Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12668. 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 01-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jas213\Desktop\anti2_3.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.1346 0.31855 -0.26262 H -1.77836 0.74359 0.65244 H -1.77703 -0.68594 -0.35231 C -1.62197 1.15391 -1.45046 H -1.97822 0.72887 -2.36552 H -1.97955 2.1584 -1.36077 C -0.08197 1.1553 -1.4504 H 0.45074 1.61961 -0.64695 C 0.60084 0.57047 -2.46446 H 0.07394 0.12713 -3.28344 H 1.67052 0.55199 -2.44606 C -3.6746 0.31716 -0.26268 H -4.20731 -0.14715 -1.06613 C -4.35741 0.90199 0.75138 H -3.83022 1.36787 1.55756 H -5.42739 0.89785 0.74583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(4,7,9) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.8865 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.2269 estimate D2E/DX2 ! ! A17 A(7,9,11) 119.8865 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A19 A(1,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0 estimate D2E/DX2 ! ! D7 D(12,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(12,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -174.9 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 5.1 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -54.9 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 125.1 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 65.1 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -114.9 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -65.1 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 114.9 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 174.9 estimate D2E/DX2 ! ! D19 D(5,4,7,9) -5.1 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 54.9 estimate D2E/DX2 ! ! D21 D(6,4,7,9) -125.1 estimate D2E/DX2 ! ! D22 D(4,7,9,10) 1.6069 estimate D2E/DX2 ! ! D23 D(4,7,9,11) -178.3931 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -178.3931 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 1.6069 estimate D2E/DX2 ! ! D26 D(1,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(1,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.134602 0.318551 -0.262616 2 1 0 -1.778355 0.743590 0.652441 3 1 0 -1.777027 -0.685937 -0.352306 4 6 0 -1.621973 1.153911 -1.450465 5 1 0 -1.978219 0.728872 -2.365522 6 1 0 -1.979548 2.158398 -1.360774 7 6 0 -0.081973 1.155298 -1.450402 8 1 0 0.450740 1.619608 -0.646952 9 6 0 0.600838 0.570469 -2.464458 10 1 0 0.073943 0.127133 -3.283442 11 1 0 1.670521 0.551989 -2.446061 12 6 0 -3.674602 0.317164 -0.262679 13 1 0 -4.207315 -0.147146 -1.066130 14 6 0 -4.357413 0.901993 0.751377 15 1 0 -3.830223 1.367874 1.557557 16 1 0 -5.427391 0.897851 0.745828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468845 3.024610 1.070000 1.747303 7 C 2.514810 2.732978 2.732978 1.540000 2.148263 8 H 2.919667 2.724829 3.219519 2.271265 3.105920 9 C 3.520541 3.924996 3.419647 2.511867 2.585811 10 H 3.746959 4.393427 3.560720 2.700038 2.327238 11 H 4.393277 4.640277 4.219225 3.491996 3.653913 12 C 1.540000 2.148263 2.148263 2.514809 2.732977 13 H 2.271265 3.105920 2.589621 2.919667 2.724829 14 C 2.511867 2.585811 3.224598 3.520541 3.924996 15 H 2.699859 2.327902 3.475821 3.737692 4.385064 16 H 3.492135 3.653489 4.127885 4.401190 4.648208 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.589621 1.070000 0.000000 9 C 3.224598 1.355200 2.103938 0.000000 10 H 3.469800 2.107479 3.052956 1.070000 0.000000 11 H 4.132965 2.103938 2.421667 1.070000 1.852234 12 C 2.732977 3.875582 4.343094 4.815743 4.817956 13 H 3.219518 4.343094 4.999460 5.058521 4.829168 14 C 3.419646 4.815743 5.058521 5.919102 6.042937 15 H 3.544938 4.810653 4.821812 6.037116 6.341705 16 H 4.232537 5.784738 6.083847 6.837592 6.862484 11 12 13 14 15 11 H 0.000000 12 C 5.778636 0.000000 13 H 6.077989 1.070000 0.000000 14 C 6.832430 1.355200 2.103938 0.000000 15 H 6.852212 2.107479 3.053066 1.070000 0.000000 16 H 7.790258 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528468 0.157823 0.537319 2 1 0 -0.664012 1.217107 0.603988 3 1 0 -0.199557 -0.219875 1.482867 4 6 0 0.528469 -0.157823 -0.537322 5 1 0 0.664014 -1.217107 -0.603991 6 1 0 0.199557 0.219876 -1.482870 7 6 0 1.863709 0.507505 -0.155127 8 1 0 1.937707 1.574450 -0.122687 9 6 0 2.945320 -0.253700 0.140259 10 1 0 2.884632 -1.320528 0.084627 11 1 0 3.863146 0.213722 0.430107 12 6 0 -1.863708 -0.507505 0.155123 13 1 0 -1.937706 -1.574450 0.122683 14 6 0 -2.945319 0.253700 -0.140262 15 1 0 -2.877426 1.321102 -0.109532 16 1 0 -3.870373 -0.214298 -0.405125 --------------------------------------------------------------------- Rotational constants (GHZ): 15.0660977 1.3762935 1.3523325 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 212.2372002477 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= 9.62D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4722460. 