Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4964. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=H:\3rdyearphylab\MAM_APP_1.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- app1 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95624 -0.21895 0.14653 C 1.8702 0.45418 -0.16909 H 2.97488 -1.29341 0.15382 H 3.87296 0.27455 0.40775 H 1.89026 1.53091 -0.16536 C 0.54387 -0.16975 -0.5274 C -0.54387 0.16975 0.5274 H 0.64951 -1.24674 -0.60256 H 0.21005 0.19759 -1.49283 H -0.21005 -0.19759 1.49283 H -0.64951 1.24674 0.60256 C -1.8702 -0.45418 0.16909 C -2.20583 -1.46971 0.93606 H -2.26932 0.0897 -0.67036 H -1.49718 -2.22459 1.2191 H -3.20413 -1.58709 1.31616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,3) 1.0746 estimate D2E/DX2 ! ! R3 R(1,4) 1.0734 estimate D2E/DX2 ! ! R4 R(2,5) 1.0769 estimate D2E/DX2 ! ! R5 R(2,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.5528 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.0856 estimate D2E/DX2 ! ! R9 R(7,10) 1.0856 estimate D2E/DX2 ! ! R10 R(7,11) 1.0848 estimate D2E/DX2 ! ! R11 R(7,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.8227 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8675 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.3095 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.6796 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.8058 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.5066 estimate D2E/DX2 ! ! A7 A(2,6,7) 111.3488 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.9611 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.9726 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4122 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3445 estimate D2E/DX2 ! ! A12 A(8,6,9) 107.715 estimate D2E/DX2 ! ! A13 A(6,7,10) 108.3445 estimate D2E/DX2 ! ! A14 A(6,7,11) 109.4122 estimate D2E/DX2 ! ! A15 A(6,7,12) 111.3488 estimate D2E/DX2 ! ! A16 A(10,7,11) 107.715 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.9726 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.9611 estimate D2E/DX2 ! ! A19 A(7,12,13) 113.88 estimate D2E/DX2 ! ! A20 A(7,12,14) 107.58 estimate D2E/DX2 ! ! A21 A(13,12,14) 138.54 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8675 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8227 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3095 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9897 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 1.0921 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.1899 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.1081 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 114.6688 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -6.7722 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -125.2257 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -64.2899 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 174.2691 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 55.8156 estimate D2E/DX2 ! ! D11 D(2,6,7,10) -58.9374 estimate D2E/DX2 ! ! D12 D(2,6,7,11) 58.2398 estimate D2E/DX2 ! ! D13 D(2,6,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 62.8228 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 180.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -58.2398 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -62.8228 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 58.9374 estimate D2E/DX2 ! ! D20 D(6,7,12,13) 107.6647 estimate D2E/DX2 ! ! D21 D(6,7,12,14) -72.3353 estimate D2E/DX2 ! ! D22 D(10,7,12,13) -12.4408 estimate D2E/DX2 ! ! D23 D(10,7,12,14) 167.5592 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -130.8943 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 49.1057 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -43.2254 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 136.5744 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 136.7746 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -43.4256 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956243 -0.218949 0.146530 2 6 0 1.870200 0.454176 -0.169087 3 1 0 2.974881 -1.293409 0.153823 4 1 0 3.872959 0.274552 0.407748 5 1 0 1.890260 1.530906 -0.165356 6 6 0 0.543872 -0.169748 -0.527397 7 6 0 -0.543872 0.169748 0.527397 8 1 0 0.649511 -1.246742 -0.602559 9 1 0 0.210047 0.197586 -1.492832 10 1 0 -0.210047 -0.197586 1.492832 11 1 0 -0.649511 1.246742 0.602559 12 6 0 -1.870200 -0.454176 0.169087 13 6 0 -2.205825 -1.469706 0.936065 14 1 0 -2.269316 0.089698 -0.670360 15 1 0 -1.497175 -2.224593 1.219098 16 1 0 -3.204130 -1.587092 1.316160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 H 1.074646 2.092521 0.000000 4 H 1.073381 2.091900 1.824698 0.000000 5 H 2.072579 1.076923 3.042209 2.416189 0.000000 6 C 2.505221 1.508911 2.763418 3.486362 2.199104 7 C 3.542167 2.528583 3.829100 4.419694 2.873614 8 H 2.634104 2.138013 2.445739 3.704817 3.073424 9 H 3.225306 2.138749 3.546667 4.127354 2.522509 10 H 3.440694 2.741203 3.624574 4.251030 3.185681 11 H 3.918887 2.751825 4.448589 4.629885 2.668498 12 C 4.832224 3.863943 4.917251 5.794125 4.265379 13 C 5.369796 4.640761 5.242394 6.346115 5.195644 14 H 5.298022 4.185656 5.485788 6.238913 4.431048 15 H 5.000595 4.521292 4.690544 5.978491 5.243587 16 H 6.417947 5.667588 6.294240 7.374017 6.153829 6 7 8 9 10 6 C 0.000000 7 C 1.552751 0.000000 8 H 1.084770 2.169656 0.000000 9 H 1.085559 2.156500 1.752655 0.000000 10 H 2.156500 1.085559 2.496043 3.040860 0.000000 11 H 2.169656 1.084770 3.058959 2.496043 1.752655 12 C 2.528583 1.508911 2.751825 2.741203 2.138749 13 C 3.375270 2.370002 3.251157 3.809966 2.431339 14 H 2.828742 2.101948 3.210954 2.614449 3.000420 15 H 3.382086 2.668353 2.980418 4.016979 2.416689 16 H 4.410792 3.284145 4.318318 4.767821 3.305522 11 12 13 14 15 11 H 0.000000 12 C 2.138013 0.000000 13 C 3.148401 1.316131 0.000000 14 H 2.362804 1.076923 2.239726 0.000000 15 H 3.626131 2.091900 1.073381 3.085806 0.000000 16 H 3.881484 2.092521 1.074646 2.762565 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.745819 0.645250 -0.056217 2 6 0 1.886526 -0.351259 -0.084232 3 1 0 2.531720 1.563790 0.458865 4 1 0 3.700194 0.584456 -0.543679 5 1 0 2.136921 -1.256640 -0.610874 6 6 0 0.522277 -0.330508 0.560135 7 6 0 -0.606431 -0.408043 -0.503369 8 1 0 0.403477 0.574262 1.146653 9 1 0 0.416871 -1.176238 1.232495 10 1 0 -0.501024 0.437687 -1.175729 11 1 0 -0.487630 -1.312812 -1.089887 12 6 0 -1.970679 -0.387291 0.140998 13 6 0 -2.623015 0.743108 -0.028871 14 1 0 -2.119219 -1.340866 0.618906 15 1 0 -2.141232 1.696611 0.075357 16 1 0 -3.667061 0.762207 -0.282775 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0962125 1.5203998 1.4439496 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0766259025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722616. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634667072 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0012 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17544 -11.16985 -11.16385 -11.16225 -11.16110 Alpha occ. eigenvalues -- -11.15473 -1.10232 -1.05519 -0.97012 -0.86331 Alpha occ. eigenvalues -- -0.76223 -0.75558 -0.66161 -0.63367 -0.60789 Alpha occ. eigenvalues -- -0.58234 -0.56162 -0.52158 -0.50530 -0.48165 Alpha occ. eigenvalues -- -0.46676 -0.36677 -0.31409 Alpha virt. eigenvalues -- 0.14505 0.19306 0.27989 0.29290 0.31229 Alpha virt. eigenvalues -- 0.31306 0.34146 0.35399 0.36627 0.37244 Alpha virt. eigenvalues -- 0.38605 0.40118 0.43474 0.49253 0.52825 Alpha virt. eigenvalues -- 0.57211 0.60818 0.87251 0.89771 0.93231 Alpha virt. eigenvalues -- 0.97425 0.99097 1.00793 1.01750 1.02940 Alpha virt. eigenvalues -- 1.08488 1.10036 1.12118 1.12196 1.13244 Alpha virt. eigenvalues -- 1.17308 1.18762 1.28326 1.30741 1.34065 Alpha virt. eigenvalues -- 1.35528 1.38079 1.38937 1.41266 1.41986 Alpha virt. eigenvalues -- 1.44328 1.46451 1.49301 1.62892 1.71880 Alpha virt. eigenvalues -- 1.75337 1.82628 2.01996 2.13254 2.22118 Alpha virt. eigenvalues -- 2.54393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195587 0.545934 0.400037 0.396404 -0.041022 -0.079441 2 C 0.545934 5.278901 -0.054959 -0.051436 0.397907 0.261181 3 H 0.400037 -0.054959 0.471076 -0.021900 0.002346 -0.001965 4 H 0.396404 -0.051436 -0.021900 0.468350 -0.002182 0.002627 5 H -0.041022 0.397907 0.002346 -0.002182 0.463114 -0.040199 6 C -0.079441 0.261181 -0.001965 0.002627 -0.040199 5.499927 7 C 0.000517 -0.080577 0.000056 -0.000069 -0.000096 0.197375 8 H 0.001949 -0.050060 0.002301 0.000052 0.002187 0.394940 9 H 0.000988 -0.047126 0.000060 -0.000063 -0.000484 0.384748 10 H 0.000942 0.000215 0.000064 -0.000012 0.000206 -0.043377 11 H 0.000179 0.000234 0.000004 0.000000 0.001402 -0.045004 12 C -0.000040 0.005104 -0.000002 0.000001 -0.000058 -0.092047 13 C 0.000000 -0.000241 0.000000 0.000000 0.000000 0.006934 14 H 0.000001 -0.000253 0.000000 0.000000 0.000003 0.005504 15 H 0.000000 -0.000055 0.000001 0.000000 0.000000 0.001562 16 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000141 7 8 9 10 11 12 1 C 0.000517 0.001949 0.000988 0.000942 0.000179 -0.000040 2 C -0.080577 -0.050060 -0.047126 0.000215 0.000234 0.005104 3 H 0.000056 0.002301 0.000060 0.000064 0.000004 -0.000002 4 H -0.000069 0.000052 -0.000063 -0.000012 0.000000 0.000001 5 H -0.000096 0.002187 -0.000484 0.000206 0.001402 -0.000058 6 C 0.197375 0.394940 0.384748 -0.043377 -0.045004 -0.092047 7 C 5.578031 -0.040938 -0.049948 0.393569 0.390320 0.261172 8 H -0.040938 0.492957 -0.023410 -0.001232 0.002778 -0.002672 9 H -0.049948 -0.023410 0.518908 0.003186 -0.001271 0.000210 10 H 0.393569 -0.001232 0.003186 0.484930 -0.024300 -0.046672 11 H 0.390320 0.002778 -0.001271 -0.024300 0.496136 -0.041095 12 C 0.261172 -0.002672 0.000210 -0.046672 -0.041095 5.364543 13 C -0.139205 0.000913 0.000185 0.000324 0.001292 0.535953 14 H -0.063683 0.000106 0.001376 0.002377 -0.002408 0.381878 15 H -0.009379 0.000472 -0.000006 0.001029 0.000083 -0.062899 16 H 0.005746 -0.000002 -0.000001 0.000095 -0.000092 -0.059158 13 14 15 16 1 C 0.000000 0.000001 0.000000 0.000000 2 C -0.000241 -0.000253 -0.000055 0.000002 3 H 0.000000 0.000000 0.000001 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000003 0.000000 0.000000 6 C 0.006934 0.005504 0.001562 -0.000141 7 C -0.139205 -0.063683 -0.009379 0.005746 8 H 0.000913 0.000106 0.000472 -0.000002 9 H 0.000185 0.001376 -0.000006 -0.000001 10 H 0.000324 0.002377 0.001029 0.000095 11 H 0.001292 -0.002408 0.000083 -0.000092 12 C 0.535953 0.381878 -0.062899 -0.059158 13 C 5.236490 -0.013427 0.400566 0.383690 14 H -0.013427 0.448329 0.002187 -0.002629 15 H 0.400566 0.002187 0.475918 -0.028103 16 H 0.383690 -0.002629 -0.028103 0.490530 Mulliken charges: 1 1 C -0.422035 2 C -0.204772 3 H 0.202883 4 H 0.208226 5 H 0.216875 6 C -0.452623 7 C -0.442892 8 H 0.219659 9 H 0.212647 10 H 0.228655 11 H 0.221742 12 C -0.244218 13 C -0.413473 14 H 0.240637 15 H 0.218625 16 H 0.210064 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010926 2 C 0.012103 6 C -0.020317 7 C 0.007505 12 C -0.003581 13 C 0.015216 Electronic spatial extent (au): = 858.0002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0886 Y= -0.2996 Z= -0.1079 Tot= 0.3305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3610 YY= -36.2861 ZZ= -41.1893 XY= 0.2691 XZ= -0.7386 YZ= 