986910749,3.053647802,-0.6664718756|C,-0.6556005146,2.8927810055,-1. 9128164449|H,-1.2575571149,2.0933289108,-2.3325909489|H,-0.2309791668, 3.4584853271,-2.7350573934|C,-1.5218121496,3.8003128629,-1.0726760381| H,-2.1406361022,3.3155930333,-0.3383830684|C,-1.5504553817,5.111901872 6,-1.1816185321|H,-0.9532439302,5.6339738921,-1.9068372443|H,-2.174021 171,5.7193137883,-0.5535438528||Version=IA32W-G09RevA.02|State=1-A|HF= -231.6915303|RMSD=6.193e-009|RMSF=6.935e-006|Dipole=0.0290875,0.,-0.04 11359|Quadrupole=-1.2605711,0.9948851,0.265686,0.1732848,-2.1584535,0. 1225308|PG=C02 [X(C6H10)]||@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 16 14:23:24 2010.