0.4943 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0822 YY= 2.9927 ZZ= -1.9105 XY= 0.2691 XZ= -0.7386 YZ= 0.4943 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3895 YYY= 0.1932 ZZZ= -0.1603 XYY= -0.7189 XXY= 3.0564 XXZ= -7.1608 XZZ= 0.8693 YZZ= -1.4920 YYZ= 1.4186 XYZ= 3.7348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -941.1103 YYYY= -133.7189 ZZZZ= -92.6340 XXXY= 3.2720 XXXZ= -10.2869 YYYX= -0.1119 YYYZ= 2.7417 ZZZX= 0.0663 ZZZY= 0.3136 XXYY= -176.7938 XXZZ= -190.0836 YYZZ= -36.8622 XXYZ= -0.8298 YYXZ= -1.2430 ZZXY= 1.2798 N-N= 2.150766259025D+02 E-N=-9.683875887765D+02 KE= 2.313635064961D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412942 0.000290821 0.000246114 2 6 0.000694217 -0.000441319 -0.002692700 3 1 0.000017987 -0.000041454 -0.000197198 4 1 0.000010057 -0.000055837 0.000389904 5 1 0.000093733 0.000263962 0.000151030 6 6 0.006242693 0.006119551 0.001319227 7 6 0.035053488 -0.018470714 -0.019087326 8 1 -0.001039265 0.000662845 0.000948129 9 1 0.000725233 0.000123367 -0.001803912 10 1 -0.000800425 0.003160218 -0.002616700 11 1 -0.004040567 -0.000009902 -0.000479230 12 6 0.041364637 0.023281938 0.008173792 13 6 -0.043630826 -0.008568660 -0.004603546 14 1 -0.035335951 -0.000977900 0.018156327 15 1 0.009849428 0.017149620 0.025886435 16 1 -0.009617382 -0.022486536 -0.023790345 ------------------------------------------------------------------- Cartesian Forces: Max 0.043630826 RMS 0.014565890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049526730 RMS 0.011554348 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.02128 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12676 0.12676 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27419 0.31460 0.31460 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36369 Eigenvalues --- 0.36369 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62905 0.62905 RFO step: Lambda=-5.90872644D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11537202 RMS(Int)= 0.03101835 Iteration 2 RMS(Cart)= 0.04034152 RMS(Int)= 0.00329587 Iteration 3 RMS(Cart)= 0.00254507 RMS(Int)= 0.00223843 Iteration 4 RMS(Cart)= 0.00000764 RMS(Int)= 0.00223842 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00223842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48713 0.00037 0.00000 0.00054 0.00054 2.48766 R2 2.03079 0.00004 0.00000 0.00009 0.00009 2.03088 R3 2.02840 0.00008 0.00000 0.00018 0.00018 2.02858 R4 2.03509 0.00027 0.00000 0.00063 0.00063 2.03572 R5 2.85143 0.00059 0.00000 0.00157 0.00157 2.85300 R6 2.93427 0.00461 0.00000 0.01385 0.01385 2.94812 R7 2.04992 -0.00082 0.00000 -0.00200 -0.00200 2.04792 R8 2.05141 0.00142 0.00000 0.00345 0.00345 2.05486 R9 2.05141 -0.00364 0.00000 -0.00883 -0.00883 2.04258 R10 2.04992 0.00035 0.00000 0.00085 0.00085 2.05077 R11 2.85143 0.02372 0.00000 0.06347 0.06347 2.91490 R12 2.48713 0.02034 0.00000 0.02955 0.02955 2.51668 R13 2.03509 -0.00155 0.00000 -0.00367 -0.00367 2.03142 R14 2.02840 0.00127 0.00000 0.00297 0.00297 2.03136 R15 2.03079 0.00298 0.00000 0.00699 0.00699 2.03778 A1 2.12621 -0.00012 0.00000 -0.00056 -0.00056 2.12565 A2 2.12699 0.00017 0.00000 0.00077 0.00077 2.12776 A3 2.02998 -0.00004 0.00000 -0.00020 -0.00020 2.02978 A4 2.08880 -0.00035 0.00000 -0.00140 -0.00140 2.08740 A5 2.17827 0.00045 0.00000 0.00159 0.00159 2.17986 A6 2.01597 -0.00010 0.00000 -0.00025 -0.00025 2.01572 A7 1.94340 0.00336 0.00000 0.01258 0.01258 1.95599 A8 1.91918 0.00000 0.00000 0.00150 0.00153 1.92072 A9 1.91938 -0.00202 0.00000 -0.00822 -0.00827 1.91111 A10 1.90960 -0.00242 0.00000 -0.01150 -0.01149 1.89811 A11 1.89097 0.00054 0.00000 0.00545 0.00546 1.89643 A12 1.87998 0.00045 0.00000 -0.00023 -0.00023 1.87975 A13 1.89097 -0.00240 0.00000 0.00331 0.00263 1.89360 A14 1.90960 -0.00297 0.00000 -0.01299 -0.01238 1.89722 A15 1.94340 0.01373 0.00000 0.05165 0.05143 1.99484 A16 1.87998 0.00151 0.00000 -0.00288 -0.00304 1.87695 A17 1.91938 -0.00220 0.00000 0.00312 0.00222 1.92160 A18 1.91918 -0.00798 0.00000 -0.04334 -0.04310 1.87608 A19 1.98758 0.04009 0.00000 0.14364 0.14178 2.12936 A20 1.87763 0.00944 0.00000 0.06275 0.06029 1.93792 A21 2.41798 -0.04953 0.00000 -0.20639 -0.20710 2.21088 A22 2.12699 -0.00560 0.00000 -0.02553 -0.02555 2.10144 A23 2.12621 0.00802 0.00000 0.03662 0.03660 2.16281 A24 2.02998 -0.00242 0.00000 -0.01105 -0.01107 2.01891 D1 -3.14141 0.00002 0.00000 -0.00007 -0.00007 -3.14148 D2 0.01906 0.00031 0.00000 0.00375 0.00375 0.02281 D3 -0.00331 0.00018 0.00000 0.00160 0.00160 -0.00171 D4 -3.12603 0.00047 0.00000 0.00543 0.00543 -3.12060 D5 2.00135 -0.00092 0.00000 -0.00673 -0.00670 1.99464 D6 -0.11820 -0.00010 0.00000 -0.00160 -0.00161 -0.11980 D7 -2.18560 0.00059 0.00000 0.00279 0.00277 -2.18283 D8 -1.12207 -0.00063 0.00000 -0.00304 -0.00301 -1.12508 D9 3.04157 0.00018 0.00000 0.00210 0.00209 3.04366 D10 0.97417 0.00087 0.00000 0.00649 0.00647 0.98063 D11 -1.02865 0.00141 0.00000 0.01213 0.01233 -1.01632 D12 1.01648 0.00021 0.00000 0.00337 0.00339 1.01986 D13 3.14159 -0.00284 0.00000 -0.02607 -0.02620 3.11540 D14 1.09646 0.00198 0.00000 0.01449 0.01464 1.11111 D15 -3.14159 0.00078 0.00000 0.00572 0.00570 -3.13590 D16 -1.01648 -0.00227 0.00000 -0.02372 -0.02389 -1.04036 D17 3.14159 0.00148 0.00000 0.01093 0.01108 -3.13052 D18 -1.09646 0.00028 0.00000 0.00216 0.00213 -1.09434 D19 1.02865 -0.00277 0.00000 -0.02728 -0.02745 1.00120 D20 1.87910 -0.00105 0.00000 -0.01149 -0.01619 1.86291 D21 -1.26249 0.00624 0.00000 0.07929 0.08472 -1.17777 D22 -0.21713 -0.00547 0.00000 -0.05112 -0.05623 -0.27337 D23 2.92446 0.00182 0.00000 0.03966 0.04468 2.96914 D24 -2.28454 -0.00111 0.00000 -0.02304 -0.02843 -2.31297 D25 0.85706 0.00619 0.00000 0.06774 0.07249 0.92954 D26 -0.75442 0.03325 0.00000 0.37284 0.36624 -0.38819 D27 2.38367 0.03424 0.00000 0.38369 0.37709 2.76076 D28 2.38717 0.02275 0.00000 0.24213 0.24873 2.63589 D29 -0.75792 0.02374 0.00000 0.25298 0.25958 -0.49834 Item Value Threshold Converged? Maximum Force 0.049527 0.000450 NO RMS Force 0.011554 0.000300 NO Maximum Displacement 0.562921 0.001800 NO RMS Displacement 0.135141 0.001200 NO Predicted change in Energy=-4.454507D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.022205 -0.186821 0.093039 2 6 0 1.921270 0.473937 -0.197293 3 1 0 3.052257 -1.261065 0.101346 4 1 0 3.939550 0.316486 0.332860 5 1 0 1.931007 1.551147 -0.195223 6 6 0 0.590774 -0.163223 -0.518433 7 6 0 -0.487695 0.154776 0.563058 8 1 0 0.702313 -1.238556 -0.593618 9 1 0 0.236854 0.200517 -1.480119 10 1 0 -0.128421 -0.197735 1.519599 11 1 0 -0.602887 1.231558 0.633556 12 6 0 -1.878897 -0.441907 0.266699 13 6 0 -2.357992 -1.484913 0.942136 14 1 0 -2.324765 0.026665 -0.591922 15 1 0 -1.690488 -2.157437 1.449748 16 1 0 -3.407189 -1.722022 1.018275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316416 0.000000 3 H 1.074697 2.092498 0.000000 4 H 1.073477 2.092679 1.824707 0.000000 5 H 2.072279 1.077256 3.041988 2.416092 0.000000 6 C 2.507252 1.509743 2.765553 3.488427 2.199944 7 C 3.557669 2.546196 3.840449 4.436174 2.893953 8 H 2.638095 2.139056 2.450657 3.708938 3.074224 9 H 3.222272 2.134867 3.544538 4.124354 2.518990 10 H 3.458560 2.756828 3.641268 4.268625 3.200071 11 H 3.930044 2.763272 4.456063 4.643437 2.685076 12 C 4.910808 3.936411 5.001465 5.868037 4.324466 13 C 5.599333 4.842259 5.479766 6.578395 5.376501 14 H 5.394890 4.287727 5.572364 6.338837 4.537953 15 H 5.285212 4.762528 5.011517 6.250205 5.438267 16 H 6.674579 5.890018 6.540465 7.655055 6.378287 6 7 8 9 10 6 C 0.000000 7 C 1.560077 0.000000 8 H 1.083713 2.166885 0.000000 9 H 1.087385 2.168326 1.753131 0.000000 10 H 2.161483 1.080885 2.497822 3.048006 0.000000 11 H 2.167330 1.085218 3.051387 2.497165 1.747303 12 C 2.606410 1.542499 2.835038 2.817887 2.166459 13 C 3.546173 2.516006 3.432885 3.929532 2.638423 14 H 2.922640 2.173757 3.280852 2.716802 3.054964 15 H 3.613140 2.753045 3.277984 4.225957 2.507062 16 H 4.557963 3.500433 4.440714 4.818421 3.650355 11 12 13 14 15 11 H 0.000000 12 C 2.136181 0.000000 13 C 3.248819 1.331769 0.000000 14 H 2.432782 1.074982 2.153904 0.000000 15 H 3.651620 2.092402 1.074951 3.056309 0.000000 16 H 4.090935 2.130548 1.078347 2.611949 1.822859 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.810501 0.640272 -0.055959 2 6 0 1.941743 -0.348742 -0.063770 3 1 0 2.599972 1.574948 0.430900 4 1 0 3.768377 0.557935 -0.533501 5 1 0 2.189640 -1.270792 -0.562621 6 6 0 0.568926 -0.297443 0.562383 7 6 0 -0.565712 -0.387828 -0.504514 8 1 0 0.449488 0.623579 1.120852 9 1 0 0.457084 -1.124003 1.260018 10 1 0 -0.445431 0.428274 -1.202957 11 1 0 -0.448747 -1.313116 -1.059365 12 6 0 -1.991825 -0.376754 0.083178 13 6 0 -2.788517 0.685662 -0.017640 14 1 0 -2.184847 -1.273063 0.644390 15 1 0 -2.373195 1.663499 -0.181533 16 1 0 -3.863040 0.641740 0.061745 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7051408 1.4248083 1.3642873 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1474082224 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.008916 0.000267 -0.005305 Ang= 1.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722448. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674617077 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000499689 -0.000314921 -0.000130265 2 6 -0.001427561 0.001173378 0.001516201 3 1 -0.000027343 0.000015495 0.000096388 4 1 -0.000099925 0.000067899 -0.000287109 5 1 0.000048768 -0.000070687 0.000033642 6 6 -0.004514592 -0.000747125 -0.001000651 7 6 0.001083236 -0.012067889 -0.008377293 8 1 -0.000038942 -0.000059856 -0.000168316 9 1 0.000132205 -0.000505892 -0.000072176 10 1 -0.000689419 -0.000909560 0.001303799 11 1 -0.000718972 0.000626612 0.000618521 12 6 0.026348969 -0.009013798 0.004115802 13 6 -0.002299108 0.012342151 -0.010635404 14 1 -0.019867734 0.006013463 0.012858375 15 1 -0.001228986 0.010763032 0.016655032 16 1 0.003799093 -0.007312302 -0.016526548 ------------------------------------------------------------------- Cartesian Forces: Max 0.026348969 RMS 0.007423094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018596137 RMS 0.005369667 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= -4.00D-02 DEPred=-4.45D-02 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 7.11D-01 DXNew= 5.0454D-01 2.1340D+00 Trust test= 8.97D-01 RLast= 7.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00648 0.00649 0.01715 0.01883 Eigenvalues --- 0.03147 0.03198 0.03198 0.03607 0.04095 Eigenvalues --- 0.04148 0.05406 0.05443 0.09201 0.09566 Eigenvalues --- 0.12753 0.13000 0.14330 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16295 0.21498 0.21985 Eigenvalues --- 0.22001 0.23326 0.27572 0.31459 0.33894 Eigenvalues --- 0.35331 0.35396 0.35423 0.35446 0.36369 Eigenvalues --- 0.36377 0.36649 0.36804 0.36805 0.36849 Eigenvalues --- 0.62905 0.66175 RFO step: Lambda=-2.39357095D-02 EMin= 2.30008851D-03 Quartic linear search produced a step of 0.71080. Iteration 1 RMS(Cart)= 0.07372511 RMS(Int)= 0.06156231 Iteration 2 RMS(Cart)= 0.05781994 RMS(Int)= 0.01487902 Iteration 3 RMS(Cart)= 0.01673873 RMS(Int)= 0.00076412 Iteration 4 RMS(Cart)= 0.00050363 RMS(Int)= 0.00053944 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00053944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48766 -0.00048 0.00038 -0.00145 -0.00107 2.48660 R2 2.03088 -0.00002 0.00007 -0.00012 -0.00005 2.03083 R3 2.02858 -0.00012 0.00013 -0.00057 -0.00045 2.02813 R4 2.03572 -0.00007 0.00045 -0.00064 -0.00019 2.03553 R5 2.85300 -0.00114 0.00112 -0.00619 -0.00507 2.84793 R6 2.94812 -0.00434 0.00984 -0.03086 -0.02102 2.92710 R7 2.04792 0.00007 -0.00142 0.00140 -0.00002 2.04791 R8 2.05486 -0.00015 0.00245 -0.00256 -0.00011 2.05475 R9 2.04258 0.00122 -0.00628 0.01007 0.00379 2.04637 R10 2.05077 0.00074 0.00060 0.00260 0.00320 2.05396 R11 2.91490 -0.01228 0.04512 -0.09309 -0.04798 2.86692 R12 2.51668 -0.01779 0.02100 -0.05910 -0.03810 2.47858 R13 2.03142 0.00059 -0.00261 0.00446 0.00186 2.03328 R14 2.03136 0.00037 0.00211 -0.00019 0.00192 2.03328 R15 2.03778 -0.00326 0.00497 -0.01705 -0.01208 2.02570 A1 2.12565 0.00009 -0.00040 0.00113 0.00073 2.12637 A2 2.12776 -0.00019 0.00055 -0.00207 -0.00153 2.12623 A3 2.02978 0.00010 -0.00015 0.00094 0.00079 2.03057 A4 2.08740 0.00032 -0.00099 0.00278 0.00178 2.08919 A5 2.17986 -0.00075 0.00113 -0.00572 -0.00459 2.17526 A6 2.01572 0.00043 -0.00018 0.00309 0.00290 2.01862 A7 1.95599 -0.00353 0.00894 -0.03096 -0.02200 1.93398 A8 1.92072 0.00122 0.00109 0.00741 0.00853 1.92924 A9 1.91111 0.00090 -0.00588 0.00867 0.00275 1.91387 A10 1.89811 0.00100 -0.00817 0.01344 0.00529 1.90340 A11 1.89643 0.00117 0.00388 0.00364 0.00750 1.90393 A12 1.87975 -0.00066 -0.00016 -0.00115 -0.00136 1.87839 A13 1.89360 0.00277 0.00187 0.02219 0.02348 1.91708 A14 1.89722 0.00139 -0.00880 0.01656 0.00792 1.90514 A15 1.99484 -0.00509 0.03656 -0.06540 -0.02900 1.96584 A16 1.87695 -0.00072 -0.00216 0.00671 0.00422 1.88117 A17 1.92160 0.00078 0.00158 -0.00235 -0.00120 1.92040 A18 1.87608 0.00104 -0.03063 0.02618 -0.00432 1.87176 A19 2.12936 0.00398 0.10078 -0.05489 0.04404 2.17340 A20 1.93792 0.00985 0.04286 0.05403 0.09500 2.03292 A21 2.21088 -0.01368 -0.14721 0.01441 -0.13459 2.07629 A22 2.10144 0.00224 -0.01816 0.03457 0.01588 2.11732 A23 2.16281 -0.00382 0.02602 -0.05454 -0.02905 2.13376 A24 2.01891 0.00159 -0.00787 0.02038 0.01198 2.03089 D1 -3.14148 -0.00002 -0.00005 0.00048 0.00043 -3.14106 D2 0.02281 -0.00016 0.00267 -0.00815 -0.00548 0.01734 D3 -0.00171 -0.00015 0.00114 -0.00448 -0.00334 -0.00505 D4 -3.12060 -0.00029 0.00386 -0.01311 -0.00925 -3.12984 D5 1.99464 0.00008 -0.00477 0.00919 0.00442 1.99906 D6 -0.11980 0.00033 -0.00114 0.00775 0.00662 -0.11318 D7 -2.18283 -0.00013 0.00197 -0.00050 0.00146 -2.18137 D8 -1.12508 -0.00005 -0.00214 0.00088 -0.00127 -1.12634 D9 3.04366 0.00020 0.00149 -0.00056 0.00094 3.04460 D10 0.98063 -0.00027 0.00460 -0.00881 -0.00422 0.97641 D11 -1.01632 -0.00086 0.00877 -0.02806 -0.01930 -1.03561 D12 1.01986 0.00056 0.00241 0.00105 0.00355 1.02341 D13 3.11540 -0.00043 -0.01862 0.00368 -0.01499 3.10041 D14 1.11111 -0.00093 0.01041 -0.02966 -0.01928 1.09183 D15 -3.13590 0.00049 0.00405 -0.00054 0.00357 -3.13233 D16 -1.04036 -0.00051 -0.01698 0.00208 -0.01497 -1.05533 D17 -3.13052 -0.00052 0.00787 -0.02160 -0.01375 3.13892 D18 -1.09434 0.00090 0.00151 0.00751 0.00910 -1.08524 D19 1.00120 -0.00010 -0.01951 0.01014 -0.00944 0.99176 D20 1.86291 0.00141 -0.01151 0.08054 0.06855 1.93146 D21 -1.17777 0.00077 0.06022 -0.05647 0.00471 -1.17306 D22 -0.27337 0.00084 -0.03997 0.10031 0.05951 -0.21385 D23 2.96914 0.00020 0.03176 -0.03671 -0.00432 2.96482 D24 -2.31297 0.00069 -0.02021 0.07865 0.05759 -2.25538 D25 0.92954 0.00004 0.05152 -0.05836 -0.00625 0.92329 D26 -0.38819 0.01619 0.26032 0.17481 0.43403 0.04584 D27 2.76076 0.01401 0.26803 0.10501 0.37197 3.13273 D28 2.63589 0.01860 0.17679 0.33574 0.51361 -3.13368 D29 -0.49834 0.01641 0.18451 0.26594 0.45154 -0.04680 Item Value Threshold Converged? Maximum Force 0.018596 0.000450 NO RMS Force 0.005370 0.000300 NO Maximum Displacement 0.632760 0.001800 NO RMS Displacement 0.136719 0.001200 NO Predicted change in Energy=-2.007968D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.022346 -0.181552 0.053653 2 6 0 1.911979 0.478004 -0.198405 3 1 0 3.061391 -1.255277 0.031088 4 1 0 3.939821 0.323549 0.288091 5 1 0 1.911864 1.554694 -0.166739 6 6 0 0.587643 -0.165539 -0.519683 7 6 0 -0.449611 0.124640 0.593493 8 1 0 0.701918 -1.237944 -0.626010 9 1 0 0.212841 0.220864 -1.464403 10 1 0 -0.089369 -0.257965 1.540326 11 1 0 -0.572469 1.199799 0.695043 12 6 0 -1.816234 -0.456954 0.284112 13 6 0 -2.359390 -1.462342 0.927925 14 1 0 -2.346116 -0.022041 -0.545210 15 1 0 -1.866160 -1.921026 1.766994 16 1 0 -3.332558 -1.839502 0.683433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315851 0.000000 3 H 1.074671 2.092386 0.000000 4 H 1.073241 2.091094 1.824933 0.000000 5 H 2.072750 1.077155 3.042447 2.415615 0.000000 6 C 2.501350 1.507062 2.758678 3.482643 2.199394 7 C 3.526991 2.515766 3.814132 4.404537 2.863490 8 H 2.638616 2.142796 2.449325 3.709159 3.077942 9 H 3.218657 2.134465 3.539734 4.119727 2.519864 10 H 3.449465 2.751405 3.633142 4.259181 3.194485 11 H 3.904127 2.737101 4.435445 4.614562 2.653399 12 C 4.851888 3.873828 4.948996 5.808731 4.260130 13 C 5.600702 4.824744 5.498369 6.578666 5.342696 14 H 5.404116 4.301360 5.576211 6.350341 4.556285 15 H 5.464320 4.887993 5.266626 6.398021 5.485746 16 H 6.597745 5.801176 6.453639 7.597538 6.304548 6 7 8 9 10 6 C 0.000000 7 C 1.548955 0.000000 8 H 1.083705 2.160981 0.000000 9 H 1.087327 2.164033 1.752204 0.000000 10 H 2.170374 1.082891 2.505894 3.057614 0.000000 11 H 2.164617 1.086910 3.051530 2.497646 1.752987 12 C 2.551398 1.517111 2.789149 2.762949 2.144699 13 C 3.530194 2.505516 3.440447 3.895227 2.641695 14 H 2.937377 2.216956 3.282600 2.729869 3.081887 15 H 3.785733 2.751084 3.576044 4.399076 2.444204 16 H 4.429178 3.489603 4.284099 4.629057 3.708612 11 12 13 14 15 11 H 0.000000 12 C 2.112024 0.000000 13 C 3.214703 1.311609 0.000000 14 H 2.485346 1.075965 2.060284 0.000000 15 H 3.544328 2.084452 1.075967 3.030312 0.000000 16 H 4.105555 2.090487 1.071953 2.405368 1.825124 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.806154 0.628071 -0.019486 2 6 0 1.926371 -0.348618 -0.078866 3 1 0 2.606587 1.539015 0.514621 4 1 0 3.764339 0.556481 -0.497612 5 1 0 2.162591 -1.247324 -0.623651 6 6 0 0.559730 -0.310049 0.555198 7 6 0 -0.549313 -0.333214 -0.525889 8 1 0 0.446093 0.582235 1.159626 9 1 0 0.435958 -1.169215 1.210021 10 1 0 -0.439025 0.519720 -1.183910 11 1 0 -0.442553 -1.232346 -1.127171 12 6 0 -1.944616 -0.353308 0.069385 13 6 0 -2.794470 0.643690 0.005654 14 1 0 -2.224950 -1.243473 0.604846 15 1 0 -2.556254 1.548447 -0.525734 16 1 0 -3.775929 0.587024 0.432982 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1268946 1.4337576 1.3833657 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3935016798 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.015704 0.000069 -0.001205 Ang= -1.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692097608 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000502811 0.000050029 -0.000062704 2 6 0.001304721 -0.000077610 -0.000743272 3 1 -0.000022457 0.000082417 -0.000014315 4 1 0.000115163 -0.000031307 0.000238637 5 1 -0.000171017 -0.000175408 0.000042612 6 6 -0.001650853 -0.000544077 -0.000119063 7 6 -0.010364798 0.003299665 -0.000114522 8 1 0.000417915 0.000098604 0.000200637 9 1 -0.000341254 -0.000122782 0.000589456 10 1 0.001092331 -0.000754398 -0.000561338 11 1 0.003908426 0.000811116 0.000808414 12 6 0.006384354 -0.000763134 -0.005600733 13 6 -0.001688076 -0.001846505 0.008535711 14 1 0.001296117 0.002342991 -0.000615269 15 1 -0.000526754 -0.001123218 -0.001148238 16 1 -0.000256628 -0.001246384 -0.001436012 ------------------------------------------------------------------- Cartesian Forces: Max 0.010364798 RMS 0.002538493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007176559 RMS 0.001510499 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 DE= -1.75D-02 DEPred=-2.01D-02 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 9.19D-01 DXNew= 8.4853D-01 2.7573D+00 Trust test= 8.71D-01 RLast= 9.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00648 0.00649 0.01714 0.01981 Eigenvalues --- 0.03176 0.03198 0.03200 0.03648 0.04253 Eigenvalues --- 0.04306 0.05394 0.05455 0.09019 0.09456 Eigenvalues --- 0.12626 0.12831 0.14376 0.15999 0.16000 Eigenvalues --- 0.16000 0.16008 0.16295 0.21353 0.21993 Eigenvalues --- 0.22044 0.23290 0.27583 0.31469 0.33844 Eigenvalues --- 0.35331 0.35395 0.35423 0.35442 0.36369 Eigenvalues --- 0.36378 0.36649 0.36805 0.36807 0.36865 Eigenvalues --- 0.62905 0.67089 RFO step: Lambda=-1.01690910D-03 EMin= 2.30032920D-03 Quartic linear search produced a step of -0.00995. Iteration 1 RMS(Cart)= 0.02250420 RMS(Int)= 0.00049562 Iteration 2 RMS(Cart)= 0.00048088 RMS(Int)= 0.00017918 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00017917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48660 0.00048 0.00001 0.00075 0.00076 2.48736 R2 2.03083 -0.00008 0.00000 -0.00022 -0.00022 2.03061 R3 2.02813 0.00014 0.00000 0.00036 0.00037 2.02850 R4 2.03553 -0.00017 0.00000 -0.00047 -0.00047 2.03506 R5 2.84793 0.00134 0.00005 0.00417 0.00422 2.85215 R6 2.92710 0.00014 0.00021 0.00044 0.00064 2.92774 R7 2.04791 -0.00007 0.00000 -0.00021 -0.00021 2.04769 R8 2.05475 -0.00044 0.00000 -0.00121 -0.00121 2.05354 R9 2.04637 0.00014 -0.00004 0.00037 0.00034 2.04670 R10 2.05396 0.00044 -0.00003 0.00124 0.00121 2.05517 R11 2.86692 -0.00363 0.00048 -0.01140 -0.01093 2.85600 R12 2.47858 0.00718 0.00038 0.01105 0.01143 2.49002 R13 2.03328 0.00078 -0.00002 0.00212 0.00210 2.03538 R14 2.03328 -0.00066 -0.00002 -0.00173 -0.00175 2.03153 R15 2.02570 0.00100 0.00012 0.00263 0.00275 2.02844 A1 2.12637 -0.00010 -0.00001 -0.00061 -0.00062 2.12576 A2 2.12623 0.00015 0.00002 0.00095 0.00096 2.12719 A3 2.03057 -0.00005 -0.00001 -0.00032 -0.00033 2.03024 A4 2.08919 -0.00014 -0.00002 -0.00038 -0.00040 2.08878 A5 2.17526 0.00059 0.00005 0.00261 0.00265 2.17792 A6 2.01862 -0.00046 -0.00003 -0.00231 -0.00235 2.01628 A7 1.93398 0.00180 0.00022 0.00836 0.00858 1.94256 A8 1.92924 -0.00082 -0.00008 -0.00375 -0.00384 1.92540 A9 1.91387 -0.00020 -0.00003 0.00044 0.00042 1.91429 A10 1.90340 -0.00022 -0.00005 0.00020 0.00014 1.90355 A11 1.90393 -0.00099 -0.00007 -0.00607 -0.00615 1.89778 A12 1.87839 0.00038 0.00001 0.00053 0.00054 1.87893 A13 1.91708 0.00033 -0.00023 -0.01451 -0.01495 1.90213 A14 1.90514 -0.00082 -0.00008 -0.00602 -0.00595 1.89919 A15 1.96584 -0.00440 0.00029 -0.01962 -0.01942 1.94643 A16 1.88117 -0.00064 -0.00004 -0.00189 -0.00220 1.87897 A17 1.92040 0.00134 0.00001 0.00000 -0.00045 1.91996 A18 1.87176 0.00440 0.00004 0.04397 0.04401 1.91577 A19 2.17340 0.00046 -0.00044 0.00357 0.00309 2.17649 A20 2.03292 -0.00284 -0.00094 -0.01547 -0.01646 2.01645 A21 2.07629 0.00239 0.00134 0.01251 0.01381 2.09010 A22 2.11732 0.00154 -0.00016 0.01019 0.00930 2.12662 A23 2.13376 -0.00093 0.00029 -0.00470 -0.00514 2.12862 A24 2.03089 -0.00050 -0.00012 -0.00225 -0.00310 2.02780 D1 -3.14106 -0.00005 0.00000 -0.00274 -0.00275 3.13938 D2 0.01734 0.00006 0.00005 0.00343 0.00349 0.02082 D3 -0.00505 0.00012 0.00003 0.00235 0.00238 -0.00267 D4 -3.12984 0.00023 0.00009 0.00852 0.00861 -3.12123 D5 1.99906 0.00017 -0.00004 0.00227 0.00222 2.00128 D6 -0.11318 -0.00020 -0.00007 -0.00104 -0.00110 -0.11428 D7 -2.18137 -0.00004 -0.00001 0.00032 0.00031 -2.18106 D8 -1.12634 0.00027 0.00001 0.00820 0.00821 -1.11814 D9 3.04460 -0.00010 -0.00001 0.00489 0.00489 3.04949 D10 0.97641 0.00006 0.00004 0.00626 0.00630 0.98271 D11 -1.03561 -0.00002 0.00019 -0.03114 -0.03088 -1.06649 D12 1.02341 -0.00109 -0.00004 -0.04548 -0.04551 0.97790 D13 3.10041 0.00110 0.00015 -0.00676 -0.00671 3.09369 D14 1.09183 -0.00003 0.00019 -0.03031 -0.03004 1.06179 D15 -3.13233 -0.00111 -0.00004 -0.04465 -0.04467 3.10619 D16 -1.05533 0.00109 0.00015 -0.00593 -0.00587 -1.06121 D17 3.13892 -0.00027 0.00014 -0.03300 -0.03278 3.10614 D18 -1.08524 -0.00134 -0.00009 -0.04735 -0.04742 -1.13265 D19 0.99176 0.00085 0.00009 -0.00863 -0.00862 0.98314 D20 1.93146 0.00015 -0.00068 0.02377 0.02308 1.95453 D21 -1.17306 -0.00039 -0.00005 0.00400 0.00410 -1.16896 D22 -0.21385 0.00185 -0.00059 0.05633 0.05575 -0.15811 D23 2.96482 0.00130 0.00004 0.03656 0.03677 3.00159 D24 -2.25538 -0.00060 -0.00057 0.03365 0.03284 -2.22254 D25 0.92329 -0.00115 0.00006 0.01387 0.01386 0.93715 D26 0.04584 -0.00127 -0.00432 -0.02685 -0.03128 0.01456 D27 3.13273 0.00118 -0.00370 0.04655 0.04273 -3.10773 D28 -3.13368 -0.00082 -0.00511 -0.00718 -0.01216 3.13734 D29 -0.04680 0.00163 -0.00449 0.06623 0.06185 0.01505 Item Value Threshold Converged? Maximum Force 0.007177 0.000450 NO RMS Force 0.001510 0.000300 NO Maximum Displacement 0.073059 0.001800 NO RMS Displacement 0.022531 0.001200 NO Predicted change in Energy=-5.219655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.024186 -0.176480 0.041938 2 6 0 1.909778 0.478501 -0.206294 3 1 0 3.064696 -1.250194 0.029232 4 1 0 3.942268 0.331873 0.267695 5 1 0 1.907459 1.555142 -0.182431 6 6 0 0.579342 -0.168232 -0.505696 7 6 0 -0.455618 0.132135 0.607387 8 1 0 0.695561 -1.241376 -0.600706 9 1 0 0.194593 0.206517 -1.450378 10 1 0 -0.092392 -0.271581 1.544467 11 1 0 -0.542389 1.209920 0.724092 12 6 0 -1.808377 -0.457078 0.280301 13 6 0 -2.370799 -1.453137 0.934346 14 1 0 -2.314128 -0.018425 -0.563437 15 1 0 -1.894437 -1.918247 1.778421 16 1 0 -3.321845 -1.857931 0.644772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316254 0.000000 3 H 1.074553 2.092294 0.000000 4 H 1.073435 2.092171 1.824810 0.000000 5 H 2.072664 1.076907 3.042024 2.416495 0.000000 6 C 2.505441 1.509294 2.762929 3.486762 2.199639 7 C 3.538928 2.525301 3.825926 4.415505 2.869302 8 H 2.639979 2.141929 2.451469 3.710841 3.076388 9 H 3.221846 2.136254 3.542421 4.124628 2.521981 10 H 3.461169 2.763417 3.636045 4.274667 3.212241 11 H 3.886887 2.722814 4.421092 4.592538 2.634903 12 C 4.846568 3.864811 4.943573 5.804526 4.250951 13 C 5.615345 4.832766 5.514075 6.594353 5.347936 14 H 5.374854 4.268005 5.549798 6.321074 4.521401 15 H 5.499271 4.914830 5.300845 6.435251 5.510334 16 H 6.592632 5.792505 6.444854 7.596365 6.299122 6 7 8 9 10 6 C 0.000000 7 C 1.549296 0.000000 8 H 1.083592 2.161304 0.000000 9 H 1.086689 2.159330 1.751943 0.000000 10 H 2.159878 1.083069 2.482566 3.046315 0.000000 11 H 2.161009 1.087552 3.049010 2.505650 1.752244 12 C 2.530301 1.511329 2.767851 2.729011 2.139423 13 C 3.525341 2.507570 3.435664 3.875899 2.638079 14 H 2.897920 2.201717 3.248880 2.670383 3.073021 15 H 3.794644 2.765065 3.581409 4.393610 2.452266 16 H 4.404307 3.489558 4.250989 4.584423 3.708817 11 12 13 14 15 11 H 0.000000 12 C 2.139757 0.000000 13 C 3.237154 1.317659 0.000000 14 H 2.511100 1.077077 2.074841 0.000000 15 H 3.567222 2.094465 1.075039 3.044628 0.000000 16 H 4.140456 2.094233 1.073406 2.420546 1.823812 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.811775 0.623974 -0.019175 2 6 0 1.927568 -0.349776 -0.069312 3 1 0 2.611623 1.544442 0.497876 4 1 0 3.772140 0.542565 -0.491757 5 1 0 2.163294 -1.257315 -0.598968 6 6 0 0.551602 -0.296079 0.548590 7 6 0 -0.554284 -0.338809 -0.535618 8 1 0 0.437551 0.607911 1.135076 9 1 0 0.417517 -1.141981 1.217444 10 1 0 -0.446170 0.522501 -1.183302 11 1 0 -0.414366 -1.229024 -1.144478 12 6 0 -1.934345 -0.352585 0.080299 13 6 0 -2.803542 0.634101 -0.004403 14 1 0 -2.186577 -1.241033 0.634496 15 1 0 -2.585554 1.537206 -0.545320 16 1 0 -3.762097 0.589776 0.476646 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1939829 1.4316060 1.3828468 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3650409875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004793 0.000094 -0.000508 Ang= 0.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692548132 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253920 0.000011560 0.000065417 2 6 0.000017636 -0.000089836 0.000156470 3 1 0.000016465 -0.000039306 -0.000028485 4 1 -0.000025797 0.000015669 -0.000160380 5 1 0.000004112 0.000103549 -0.000056625 6 6 0.000702641 -0.000206022 -0.001262351 7 6 -0.002090712 0.000040954 0.001730906 8 1 -0.000004029 -0.000011400 0.000074636 9 1 0.000170464 0.000021897 -0.000242590 10 1 0.000468865 -0.000007228 0.000383860 11 1 -0.000229811 -0.000633714 -0.000045951 12 6 -0.000189210 -0.000262217 0.000891456 13 6 0.001869081 0.000104069 -0.001674230 14 1 0.000085782 -0.000455129 -0.000170669 15 1 -0.000129242 0.000590210 0.000031372 16 1 -0.000412328 0.000816944 0.000307162 ------------------------------------------------------------------- Cartesian Forces: Max 0.002090712 RMS 0.000634253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002372002 RMS 0.000457959 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -4.51D-04 DEPred=-5.22D-04 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 1.4270D+00 4.8644D-01 Trust test= 8.63D-01 RLast= 1.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00628 0.00648 0.01719 0.02022 Eigenvalues --- 0.03197 0.03199 0.03623 0.03683 0.04208 Eigenvalues --- 0.04586 0.05447 0.05488 0.08957 0.09126 Eigenvalues --- 0.12667 0.12860 0.14450 0.15996 0.16000 Eigenvalues --- 0.16000 0.16111 0.16233 0.20687 0.21575 Eigenvalues --- 0.22019 0.23118 0.27791 0.31471 0.33035 Eigenvalues --- 0.35333 0.35362 0.35426 0.35534 0.36367 Eigenvalues --- 0.36393 0.36650 0.36787 0.36806 0.36866 Eigenvalues --- 0.62911 0.70220 RFO step: Lambda=-7.36674757D-05 EMin= 2.30664437D-03 Quartic linear search produced a step of -0.10196. Iteration 1 RMS(Cart)= 0.01346067 RMS(Int)= 0.00008832 Iteration 2 RMS(Cart)= 0.00011817 RMS(Int)= 0.00001077 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48736 -0.00024 -0.00008 -0.00020 -0.00028 2.48708 R2 2.03061 0.00004 0.00002 0.00006 0.00008 2.03070 R3 2.02850 -0.00005 -0.00004 -0.00005 -0.00009 2.02841 R4 2.03506 0.00010 0.00005 0.00018 0.00022 2.03528 R5 2.85215 -0.00022 -0.00043 0.00015 -0.00028 2.85187 R6 2.92774 0.00150 -0.00007 0.00528 0.00521 2.93295 R7 2.04769 0.00000 0.00002 -0.00003 -0.00001 2.04768 R8 2.05354 0.00016 0.00012 0.00021 0.00033 2.05388 R9 2.04670 0.00049 -0.00003 0.00125 0.00121 2.04792 R10 2.05517 -0.00061 -0.00012 -0.00138 -0.00150 2.05367 R11 2.85600 -0.00127 0.00111 -0.00482 -0.00371 2.85229 R12 2.49002 -0.00237 -0.00117 -0.00102 -0.00219 2.48783 R13 2.03538 -0.00009 -0.00021 0.00010 -0.00011 2.03527 R14 2.03153 -0.00029 0.00018 -0.00101 -0.00083 2.03070 R15 2.02844 -0.00003 -0.00028 0.00054 0.00026 2.02870 A1 2.12576 0.00004 0.00006 0.00010 0.00016 2.12592 A2 2.12719 -0.00006 -0.00010 -0.00016 -0.00026 2.12693 A3 2.03024 0.00002 0.00003 0.00006 0.00009 2.03033 A4 2.08878 0.00010 0.00004 0.00036 0.00040 2.08918 A5 2.17792 -0.00018 -0.00027 -0.00020 -0.00048 2.17744 A6 2.01628 0.00008 0.00024 -0.00008 0.00016 2.01643 A7 1.94256 0.00012 -0.00088 0.00223 0.00135 1.94392 A8 1.92540 0.00000 0.00039 -0.00106 -0.00067 1.92473 A9 1.91429 -0.00020 -0.00004 -0.00121 -0.00126 1.91303 A10 1.90355 -0.00012 -0.00001 -0.00089 -0.00090 1.90265 A11 1.89778 0.00020 0.00063 0.00090 0.00152 1.89930 A12 1.87893 0.00001 -0.00006 -0.00001 -0.00007 1.87886 A13 1.90213 0.00014 0.00152 -0.00088 0.00067 1.90280 A14 1.89919 0.00033 0.00061 -0.00153 -0.00095 1.89824 A15 1.94643 -0.00087 0.00198 -0.00661 -0.00462 1.94180 A16 1.87897 -0.00014 0.00022 -0.00026 -0.00001 1.87896 A17 1.91996 0.00060 0.00005 0.00547 0.00557 1.92552 A18 1.91577 -0.00005 -0.00449 0.00392 -0.00057 1.91520 A19 2.17649 -0.00030 -0.00032 -0.00062 -0.00094 2.17556 A20 2.01645 0.00035 0.00168 -0.00166 0.00002 2.01648 A21 2.09010 -0.00005 -0.00141 0.00225 0.00084 2.09094 A22 2.12662 -0.00013 -0.00095 0.00057 -0.00040 2.12622 A23 2.12862 -0.00026 0.00052 -0.00184 -0.00134 2.12728 A24 2.02780 0.00040 0.00032 0.00157 0.00187 2.02966 D1 3.13938 0.00008 0.00028 0.00278 0.00306 -3.14074 D2 0.02082 -0.00002 -0.00036 -0.00104 -0.00140 0.01942 D3 -0.00267 -0.00008 -0.00024 -0.00064 -0.00088 -0.00355 D4 -3.12123 -0.00018 -0.00088 -0.00447 -0.00534 -3.12658 D5 2.00128 -0.00003 -0.00023 0.00312 0.00289 2.00417 D6 -0.11428 0.00004 0.00011 0.00347 0.00358 -0.11071 D7 -2.18106 0.00016 -0.00003 0.00487 0.00484 -2.17623 D8 -1.11814 -0.00012 -0.00084 -0.00058 -0.00141 -1.11955 D9 3.04949 -0.00005 -0.00050 -0.00022 -0.00072 3.04876 D10 0.98271 0.00006 -0.00064 0.00118 0.00053 0.98324 D11 -1.06649 0.00003 0.00315 -0.00949 -0.00635 -1.07284 D12 0.97790 0.00013 0.00464 -0.01115 -0.00651 0.97139 D13 3.09369 -0.00026 0.00068 -0.01149 -0.01079 3.08291 D14 1.06179 0.00003 0.00306 -0.00997 -0.00691 1.05488 D15 3.10619 0.00013 0.00455 -0.01163 -0.00708 3.09911 D16 -1.06121 -0.00026 0.00060 -0.01196 -0.01135 -1.07256 D17 3.10614 0.00008 0.00334 -0.00997 -0.00664 3.09950 D18 -1.13265 0.00018 0.00483 -0.01163 -0.00681 -1.13946 D19 0.98314 -0.00021 0.00088 -0.01197 -0.01108 0.97206 D20 1.95453 0.00017 -0.00235 0.02114 0.01878 1.97331 D21 -1.16896 0.00020 -0.00042 0.02360 0.02317 -1.14579 D22 -0.15811 0.00016 -0.00568 0.02291 0.01723 -0.14088 D23 3.00159 0.00018 -0.00375 0.02538 0.02162 3.02320 D24 -2.22254 -0.00001 -0.00335 0.01753 0.01421 -2.20833 D25 0.93715 0.00001 -0.00141 0.02000 0.01860 0.95575 D26 0.01456 0.00041 0.00319 0.00769 0.01089 0.02545 D27 -3.10773 -0.00077 -0.00436 -0.01157 -0.01591 -3.12364 D28 3.13734 0.00039 0.00124 0.00508 0.00631 -3.13953 D29 0.01505 -0.00079 -0.00631 -0.01417 -0.02049 -0.00544 Item Value Threshold Converged? Maximum Force 0.002372 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.043086 0.001800 NO RMS Displacement 0.013487 0.001200 NO Predicted change in Energy=-4.295884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.027875 -0.169792 0.035684 2 6 0 1.909622 0.481025 -0.205320 3 1 0 3.073100 -1.243319 0.019710 4 1 0 3.945464 0.342154 0.255010 5 1 0 1.903025 1.557761 -0.181209 6 6 0 0.581369 -0.171138 -0.501872 7 6 0 -0.455046 0.122428 0.615505 8 1 0 0.702685 -1.243619 -0.597935 9 1 0 0.194268 0.202626 -1.446185 10 1 0 -0.091518 -0.286764 1.550832 11 1 0 -0.541461 1.198787 0.738065 12 6 0 -1.804920 -0.461946 0.277072 13 6 0 -2.378048 -1.450242 0.931265 14 1 0 -2.296933 -0.029470 -0.577828 15 1 0 -1.917238 -1.904311 1.789309 16 1 0 -3.334348 -1.842773 0.641605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316106 0.000000 3 H 1.074598 2.092291 0.000000 4 H 1.073388 2.091851 1.824858 0.000000 5 H 2.072865 1.077026 3.042285 2.416515 0.000000 6 C 2.504867 1.509145 2.762308 3.486183 2.199703 7 C 3.542926 2.528636 3.829890 4.420715 2.873227 8 H 2.638386 2.141318 2.449562 3.709151 3.076070 9 H 3.219311 2.135345 3.539390 4.121287 2.521192 10 H 3.469865 2.770944 3.643369 4.286247 3.221869 11 H 3.886708 2.722676 4.420969 4.593436 2.636178 12 C 4.847631 3.862605 4.946904 5.806374 4.247128 13 C 5.627221 4.837948 5.530711 6.607330 5.349137 14 H 5.361871 4.253760 5.537845 6.308663 4.507356 15 H 5.526110 4.930845 5.335903 6.463122 5.519356 16 H 6.606352 5.797978 6.465408 7.610455 6.298471 6 7 8 9 10 6 C 0.000000 7 C 1.552053 0.000000 8 H 1.083587 2.163067 0.000000 9 H 1.086864 2.163008 1.752039 0.000000 10 H 2.163270 1.083710 2.482645 3.050129 0.000000 11 H 2.162148 1.086756 3.049285 2.510893 1.752113 12 C 2.526993 1.509367 2.768525 2.721768 2.142171 13 C 3.528192 2.504183 3.445586 3.873119 2.639273 14 H 2.882786 2.199923 3.236088 2.648394 3.075914 15 H 3.807418 2.761067 3.605474 4.400689 2.450833 16 H 4.408486 3.486127 4.265335 4.581884 3.709960 11 12 13 14 15 11 H 0.000000 12 C 2.137026 0.000000 13 C 3.229201 1.316501 0.000000 14 H 2.514333 1.077017 2.074255 0.000000 15 H 3.553462 2.092820 1.074600 3.043441 0.000000 16 H 4.130450 2.092540 1.073543 2.418950 1.824613 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817222 0.618249 -0.014371 2 6 0 1.927992 -0.350195 -0.073708 3 1 0 2.621508 1.535499 0.510138 4 1 0 3.778953 0.534002 -0.483558 5 1 0 2.160238 -1.255902 -0.608257 6 6 0 0.552491 -0.294343 0.544673 7 6 0 -0.557140 -0.324966 -0.540061 8 1 0 0.443020 0.606833 1.136331 9 1 0 0.416639 -1.143486 1.209334 10 1 0 -0.450472 0.543757 -1.179099 11 1 0 -0.417521 -1.207920 -1.158071 12 6 0 -1.931412 -0.351504 0.083527 13 6 0 -2.809975 0.625448 0.000663 14 1 0 -2.169244 -1.239053 0.645361 15 1 0 -2.607494 1.524192 -0.552533 16 1 0 -3.770697 0.565938 0.476021 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3201381 1.4275648 1.3811283 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3609348148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003125 -0.000239 -0.000179 Ang= -0.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692592249 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022769 -0.000007115 -0.000120594 2 6 -0.000113584 -0.000006193 -0.000020740 3 1 -0.000014371 -0.000000014 0.000066035 4 1 -0.000005015 -0.000001331 0.000017879 5 1 0.000001234 0.000004722 0.000060213 6 6 0.000529274 -0.000001805 -0.000211474 7 6 -0.000274575 -0.000010188 0.000082851 8 1 -0.000095040 -0.000027892 0.000051871 9 1 -0.000056367 0.000054399 0.000056638 10 1 0.000039357 -0.000063238 -0.000135026 11 1 -0.000182222 -0.000015738 0.000009665 12 6 0.000240791 -0.000348795 0.000411393 13 6 -0.000309766 0.000635123 -0.000105178 14 1 -0.000051603 -0.000191973 0.000014360 15 1 0.000139081 -0.000041222 -0.000107274 16 1 0.000130039 0.000021260 -0.000070619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635123 RMS 0.000175436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000584769 RMS 0.000113919 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -4.41D-05 DEPred=-4.30D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.23D-02 DXNew= 1.4270D+00 1.8684D-01 Trust test= 1.03D+00 RLast= 6.23D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00240 0.00503 0.00648 0.01723 0.02045 Eigenvalues --- 0.03196 0.03199 0.03645 0.03993 0.04208 Eigenvalues --- 0.04816 0.05445 0.05488 0.09001 0.09241 Eigenvalues --- 0.12674 0.12794 0.14511 0.15983 0.16000 Eigenvalues --- 0.16001 0.16009 0.16256 0.20799 0.21752 Eigenvalues --- 0.22016 0.24276 0.26730 0.31487 0.33076 Eigenvalues --- 0.35335 0.35423 0.35445 0.35651 0.36372 Eigenvalues --- 0.36390 0.36650 0.36773 0.36808 0.36863 Eigenvalues --- 0.62921 0.67944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.18914853D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03038 -0.03038 Iteration 1 RMS(Cart)= 0.00724526 RMS(Int)= 0.00002724 Iteration 2 RMS(Cart)= 0.00004207 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48708 0.00000 -0.00001 -0.00002 -0.00003 2.48705 R2 2.03070 0.00000 0.00000 0.00000 0.00000 2.03070 R3 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 R4 2.03528 0.00001 0.00001 0.00004 0.00004 2.03533 R5 2.85187 -0.00010 -0.00001 -0.00030 -0.00031 2.85156 R6 2.93295 0.00025 0.00016 0.00151 0.00167 2.93462 R7 2.04768 0.00001 0.00000 0.00003 0.00003 2.04771 R8 2.05388 -0.00001 0.00001 -0.00001 0.00000 2.05388 R9 2.04792 -0.00008 0.00004 -0.00010 -0.00007 2.04785 R10 2.05367 0.00000 -0.00005 -0.00014 -0.00019 2.05348 R11 2.85229 -0.00019 -0.00011 -0.00115 -0.00127 2.85102 R12 2.48783 -0.00058 -0.00007 -0.00104 -0.00110 2.48672 R13 2.03527 -0.00006 0.00000 -0.00017 -0.00017 2.03509 R14 2.03070 -0.00001 -0.00003 -0.00013 -0.00016 2.03054 R15 2.02870 -0.00010 0.00001 -0.00023 -0.00022 2.02848 A1 2.12592 0.00000 0.00000 0.00002 0.00002 2.12594 A2 2.12693 0.00000 -0.00001 -0.00001 -0.00002 2.12691 A3 2.03033 0.00000 0.00000 0.00000 0.00000 2.03033 A4 2.08918 0.00000 0.00001 0.00000 0.00001 2.08919 A5 2.17744 -0.00003 -0.00001 -0.00014 -0.00016 2.17728 A6 2.01643 0.00003 0.00000 0.00014 0.00014 2.01657 A7 1.94392 0.00003 0.00004 0.00031 0.00035 1.94427 A8 1.92473 0.00005 -0.00002 0.00065 0.00062 1.92536 A9 1.91303 0.00003 -0.00004 0.00012 0.00008 1.91311 A10 1.90265 -0.00007 -0.00003 -0.00073 -0.00075 1.90190 A11 1.89930 -0.00008 0.00005 -0.00082 -0.00077 1.89853 A12 1.87886 0.00004 0.00000 0.00045 0.00045 1.87931 A13 1.90280 -0.00012 0.00002 -0.00064 -0.00062 1.90219 A14 1.89824 0.00002 -0.00003 0.00023 0.00021 1.89845 A15 1.94180 0.00025 -0.00014 0.00038 0.00024 1.94204 A16 1.87896 0.00008 0.00000 0.00059 0.00059 1.87956 A17 1.92552 -0.00004 0.00017 0.00047 0.00064 1.92617 A18 1.91520 -0.00019 -0.00002 -0.00104 -0.00106 1.91414 A19 2.17556 0.00024 -0.00003 0.00122 0.00119 2.17675 A20 2.01648 0.00005 0.00000 0.00041 0.00041 2.01688 A21 2.09094 -0.00028 0.00003 -0.00158 -0.00156 2.08938 A22 2.12622 -0.00008 -0.00001 -0.00046 -0.00048 2.12573 A23 2.12728 -0.00002 -0.00004 -0.00034 -0.00039 2.12690 A24 2.02966 0.00010 0.00006 0.00083 0.00088 2.03055 D1 -3.14074 -0.00007 0.00009 -0.00200 -0.00191 3.14054 D2 0.01942 -0.00005 -0.00004 -0.00158 -0.00162 0.01780 D3 -0.00355 0.00001 -0.00003 0.00004 0.00001 -0.00354 D4 -3.12658 0.00002 -0.00016 0.00046 0.00029 -3.12628 D5 2.00417 0.00001 0.00009 0.00172 0.00181 2.00598 D6 -0.11071 0.00005 0.00011 0.00199 0.00210 -0.10861 D7 -2.17623 -0.00005 0.00015 0.00098 0.00112 -2.17510 D8 -1.11955 0.00002 -0.00004 0.00213 0.00208 -1.11747 D9 3.04876 0.00006 -0.00002 0.00240 0.00237 3.05114 D10 0.98324 -0.00004 0.00002 0.00138 0.00140 0.98464 D11 -1.07284 0.00000 -0.00019 0.00519 0.00499 -1.06785 D12 0.97139 0.00004 -0.00020 0.00567 0.00547 0.97686 D13 3.08291 -0.00003 -0.00033 0.00477 0.00444 3.08735 D14 1.05488 0.00004 -0.00021 0.00571 0.00550 1.06038 D15 3.09911 0.00007 -0.00022 0.00619 0.00598 3.10509 D16 -1.07256 0.00001 -0.00034 0.00529 0.00495 -1.06761 D17 3.09950 0.00000 -0.00020 0.00538 0.00518 3.10468 D18 -1.13946 0.00004 -0.00021 0.00587 0.00566 -1.13380 D19 0.97206 -0.00003 -0.00034 0.00497 0.00463 0.97669 D20 1.97331 0.00006 0.00057 0.01441 0.01498 1.98829 D21 -1.14579 0.00003 0.00070 0.01218 0.01288 -1.13291 D22 -0.14088 0.00007 0.00052 0.01464 0.01516 -0.12572 D23 3.02320 0.00004 0.00066 0.01240 0.01306 3.03626 D24 -2.20833 0.00012 0.00043 0.01426 0.01470 -2.19364 D25 0.95575 0.00009 0.00057 0.01203 0.01259 0.96834 D26 0.02545 -0.00015 0.00033 -0.00468 -0.00434 0.02110 D27 -3.12364 0.00005 -0.00048 0.00007 -0.00041 -3.12406 D28 -3.13953 -0.00011 0.00019 -0.00233 -0.00214 3.14152 D29 -0.00544 0.00009 -0.00062 0.00242 0.00180 -0.00364 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.026753 0.001800 NO RMS Displacement 0.007242 0.001200 NO Predicted change in Energy=-5.470866D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.028922 -0.170219 0.033665 2 6 0 1.910701 0.482147 -0.203181 3 1 0 3.073803 -1.243669 0.012315 4 1 0 3.946456 0.340302 0.256485 5 1 0 1.904068 1.558723 -0.171971 6 6 0 0.582668 -0.168218 -0.503803 7 6 0 -0.455502 0.120179 0.614517 8 1 0 0.703095 -1.240373 -0.604676 9 1 0 0.195979 0.210564 -1.446285 10 1 0 -0.090107 -0.289333 1.548936 11 1 0 -0.546233 1.195919 0.738489 12 6 0 -1.803000 -0.467400 0.275153 13 6 0 -2.381278 -1.447371 0.936128 14 1 0 -2.291056 -0.043628 -0.586232 15 1 0 -1.924466 -1.894680 1.799737 16 1 0 -3.336154 -1.841537 0.644431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316091 0.000000 3 H 1.074600 2.092292 0.000000 4 H 1.073382 2.091820 1.824858 0.000000 5 H 2.072877 1.077049 3.042309 2.416500 0.000000 6 C 2.504602 1.508980 2.762015 3.485929 2.199667 7 C 3.544422 2.529539 3.831281 4.421976 2.873246 8 H 2.638594 2.141632 2.449683 3.709383 3.076445 9 H 3.218822 2.135261 3.538952 4.120963 2.521702 10 H 3.469665 2.769175 3.644487 4.284940 3.217695 11 H 3.891637 2.726305 4.425334 4.598767 2.639041 12 C 4.847071 3.862902 4.945188 5.805942 4.248228 13 C 5.631680 4.841709 5.536500 6.610439 5.350577 14 H 5.357467 4.251814 5.529925 6.305880 4.509790 15 H 5.534332 4.936547 5.348026 6.468732 5.520081 16 H 6.609124 5.800641 6.468737 7.612314 6.299857 6 7 8 9 10 6 C 0.000000 7 C 1.552935 0.000000 8 H 1.083603 2.163303 0.000000 9 H 1.086866 2.163216 1.752339 0.000000 10 H 2.163569 1.083675 2.484289 3.050097 0.000000 11 H 2.163002 1.086655 3.049662 2.508992 1.752384 12 C 2.527388 1.508697 2.766243 2.723766 2.142016 13 C 3.534772 2.503849 3.454024 3.881610 2.639328 14 H 2.877604 2.199520 3.224512 2.643794 3.076278 15 H 3.817419 2.760844 3.621243 4.411916 2.450492 16 H 4.413117 3.485309 4.270503 4.588919 3.710025 11 12 13 14 15 11 H 0.000000 12 C 2.135596 0.000000 13 C 3.223885 1.315917 0.000000 14 H 2.517095 1.076924 2.072731 0.000000 15 H 3.546488 2.091946 1.074516 3.041978 0.000000 16 H 4.125365 2.091693 1.073425 2.416452 1.824943 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.818063 0.619027 -0.009276 2 6 0 1.928901 -0.348725 -0.079578 3 1 0 2.622774 1.529782 0.526590 4 1 0 3.778681 0.541333 -0.481852 5 1 0 2.160052 -1.247097 -0.626872 6 6 0 0.554929 -0.301199 0.542484 7 6 0 -0.558178 -0.320134 -0.540218 8 1 0 0.445359 0.592931 1.144748 9 1 0 0.420944 -1.158458 1.197032 10 1 0 -0.450274 0.553582 -1.172144 11 1 0 -0.422998 -1.198577 -1.165424 12 6 0 -1.930449 -0.348775 0.086056 13 6 0 -2.813606 0.623032 0.000839 14 1 0 -2.164788 -1.234952 0.651334 15 1 0 -2.614948 1.521541 -0.553959 16 1 0 -3.772762 0.560559 0.478707 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3410637 1.4258567 1.3800100 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3433409446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003470 -0.000156 -0.000138 Ang= -0.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722403. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692599241 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024393 -0.000015391 0.000038281 2 6 -0.000122950 0.000000118 0.000021597 3 1 0.000004044 0.000007073 -0.000021707 4 1 0.000006108 -0.000000194 -0.000009000 5 1 0.000003373 -0.000014958 0.000000201 6 6 0.000060618 0.000082883 0.000067953 7 6 0.000243891 -0.000041564 -0.000206833 8 1 -0.000003385 0.000003062 0.000016188 9 1 -0.000029205 0.000003804 0.000023839 10 1 -0.000041720 -0.000043272 -0.000070911 11 1 -0.000035187 0.000092217 0.000035364 12 6 0.000101561 0.000097214 0.000002222 13 6 -0.000255466 -0.000098616 0.000107937 14 1 0.000006399 -0.000007272 -0.000074553 15 1 0.000013779 -0.000060182 0.000038628 16 1 0.000023746 -0.000004921 0.000030791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255466 RMS 0.000076127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306780 RMS 0.000063163 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -6.99D-06 DEPred=-5.47D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 1.4270D+00 1.1541D-01 Trust test= 1.28D+00 RLast= 3.85D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00240 0.00284 0.00648 0.01724 0.02020 Eigenvalues --- 0.03195 0.03241 0.03609 0.04078 0.04213 Eigenvalues --- 0.04804 0.05448 0.05495 0.09102 0.09176 Eigenvalues --- 0.12675 0.12896 0.14650 0.15998 0.16000 Eigenvalues --- 0.16002 0.16173 0.16325 0.21159 0.21978 Eigenvalues --- 0.22169 0.23517 0.28922 0.31469 0.33386 Eigenvalues --- 0.35338 0.35427 0.35451 0.35828 0.36373 Eigenvalues --- 0.36538 0.36651 0.36805 0.36836 0.36997 Eigenvalues --- 0.62917 0.77221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.09301433D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37827 -0.35800 -0.02027 Iteration 1 RMS(Cart)= 0.00756599 RMS(Int)= 0.00002545 Iteration 2 RMS(Cart)= 0.00003870 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48705 0.00003 -0.00002 0.00006 0.00005 2.48710 R2 2.03070 -0.00001 0.00000 -0.00002 -0.00002 2.03068 R3 2.02840 0.00000 -0.00001 0.00001 0.00000 2.02840 R4 2.03533 -0.00001 0.00002 -0.00005 -0.00003 2.03530 R5 2.85156 -0.00008 -0.00012 -0.00031 -0.00044 2.85112 R6 2.93462 -0.00015 0.00074 -0.00054 0.00020 2.93482 R7 2.04771 0.00000 0.00001 -0.00002 -0.00001 2.04770 R8 2.05388 -0.00001 0.00001 -0.00002 -0.00001 2.05387 R9 2.04785 -0.00006 0.00000 -0.00014 -0.00014 2.04771 R10 2.05348 0.00010 -0.00010 0.00030 0.00020 2.05368 R11 2.85102 0.00010 -0.00055 0.00027 -0.00029 2.85074 R12 2.48672 0.00031 -0.00046 0.00067 0.00020 2.48693 R13 2.03509 0.00005 -0.00007 0.00022 0.00015 2.03524 R14 2.03054 0.00006 -0.00008 0.00018 0.00010 2.03064 R15 2.02848 -0.00003 -0.00008 -0.00006 -0.00013 2.02834 A1 2.12594 0.00000 0.00001 -0.00002 0.00000 2.12594 A2 2.12691 0.00000 -0.00001 0.00002 0.00000 2.12692 A3 2.03033 0.00000 0.00000 -0.00001 0.00000 2.03033 A4 2.08919 -0.00001 0.00001 -0.00004 -0.00002 2.08916 A5 2.17728 0.00001 -0.00007 0.00006 -0.00001 2.17727 A6 2.01657 0.00000 0.00006 -0.00002 0.00004 2.01662 A7 1.94427 -0.00008 0.00016 -0.00047 -0.00031 1.94395 A8 1.92536 0.00002 0.00022 0.00011 0.00033 1.92569 A9 1.91311 0.00005 0.00001 0.00026 0.00027 1.91338 A10 1.90190 0.00002 -0.00030 0.00014 -0.00016 1.90173 A11 1.89853 -0.00001 -0.00026 -0.00026 -0.00052 1.89801 A12 1.87931 0.00000 0.00017 0.00025 0.00041 1.87973 A13 1.90219 -0.00004 -0.00022 -0.00005 -0.00027 1.90192 A14 1.89845 -0.00006 0.00006 -0.00026 -0.00021 1.89824 A15 1.94204 0.00022 0.00000 0.00100 0.00100 1.94304 A16 1.87956 0.00004 0.00022 0.00007 0.00030 1.87985 A17 1.92617 -0.00010 0.00036 -0.00062 -0.00027 1.92590 A18 1.91414 -0.00007 -0.00041 -0.00017 -0.00058 1.91356 A19 2.17675 0.00010 0.00043 0.00046 0.00089 2.17764 A20 2.01688 -0.00006 0.00015 -0.00049 -0.00034 2.01654 A21 2.08938 -0.00004 -0.00057 0.00006 -0.00051 2.08887 A22 2.12573 0.00002 -0.00019 0.00024 0.00005 2.12578 A23 2.12690 0.00002 -0.00017 0.00005 -0.00013 2.12677 A24 2.03055 -0.00004 0.00037 -0.00030 0.00007 2.03062 D1 3.14054 0.00002 -0.00066 0.00131 0.00065 3.14119 D2 0.01780 0.00002 -0.00064 0.00070 0.00005 0.01786 D3 -0.00354 -0.00001 -0.00001 -0.00027 -0.00028 -0.00382 D4 -3.12628 -0.00001 0.00000 -0.00088 -0.00087 -3.12716 D5 2.00598 0.00002 0.00074 0.00180 0.00254 2.00852 D6 -0.10861 0.00002 0.00087 0.00187 0.00274 -0.10587 D7 -2.17510 -0.00002 0.00052 0.00134 0.00186 -2.17324 D8 -1.11747 0.00002 0.00076 0.00121 0.00197 -1.11549 D9 3.05114 0.00002 0.00088 0.00128 0.00216 3.05330 D10 0.98464 -0.00002 0.00054 0.00075 0.00129 0.98593 D11 -1.06785 0.00000 0.00176 -0.00115 0.00061 -1.06724 D12 0.97686 0.00000 0.00194 -0.00124 0.00070 0.97756 D13 3.08735 0.00001 0.00146 -0.00099 0.00047 3.08782 D14 1.06038 -0.00001 0.00194 -0.00123 0.00071 1.06109 D15 3.10509 -0.00001 0.00212 -0.00132 0.00080 3.10589 D16 -1.06761 0.00000 0.00164 -0.00107 0.00058 -1.06704 D17 3.10468 0.00000 0.00182 -0.00100 0.00082 3.10550 D18 -1.13380 0.00000 0.00200 -0.00109 0.00091 -1.13289 D19 0.97669 0.00001 0.00153 -0.00084 0.00069 0.97737 D20 1.98829 0.00005 0.00605 0.00947 0.01552 2.00381 D21 -1.13291 0.00003 0.00534 0.00760 0.01295 -1.11996 D22 -0.12572 0.00002 0.00608 0.00928 0.01537 -0.11035 D23 3.03626 0.00000 0.00538 0.00742 0.01280 3.04906 D24 -2.19364 0.00007 0.00585 0.00967 0.01552 -2.17811 D25 0.96834 0.00005 0.00514 0.00781 0.01295 0.98129 D26 0.02110 -0.00003 -0.00142 -0.00130 -0.00272 0.01838 D27 -3.12406 -0.00001 -0.00048 -0.00238 -0.00286 -3.12692 D28 3.14152 -0.00001 -0.00068 0.00063 -0.00005 3.14147 D29 -0.00364 0.00001 0.00026 -0.00045 -0.00019 -0.00383 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.021237 0.001800 NO RMS Displacement 0.007566 0.001200 NO Predicted change in Energy=-2.208733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.030835 -0.168169 0.031692 2 6 0 1.911306 0.483497 -0.201001 3 1 0 3.077754 -1.241374 0.003828 4 1 0 3.947628 0.342766 0.256613 5 1 0 1.902787 1.559857 -0.163851 6 6 0 0.584653 -0.167479 -0.505208 7 6 0 -0.454642 0.115526 0.613588 8 1 0 0.706283 -1.239127 -0.609893 9 1 0 0.197708 0.214659 -1.446223 10 1 0 -0.088825 -0.296494 1.546650 11 1 0 -0.547174 1.190839 0.740821 12 6 0 -1.801445 -0.472459 0.272849 13 6 0 -2.386808 -1.443946 0.940296 14 1 0 -2.284408 -0.054866 -0.594501 15 1 0 -1.935655 -1.885320 1.809980 16 1 0 -3.342103 -1.836503 0.648068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316115 0.000000 3 H 1.074592 2.092305 0.000000 4 H 1.073384 2.091846 1.824850 0.000000 5 H 2.072874 1.077035 3.042296 2.416500 0.000000 6 C 2.504409 1.508748 2.761869 3.485730 2.199476 7 C 3.545086 2.529164 3.832859 4.422561 2.871929 8 H 2.638583 2.141660 2.449599 3.709384 3.076506 9 H 3.218291 2.135245 3.537987 4.120432 2.522168 10 H 3.470424 2.768248 3.646961 4.285533 3.215334 11 H 3.892547 2.726075 4.427068 4.599666 2.637597 12 C 4.847853 3.863018 4.946735 5.806608 4.247629 13 C 5.639506 4.846791 5.547923 6.617011 5.351879 14 H 5.353201 4.248376 5.524363 6.302442 4.508370 15 H 5.547697 4.945144 5.367599 6.479995 5.522581 16 H 6.616464 5.805311 6.479490 7.618571 6.301060 6 7 8 9 10 6 C 0.000000 7 C 1.553039 0.000000 8 H 1.083597 2.163270 0.000000 9 H 1.086860 2.162916 1.752595 0.000000 10 H 2.163410 1.083600 2.484237 3.049700 0.000000 11 H 2.163019 1.086760 3.049642 2.508174 1.752599 12 C 2.528211 1.508545 2.766896 2.724693 2.141635 13 C 3.542377 2.504387 3.465869 3.889237 2.639136 14 H 2.872659 2.199217 3.216667 2.637986 3.076280 15 H 3.829234 2.761909 3.640493 4.423122 2.450407 16 H 4.419854 3.485547 4.281210 4.596040 3.709838 11 12 13 14 15 11 H 0.000000 12 C 2.135123 0.000000 13 C 3.219648 1.316025 0.000000 14 H 2.520485 1.077003 2.072590 0.000000 15 H 3.540301 2.092119 1.074571 3.041994 0.000000 16 H 4.121290 2.091658 1.073353 2.415974 1.824971 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820300 0.618043 -0.004322 2 6 0 1.929471 -0.347321 -0.085897 3 1 0 2.627832 1.521399 0.544907 4 1 0 3.779842 0.545281 -0.479860 5 1 0 2.158036 -1.238429 -0.645976 6 6 0 0.557444 -0.306550 0.540362 7 6 0 -0.558373 -0.312235 -0.539846 8 1 0 0.449544 0.580453 1.153361 9 1 0 0.424333 -1.171682 1.184639 10 1 0 -0.451011 0.568530 -1.161870 11 1 0 -0.425346 -1.183830 -1.175199 12 6 0 -1.929633 -0.346998 0.087965 13 6 0 -2.819202 0.619007 0.001814 14 1 0 -2.158921 -1.234274 0.653740 15 1 0 -2.626215 1.518609 -0.553320 16 1 0 -3.778132 0.550268 0.479116 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3930091 1.4231142 1.3782205 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3094897751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004088 -0.000156 -0.000164 Ang= -0.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722403. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692601814 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023044 0.000011113 -0.000027070 2 6 0.000020295 -0.000017942 -0.000020621 3 1 -0.000002731 0.000001800 0.000006156 4 1 -0.000004623 -0.000000398 0.000023883 5 1 -0.000004665 -0.000005380 0.000010291 6 6 -0.000215615 0.000069798 0.000190067 7 6 0.000331663 -0.000082821 -0.000225715 8 1 0.000037492 0.000005902 -0.000030668 9 1 0.000022087 -0.000018547 -0.000018740 10 1 -0.000037325 0.000000619 0.000018897 11 1 -0.000013211 0.000051129 0.000040672 12 6 -0.000128070 0.000082098 -0.000027794 13 6 -0.000035773 -0.000014980 0.000096853 14 1 0.000018613 0.000001730 -0.000042512 15 1 -0.000011690 -0.000034347 0.000010765 16 1 0.000000509 -0.000049773 -0.000004462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331663 RMS 0.000080270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187927 RMS 0.000041600 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -2.57D-06 DEPred=-2.21D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 1.4270D+00 1.0691D-01 Trust test= 1.17D+00 RLast= 3.56D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00247 0.00648 0.01735 0.02083 Eigenvalues --- 0.03216 0.03243 0.03624 0.04185 0.04240 Eigenvalues --- 0.04871 0.05455 0.05537 0.09028 0.09522 Eigenvalues --- 0.12673 0.12880 0.14738 0.15998 0.16000 Eigenvalues --- 0.16003 0.16218 0.16356 0.21178 0.21683 Eigenvalues --- 0.22061 0.23522 0.29605 0.31527 0.33394 Eigenvalues --- 0.35336 0.35427 0.35508 0.35623 0.36372 Eigenvalues --- 0.36539 0.36650 0.36807 0.36861 0.36942 Eigenvalues --- 0.62917 0.75226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.32634177D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25424 -0.26865 -0.01734 0.03175 Iteration 1 RMS(Cart)= 0.00270443 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48710 0.00001 0.00002 -0.00001 0.00001 2.48711 R2 2.03068 0.00000 -0.00001 0.00000 -0.00001 2.03068 R3 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R4 2.03530 0.00000 -0.00001 0.00000 -0.00001 2.03529 R5 2.85112 0.00002 -0.00010 0.00008 -0.00002 2.85110 R6 2.93482 -0.00019 -0.00014 -0.00046 -0.00060 2.93421 R7 2.04770 0.00000 0.00000 0.00001 0.00001 2.04771 R8 2.05387 0.00000 -0.00001 0.00002 0.00001 2.05388 R9 2.04771 0.00000 -0.00007 0.00010 0.00003 2.04773 R10 2.05368 0.00006 0.00010 0.00007 0.00017 2.05385 R11 2.85074 0.00014 0.00006 0.00016 0.00022 2.85096 R12 2.48693 0.00015 0.00014 -0.00006 0.00008 2.48701 R13 2.03524 0.00003 0.00004 0.00005 0.00009 2.03533 R14 2.03064 0.00002 0.00006 -0.00001 0.00004 2.03069 R15 2.02834 0.00002 -0.00004 0.00005 0.00001 2.02835 A1 2.12594 0.00000 -0.00001 0.00000 0.00000 2.12593 A2 2.12692 0.00000 0.00001 -0.00001 0.00000 2.12691 A3 2.03033 0.00000 0.00000 0.00001 0.00001 2.03034 A4 2.08916 -0.00001 -0.00002 -0.00004 -0.00006 2.08910 A5 2.17727 0.00003 0.00002 0.00012 0.00013 2.17740 A6 2.01662 -0.00002 0.00000 -0.00008 -0.00008 2.01654 A7 1.94395 -0.00004 -0.00013 -0.00008 -0.00021 1.94375 A8 1.92569 -0.00002 0.00010 -0.00031 -0.00022 1.92547 A9 1.91338 0.00000 0.00011 -0.00018 -0.00007 1.91331 A10 1.90173 0.00005 0.00000 0.00042 0.00041 1.90215 A11 1.89801 0.00003 -0.00017 0.00040 0.00023 1.89823 A12 1.87973 -0.00002 0.00010 -0.00023 -0.00013 1.87959 A13 1.90192 0.00001 -0.00008 0.00038 0.00030 1.90222 A14 1.89824 -0.00002 -0.00003 0.00007 0.00004 1.89829 A15 1.94304 0.00010 0.00040 0.00023 0.00062 1.94367 A16 1.87985 0.00000 0.00007 -0.00030 -0.00023 1.87962 A17 1.92590 -0.00006 -0.00025 -0.00010 -0.00035 1.92555 A18 1.91356 -0.00003 -0.00011 -0.00029 -0.00040 1.91316 A19 2.17764 -0.00004 0.00024 -0.00041 -0.00017 2.17747 A20 2.01654 0.00000 -0.00009 0.00004 -0.00005 2.01649 A21 2.08887 0.00004 -0.00013 0.00035 0.00022 2.08909 A22 2.12578 0.00002 0.00003 0.00013 0.00016 2.12595 A23 2.12677 0.00002 0.00002 -0.00002 -0.00001 2.12677 A24 2.03062 -0.00004 -0.00005 -0.00010 -0.00015 2.03047 D1 3.14119 -0.00001 0.00010 -0.00074 -0.00065 3.14054 D2 0.01786 0.00000 0.00008 -0.00005 0.00003 0.01789 D3 -0.00382 0.00001 -0.00004 0.00035 0.00030 -0.00352 D4 -3.12716 0.00003 -0.00006 0.00104 0.00099 -3.12617 D5 2.00852 0.00000 0.00053 0.00000 0.00053 2.00905 D6 -0.10587 -0.00002 0.00055 -0.00026 0.00029 -0.10558 D7 -2.17324 0.00001 0.00030 0.00033 0.00063 -2.17261 D8 -1.11549 0.00001 0.00052 0.00067 0.00119 -1.11431 D9 3.05330 -0.00001 0.00054 0.00041 0.00095 3.05425 D10 0.98593 0.00002 0.00029 0.00100 0.00129 0.98722 D11 -1.06724 0.00000 0.00028 -0.00036 -0.00007 -1.06731 D12 0.97756 0.00000 0.00031 -0.00046 -0.00016 0.97741 D13 3.08782 0.00001 0.00040 -0.00063 -0.00023 3.08759 D14 1.06109 -0.00001 0.00032 -0.00052 -0.00020 1.06089 D15 3.10589 -0.00002 0.00034 -0.00063 -0.00028 3.10560 D16 -1.06704 -0.00001 0.00044 -0.00080 -0.00036 -1.06740 D17 3.10550 0.00001 0.00034 -0.00034 0.00000 3.10550 D18 -1.13289 0.00000 0.00037 -0.00045 -0.00008 -1.13297 D19 0.97737 0.00001 0.00046 -0.00062 -0.00016 0.97721 D20 2.00381 0.00001 0.00313 0.00212 0.00526 2.00907 D21 -1.11996 0.00003 0.00237 0.00323 0.00560 -1.11436 D22 -0.11035 -0.00003 0.00314 0.00155 0.00470 -0.10565 D23 3.04906 -0.00001 0.00238 0.00266 0.00504 3.05410 D24 -2.17811 0.00003 0.00328 0.00216 0.00544 -2.17267 D25 0.98129 0.00005 0.00252 0.00327 0.00579 0.98708 D26 0.01838 0.00000 -0.00097 0.00038 -0.00060 0.01778 D27 -3.12692 0.00004 -0.00022 0.00068 0.00047 -3.12645 D28 3.14147 -0.00002 -0.00018 -0.00078 -0.00096 3.14051 D29 -0.00383 0.00002 0.00058 -0.00047 0.00011 -0.00372 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.007146 0.001800 NO RMS Displacement 0.002704 0.001200 NO Predicted change in Energy=-4.234963D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.031390 -0.167422 0.030870 2 6 0 1.911375 0.483870 -0.200560 3 1 0 3.079082 -1.240535 0.000989 4 1 0 3.947625 0.343729 0.257564 5 1 0 1.902005 1.560123 -0.160784 6 6 0 0.585098 -0.167315 -0.505914 7 6 0 -0.454094 0.113719 0.613030 8 1 0 0.707539 -1.238709 -0.612285 9 1 0 0.198243 0.215936 -1.446519 10 1 0 -0.088419 -0.299383 1.545686 11 1 0 -0.546965 1.188902 0.741869 12 6 0 -1.801208 -0.473763 0.272127 13 6 0 -2.388675 -1.442319 0.942066 14 1 0 -2.282123 -0.058648 -0.597608 15 1 0 -1.939167 -1.881720 1.813629 16 1 0 -3.343811 -1.835060 0.649547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316120 0.000000 3 H 1.074588 2.092303 0.000000 4 H 1.073383 2.091848 1.824853 0.000000 5 H 2.072837 1.077029 3.042263 2.416442 0.000000 6 C 2.504492 1.508739 2.762011 3.485778 2.199410 7 C 3.544933 2.528712 3.833006 4.422035 2.870902 8 H 2.638482 2.141499 2.449556 3.709300 3.076372 9 H 3.218130 2.135188 3.537771 4.120449 2.522451 10 H 3.470632 2.768038 3.647591 4.285149 3.214279 11 H 3.892268 2.725560 4.427108 4.598935 2.636293 12 C 4.848304 3.863130 4.947594 5.806685 4.247104 13 C 5.642051 4.848322 5.551820 6.618701 5.351717 14 H 5.351657 4.247046 5.522472 6.301030 4.507567 15 H 5.551890 4.947691 5.373975 6.482922 5.522607 16 H 6.618683 5.806643 6.482873 7.620092 6.300991 6 7 8 9 10 6 C 0.000000 7 C 1.552720 0.000000 8 H 1.083601 2.163296 0.000000 9 H 1.086865 2.162807 1.752519 0.000000 10 H 2.163361 1.083614 2.484496 3.049757 0.000000 11 H 2.162835 1.086850 3.049723 2.508195 1.752534 12 C 2.528580 1.508663 2.767876 2.725295 2.141496 13 C 3.544800 2.504420 3.470447 3.891952 2.638529 14 H 2.870744 2.199327 3.214162 2.635955 3.076361 15 H 3.832934 2.762002 3.647406 4.426878 2.449664 16 H 4.421854 3.485618 4.285007 4.598502 3.709305 11 12 13 14 15 11 H 0.000000 12 C 2.135004 0.000000 13 C 3.217965 1.316068 0.000000 14 H 2.522172 1.077051 2.072799 0.000000 15 H 3.537742 2.092272 1.074594 3.042248 0.000000 16 H 4.120100 2.091697 1.073358 2.416240 1.824907 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821050 0.617574 -0.002272 2 6 0 1.929575 -0.346826 -0.088169 3 1 0 2.629655 1.518053 0.552026 4 1 0 3.779742 0.547196 -0.479879 5 1 0 2.156886 -1.234736 -0.653797 6 6 0 0.558156 -0.308814 0.539573 7 6 0 -0.558225 -0.308881 -0.539608 8 1 0 0.451361 0.575116 1.157194 9 1 0 0.425543 -1.177068 1.179748 10 1 0 -0.451403 0.574881 -1.157486 11 1 0 -0.425814 -1.177327 -1.179539 12 6 0 -1.929526 -0.346736 0.088219 13 6 0 -2.820999 0.617589 0.002266 14 1 0 -2.156802 -1.234605 0.653969 15 1 0 -2.629668 1.518036 -0.552115 16 1 0 -3.779675 0.547017 0.479821 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4110043 1.4222536 1.3776876 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3008216689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001759 -0.000051 -0.000049 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=4722403. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692602294 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009882 0.000003878 0.000032096 2 6 0.000044734 0.000001516 0.000024381 3 1 0.000003857 -0.000000687 -0.000014536 4 1 0.000002804 0.000001291 -0.000014961 5 1 -0.000000294 0.000004067 -0.000011165 6 6 -0.000122570 0.000018493 0.000084088 7 6 0.000146763 0.000009481 -0.000090936 8 1 0.000011740 -0.000005319 -0.000015707 9 1 0.000004377 -0.000007036 -0.000011872 10 1 -0.000012988 0.000005841 0.000005118 11 1 0.000012629 0.000018114 0.000018040 12 6 -0.000037719 -0.000001382 -0.000048972 13 6 -0.000009140 -0.000045227 0.000010365 14 1 -0.000000599 0.000006205 0.000016366 15 1 -0.000015269 0.000008298 0.000006118 16 1 -0.000018443 -0.000017533 0.000011578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146763 RMS 0.000037033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098709 RMS 0.000021278 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -4.80D-07 DEPred=-4.23D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.34D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00251 0.00648 0.01761 0.02160 Eigenvalues --- 0.03214 0.03334 0.03644 0.04204 0.04465 Eigenvalues --- 0.05070 0.05453 0.05480 0.08741 0.09377 Eigenvalues --- 0.12682 0.12856 0.14768 0.15997 0.16000 Eigenvalues --- 0.16004 0.16093 0.16390 0.20292 0.21703 Eigenvalues --- 0.22043 0.23712 0.26972 0.31729 0.32931 Eigenvalues --- 0.35321 0.35426 0.35482 0.35642 0.36374 Eigenvalues --- 0.36563 0.36651 0.36803 0.36816 0.37063 Eigenvalues --- 0.62937 0.72993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.13229462D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01232 0.11305 -0.22914 0.09185 0.01191 Iteration 1 RMS(Cart)= 0.00041717 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48711 0.00000 0.00001 -0.00002 -0.00001 2.48710 R2 2.03068 0.00000 0.00000 0.00001 0.00000 2.03068 R3 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R4 2.03529 0.00000 -0.00001 0.00002 0.00001 2.03530 R5 2.85110 0.00004 -0.00002 0.00016 0.00014 2.85125 R6 2.93421 -0.00010 -0.00022 -0.00021 -0.00043 2.93379 R7 2.04771 0.00001 0.00000 0.00003 0.00003 2.04774 R8 2.05388 0.00001 -0.00001 0.00003 0.00002 2.05390 R9 2.04773 0.00000 -0.00003 0.00002 0.00000 2.04773 R10 2.05385 0.00002 0.00006 0.00000 0.00007 2.05392 R11 2.85096 0.00009 0.00014 0.00019 0.00033 2.85129 R12 2.48701 0.00007 0.00017 -0.00008 0.00009 2.48710 R13 2.03533 -0.00001 0.00004 -0.00007 -0.00003 2.03530 R14 2.03069 0.00000 0.00004 -0.00005 -0.00001 2.03068 R15 2.02835 0.00002 0.00000 0.00005 0.00005 2.02841 A1 2.12593 0.00000 0.00000 0.00001 0.00001 2.12594 A2 2.12691 0.00000 0.00001 -0.00002 -0.00001 2.12690 A3 2.03034 0.00000 0.00000 0.00001 0.00000 2.03034 A4 2.08910 0.00000 -0.00001 0.00000 -0.00001 2.08910 A5 2.17740 0.00001 0.00002 0.00003 0.00006 2.17746 A6 2.01654 -0.00001 -0.00001 -0.00003 -0.00004 2.01649 A7 1.94375 0.00000 -0.00009 0.00008 -0.00002 1.94373 A8 1.92547 -0.00001 -0.00002 -0.00009 -0.00011 1.92536 A9 1.91331 0.00000 0.00004 -0.00008 -0.00004 1.91326 A10 1.90215 0.00001 0.00007 0.00011 0.00019 1.90233 A11 1.89823 0.00001 0.00000 0.00012 0.00012 1.89835 A12 1.87959 -0.00001 0.00000 -0.00014 -0.00013 1.87946 A13 1.90222 0.00001 0.00003 0.00006 0.00009 1.90231 A14 1.89829 -0.00001 -0.00004 0.00009 0.00005 1.89834 A15 1.94367 0.00001 0.00016 0.00001 0.00018 1.94384 A16 1.87962 -0.00001 -0.00003 -0.00015 -0.00018 1.87944 A17 1.92555 -0.00002 -0.00017 -0.00003 -0.00020 1.92535 A18 1.91316 0.00001 0.00004 0.00001 0.00005 1.91321 A19 2.17747 0.00001 0.00000 0.00002 0.00001 2.17748 A20 2.01649 0.00000 -0.00009 0.00010 0.00002 2.01650 A21 2.08909 0.00000 0.00009 -0.00012 -0.00003 2.08906 A22 2.12595 0.00000 0.00006 -0.00008 -0.00002 2.12593 A23 2.12677 0.00002 0.00004 0.00009 0.00013 2.12690 A24 2.03047 -0.00002 -0.00011 -0.00001 -0.00012 2.03035 D1 3.14054 0.00002 0.00023 0.00021 0.00044 3.14098 D2 0.01789 0.00001 0.00019 -0.00007 0.00012 0.01801 D3 -0.00352 -0.00001 -0.00002 -0.00009 -0.00011 -0.00363 D4 -3.12617 -0.00002 -0.00006 -0.00037 -0.00043 -3.12660 D5 2.00905 0.00001 0.00010 0.00014 0.00024 2.00929 D6 -0.10558 0.00000 0.00009 0.00000 0.00009 -0.10549 D7 -2.17261 0.00001 0.00007 0.00028 0.00035 -2.17226 D8 -1.11431 0.00000 0.00006 -0.00013 -0.00007 -1.11438 D9 3.05425 -0.00001 0.00005 -0.00027 -0.00022 3.05403 D10 0.98722 0.00000 0.00003 0.00001 0.00004 0.98726 D11 -1.06731 0.00000 -0.00037 0.00049 0.00013 -1.06718 D12 0.97741 -0.00001 -0.00040 0.00040 -0.00001 0.97740 D13 3.08759 0.00001 -0.00028 0.00048 0.00020 3.08779 D14 1.06089 0.00000 -0.00040 0.00050 0.00010 1.06099 D15 3.10560 -0.00001 -0.00044 0.00041 -0.00003 3.10557 D16 -1.06740 0.00001 -0.00031 0.00048 0.00017 -1.06723 D17 3.10550 0.00000 -0.00036 0.00047 0.00011 3.10561 D18 -1.13297 -0.00001 -0.00039 0.00037 -0.00002 -1.13299 D19 0.97721 0.00001 -0.00026 0.00045 0.00018 0.97740 D20 2.00907 0.00000 0.00023 0.00042 0.00065 2.00972 D21 -1.11436 0.00000 0.00008 0.00026 0.00034 -1.11402 D22 -0.10565 0.00000 0.00021 0.00035 0.00056 -0.10509 D23 3.05410 -0.00001 0.00005 0.00019 0.00025 3.05435 D24 -2.17267 0.00001 0.00032 0.00055 0.00087 -2.17181 D25 0.98708 0.00000 0.00017 0.00039 0.00055 0.98764 D26 0.01778 0.00001 -0.00003 0.00009 0.00006 0.01784 D27 -3.12645 -0.00001 -0.00012 -0.00005 -0.00017 -3.12662 D28 3.14051 0.00002 0.00013 0.00025 0.00038 3.14090 D29 -0.00372 0.00000 0.00004 0.00012 0.00015 -0.00357 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001031 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-7.679892D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,5) 1.077 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5087 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5527 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5087 -DE/DX = 0.0001 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0001 ! ! R13 R(12,14) 1.0771 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8069 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8631 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3299 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6968 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.7561 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.539 -DE/DX = 0.0 ! ! A7 A(2,6,7) 111.3684 -DE/DX = 0.0 ! ! A8 A(2,6,8) 110.3214 -DE/DX = 0.0 ! ! A9 A(2,6,9) 109.6243 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.985 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7607 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.6928 -DE/DX = 0.0 ! ! A13 A(6,7,10) 108.9893 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.7638 -DE/DX = 0.0 ! ! A15 A(6,7,12) 111.3638 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.6944 -DE/DX = 0.0 ! ! A17 A(10,7,12) 110.3257 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.6159 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.7598 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.5362 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6959 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8079 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8548 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3371 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.9398 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 1.025 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.2017 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.1164 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 115.11 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -6.0492 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -124.4814 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -63.8452 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 174.9956 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 56.5634 -DE/DX = 0.0 ! ! D11 D(2,6,7,10) -61.1523 -DE/DX = 0.0 ! ! D12 D(2,6,7,11) 56.0014 -DE/DX = 0.0 ! ! D13 D(2,6,7,12) 176.9058 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 60.7843 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 177.938 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -61.1576 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 177.9321 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -64.9143 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 55.9901 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) 115.1112 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) -63.8484 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -6.0534 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) 174.9871 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -124.4849 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 56.5556 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 1.0189 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -179.1325 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 179.9382 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -0.2132 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.031390 -0.167422 0.030870 2 6 0 1.911375 0.483870 -0.200560 3 1 0 3.079082 -1.240535 0.000989 4 1 0 3.947625 0.343729 0.257564 5 1 0 1.902005 1.560123 -0.160784 6 6 0 0.585098 -0.167315 -0.505914 7 6 0 -0.454094 0.113719 0.613030 8 1 0 0.707539 -1.238709 -0.612285 9 1 0 0.198243 0.215936 -1.446519 10 1 0 -0.088419 -0.299383 1.545686 11 1 0 -0.546965 1.188902 0.741869 12 6 0 -1.801208 -0.473763 0.272127 13 6 0 -2.388675 -1.442319 0.942066 14 1 0 -2.282123 -0.058648 -0.597608 15 1 0 -1.939167 -1.881720 1.813629 16 1 0 -3.343811 -1.835060 0.649547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316120 0.000000 3 H 1.074588 2.092303 0.000000 4 H 1.073383 2.091848 1.824853 0.000000 5 H 2.072837 1.077029 3.042263 2.416442 0.000000 6 C 2.504492 1.508739 2.762011 3.485778 2.199410 7 C 3.544933 2.528712 3.833006 4.422035 2.870902 8 H 2.638482 2.141499 2.449556 3.709300 3.076372 9 H 3.218130 2.135188 3.537771 4.120449 2.522451 10 H 3.470632 2.768038 3.647591 4.285149 3.214279 11 H 3.892268 2.725560 4.427108 4.598935 2.636293 12 C 4.848304 3.863130 4.947594 5.806685 4.247104 13 C 5.642051 4.848322 5.551820 6.618701 5.351717 14 H 5.351657 4.247046 5.522472 6.301030 4.507567 15 H 5.551890 4.947691 5.373975 6.482922 5.522607 16 H 6.618683 5.806643 6.482873 7.620092 6.300991 6 7 8 9 10 6 C 0.000000 7 C 1.552720 0.000000 8 H 1.083601 2.163296 0.000000 9 H 1.086865 2.162807 1.752519 0.000000 10 H 2.163361 1.083614 2.484496 3.049757 0.000000 11 H 2.162835 1.086850 3.049723 2.508195 1.752534 12 C 2.528580 1.508663 2.767876 2.725295 2.141496 13 C 3.544800 2.504420 3.470447 3.891952 2.638529 14 H 2.870744 2.199327 3.214162 2.635955 3.076361 15 H 3.832934 2.762002 3.647406 4.426878 2.449664 16 H 4.421854 3.485618 4.285007 4.598502 3.709305 11 12 13 14 15 11 H 0.000000 12 C 2.135004 0.000000 13 C 3.217965 1.316068 0.000000 14 H 2.522172 1.077051 2.072799 0.000000 15 H 3.537742 2.092272 1.074594 3.042248 0.000000 16 H 4.120100 2.091697 1.073358 2.416240 1.824907 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821050 0.617574 -0.002272 2 6 0 1.929575 -0.346826 -0.088169 3 1 0 2.629655 1.518053 0.552026 4 1 0 3.779742 0.547196 -0.479879 5 1 0 2.156886 -1.234736 -0.653797 6 6 0 0.558156 -0.308814 0.539573 7 6 0 -0.558225 -0.308881 -0.539608 8 1 0 0.451361 0.575116 1.157194 9 1 0 0.425543 -1.177068 1.179748 10 1 0 -0.451403 0.574881 -1.157486 11 1 0 -0.425814 -1.177327 -1.179539 12 6 0 -1.929526 -0.346736 0.088219 13 6 0 -2.820999 0.617589 0.002266 14 1 0 -2.156802 -1.234605 0.653969 15 1 0 -2.629668 1.518036 -0.552115 16 1 0 -3.779675 0.547017 0.479821 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4110043 1.4222536 1.3776876 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17261 -11.17238 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15761 -1.09901 -1.05387 -0.97650 -0.86594 Alpha occ. eigenvalues -- -0.75995 -0.75535 -0.66087 -0.63387 -0.60301 Alpha occ. eigenvalues -- -0.59555 -0.54875 -0.51602 -0.50738 -0.48287 Alpha occ. eigenvalues -- -0.46338 -0.37326 -0.35177 Alpha virt. eigenvalues -- 0.18366 0.19671 0.27885 0.29811 0.30482 Alpha virt. eigenvalues -- 0.30704 0.33670 0.35885 0.36288 0.36853 Alpha virt. eigenvalues -- 0.38329 0.39353 0.43964 0.51377 0.52709 Alpha virt. eigenvalues -- 0.60496 0.60506 0.86230 0.89313 0.93986 Alpha virt. eigenvalues -- 0.94994 0.97513 0.99924 1.01457 1.01996 Alpha virt. eigenvalues -- 1.08627 1.10565 1.12083 1.12153 1.12702 Alpha virt. eigenvalues -- 1.16560 1.19383 1.28795 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38629 1.39103 1.41124 1.41351 Alpha virt. eigenvalues -- 1.45482 1.47146 1.62025 1.64198 1.73409 Alpha virt. eigenvalues -- 1.73437 1.79845 1.99836 2.14849 2.23392 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194375 0.545282 0.399772 0.396081 -0.040747 -0.079787 2 C 0.545282 5.269515 -0.054736 -0.051323 0.397890 0.272544 3 H 0.399772 -0.054736 0.468206 -0.021614 0.002314 -0.001868 4 H 0.396081 -0.051323 -0.021614 0.466461 -0.002132 0.002631 5 H -0.040747 0.397890 0.002314 -0.002132 0.460060 -0.040293 6 C -0.079787 0.272544 -0.001868 0.002631 -0.040293 5.464813 7 C 0.000815 -0.081835 0.000055 -0.000068 -0.000071 0.233778 8 H 0.001735 -0.047374 0.002199 0.000057 0.002134 0.389212 9 H 0.000968 -0.048106 0.000057 -0.000062 -0.000489 0.385490 10 H 0.000844 0.000416 0.000055 -0.000009 0.000191 -0.042655 11 H 0.000192 0.000342 0.000004 0.000000 0.001575 -0.050073 12 C -0.000035 0.004570 -0.000002 0.000001 -0.000063 -0.081867 13 C 0.000000 -0.000035 0.000000 0.000000 0.000000 0.000816 14 H 0.000000 -0.000063 0.000000 0.000000 0.000002 -0.000071 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000055 16 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.000815 0.001735 0.000968 0.000844 0.000192 -0.000035 2 C -0.081835 -0.047374 -0.048106 0.000416 0.000342 0.004570 3 H 0.000055 0.002199 0.000057 0.000055 0.000004 -0.000002 4 H -0.000068 0.000057 -0.000062 -0.000009 0.000000 0.000001 5 H -0.000071 0.002134 -0.000489 0.000191 0.001575 -0.000063 6 C 0.233778 0.389212 0.385490 -0.042655 -0.050073 -0.081867 7 C 5.464877 -0.042666 -0.050081 0.389219 0.385496 0.272507 8 H -0.042666 0.488022 -0.022505 -0.001118 0.003073 0.000415 9 H -0.050081 -0.022505 0.512160 0.003073 -0.000963 0.000344 10 H 0.389219 -0.001118 0.003073 0.488006 -0.022503 -0.047371 11 H 0.385496 0.003073 -0.000963 -0.022503 0.512163 -0.048131 12 C 0.272507 0.000415 0.000344 -0.047371 -0.048131 5.269595 13 C -0.079796 0.000844 0.000193 0.001735 0.000968 0.545273 14 H -0.040303 0.000191 0.001576 0.002134 -0.000490 0.397899 15 H -0.001868 0.000055 0.000004 0.002199 0.000057 -0.054738 16 H 0.002632 -0.000009 0.000000 0.000057 -0.000062 -0.051345 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C -0.000035 -0.000063 -0.000002 0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000002 0.000000 0.000000 6 C 0.000816 -0.000071 0.000055 -0.000068 7 C -0.079796 -0.040303 -0.001868 0.002632 8 H 0.000844 0.000191 0.000055 -0.000009 9 H 0.000193 0.001576 0.000004 0.000000 10 H 0.001735 0.002134 0.002199 0.000057 11 H 0.000968 -0.000490 0.000057 -0.000062 12 C 0.545273 0.397899 -0.054738 -0.051345 13 C 5.194385 -0.040750 0.399778 0.396096 14 H -0.040750 0.460071 0.002314 -0.002134 15 H 0.399778 0.002314 0.468188 -0.021605 16 H 0.396096 -0.002134 -0.021605 0.466458 Mulliken charges: 1 1 C -0.419495 2 C -0.207087 3 H 0.205560 4 H 0.209978 5 H 0.219629 6 C -0.452656 7 C -0.452691 8 H 0.225736 9 H 0.218341 10 H 0.225727 11 H 0.218351 12 C -0.207050 13 C -0.419508 14 H 0.219624 15 H 0.205564 16 H 0.209979 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003958 2 C 0.012542 6 C -0.008579 7 C -0.008613 12 C 0.012573 13 C -0.003965 Electronic spatial extent (au): = 894.8554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.2019 Z= -0.0001 Tot= 0.2019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1970 YY= -37.1282 ZZ= -40.7058 XY= 0.0007 XZ= -1.8732 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1867 YY= 1.8821 ZZ= -1.6954 XY= 0.0007 XZ= -1.8732 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0797 ZZZ= -0.0003 XYY= 0.0007 XXY= 4.8046 XXZ= -0.0021 XZZ= -0.0011 YZZ= -0.7238 YYZ= -0.0005 XYZ= 5.0164 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2207 YYYY= -120.6662 ZZZZ= -94.9241 XXXY= 0.0093 XXXZ= -41.6146 YYYX= 0.0006 YYYZ= 0.0002 ZZZX= -1.2426 ZZZY= -0.0016 XXYY= -185.2174 XXZZ= -198.6804 YYZZ= -33.6541 XXYZ= -0.0026 YYXZ= 1.9344 ZZXY= 0.0006 N-N= 2.133008216689D+02 E-N=-9.647825948241D+02 KE= 2.312832046976D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RHF|3-21G|C6H10|AM1410|02-Dec-2013 |0||# opt hf/3-21g geom=connectivity||app1||0,1|C,3.0313896153,-0.1674 215123,0.0308703015|C,1.9113753597,0.4838703249,-0.2005595199|H,3.0790 820655,-1.2405348319,0.0009890167|H,3.947624897,0.3437287996,0.2575640 474|H,1.9020052175,1.5601233323,-0.160783723|C,0.5850984996,-0.1673152 381,-0.5059143847|C,-0.4540944552,0.1137191698,0.6130295739|H,0.707539 1172,-1.2387093426,-0.6122846731|H,0.198242811,0.2159364863,-1.4465191 197|H,-0.0884192524,-0.2993825139,1.5456859972|H,-0.5469645589,1.18890 24062,0.7418693157|C,-1.8012080191,-0.4737633068,0.2721270282|C,-2.388 6747563,-1.4423190645,0.942066093|H,-2.2821226704,-0.0586475397,-0.597 607669|H,-1.9391670127,-1.8817197561,1.8136287635|H,-3.3438106879,-1.8 350600731,0.6495470122||Version=EM64W-G09RevD.01|State=1-A|HF=-231.692 6023|RMSD=2.244e-009|RMSF=3.703e-005|Dipole=-0.021979,0.0667466,-0.037 0727|Quadrupole=0.0601143,0.9825222,-1.0426365,0.2960915,1.3244343,-0. 9234972|PG=C01 [X(C6H10)]||@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 14:24:00 2013.