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) = -231.684515883 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0025 ********************************************************************** 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 -- -11.17802 -11.17779 -11.16588 -11.16565 -11.16077 Alpha occ. eigenvalues -- -11.16071 -1.09396 -1.04173 -0.96969 -0.85933 Alpha occ. eigenvalues -- -0.76667 -0.75519 -0.65963 -0.63359 -0.60923 Alpha occ. eigenvalues -- -0.55996 -0.55807 -0.52931 -0.51003 -0.49009 Alpha occ. eigenvalues -- -0.45767 -0.36204 -0.34546 Alpha virt. eigenvalues -- 0.17766 0.18767 0.28352 0.28920 0.30381 Alpha virt. eigenvalues -- 0.32138 0.33343 0.34547 0.37277 0.37697 Alpha virt. eigenvalues -- 0.38745 0.38785 0.43511 0.49980 0.51778 Alpha virt. eigenvalues -- 0.57596 0.58742 0.86089 0.91636 0.93771 Alpha virt. eigenvalues -- 0.94754 0.98529 0.99274 1.00168 1.02475 Alpha virt. eigenvalues -- 1.09029 1.09600 1.10160 1.10330 1.11859 Alpha virt. eigenvalues -- 1.19211 1.22999 1.26658 1.30664 1.33038 Alpha virt. eigenvalues -- 1.36926 1.38359 1.39403 1.39873 1.40559 Alpha virt. eigenvalues -- 1.42988 1.46910 1.62231 1.66473 1.74131 Alpha virt. eigenvalues -- 1.77276 1.79376 1.98737 2.15341 2.22323 Alpha virt. eigenvalues -- 2.51204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.461917 0.393574 0.382631 0.225683 -0.045637 -0.048252 2 H 0.393574 0.490762 -0.021418 -0.045590 0.002968 -0.000953 3 H 0.382631 -0.021418 0.493907 -0.048292 -0.000944 0.003384 4 C 0.225683 -0.045590 -0.048292 5.462590 0.393557 0.382338 5 H -0.045637 0.002968 -0.000944 0.393557 0.490893 -0.021372 6 H -0.048252 -0.000953 0.003384 0.382338 -0.021372 0.494742 7 C -0.087367 -0.000368 0.000873 0.280781 -0.045927 -0.044512 8 H -0.000227 0.001074 0.000216 -0.031862 0.001701 -0.000124 9 C 0.001224 0.000160 0.001032 -0.084445 0.000975 0.001188 10 H 0.000081 0.000003 0.000069 -0.002031 0.002114 0.000087 11 H -0.000080 0.000000 -0.000011 0.002691 0.000090 -0.000059 12 C 0.281157 -0.045915 -0.044352 -0.087584 -0.000367 0.000784 13 H -0.031837 0.001699 -0.000187 -0.000140 0.001070 0.000209 14 C -0.084394 0.000961 0.001139 0.001332 0.000158 0.001006 15 H -0.002033 0.002097 0.000080 0.000096 0.000002 0.000070 16 H 0.002683 0.000089 -0.000058 -0.000080 0.000000 -0.000010 7 8 9 10 11 12 1 C -0.087367 -0.000227 0.001224 0.000081 -0.000080 0.281157 2 H -0.000368 0.001074 0.000160 0.000003 0.000000 -0.045915 3 H 0.000873 0.000216 0.001032 0.000069 -0.000011 -0.044352 4 C 0.280781 -0.031862 -0.084445 -0.002031 0.002691 -0.087584 5 H -0.045927 0.001701 0.000975 0.002114 0.000090 -0.000367 6 H -0.044512 -0.000124 0.001188 0.000087 -0.000059 0.000784 7 C 5.285441 0.397323 0.535144 -0.053120 -0.051602 0.004921 8 H 0.397323 0.447086 -0.039037 0.001981 -0.001270 -0.000027 9 C 0.535144 -0.039037 5.213165 0.399490 0.393470 -0.000070 10 H -0.053120 0.001981 0.399490 0.463147 -0.019042 -0.000002 11 H -0.051602 -0.001270 0.393470 -0.019042 0.465960 0.000001 12 C 0.004921 -0.000027 -0.000070 -0.000002 0.000001 5.285179 13 H -0.000029 0.000000 0.000002 0.000000 0.000000 0.397317 14 C -0.000073 0.000002 0.000000 0.000000 0.000000 0.534972 15 H -0.000003 0.000000 0.000000 0.000000 0.000000 -0.053125 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051581 13 14 15 16 1 C -0.031837 -0.084394 -0.002033 0.002683 2 H 0.001699 0.000961 0.002097 0.000089 3 H -0.000187 0.001139 0.000080 -0.000058 4 C -0.000140 0.001332 0.000096 -0.000080 5 H 0.001070 0.000158 0.000002 0.000000 6 H 0.000209 0.001006 0.000070 -0.000010 7 C -0.000029 -0.000073 -0.000003 0.000001 8 H 0.000000 0.000002 0.000000 0.000000 9 C 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.397317 0.534972 -0.053125 -0.051581 13 H 0.447051 -0.039027 0.001980 -0.001271 14 C -0.039027 5.213176 0.399518 0.393504 15 H 0.001980 0.399518 0.463135 -0.019033 16 H -0.001271 0.393504 -0.019033 0.465827 Mulliken charges: 1 1 C -0.449122 2 H 0.220855 3 H 0.231932 4 C -0.449044 5 H 0.220718 6 H 0.231474 7 C -0.221485 8 H 0.223165 9 C -0.422297 10 H 0.207224 11 H 0.209851 12 C -0.221307 13 H 0.223166 14 C -0.422273 15 H 0.207215 16 H 0.209928 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003664 4 C 0.003149 7 C 0.001680 9 C -0.005222 12 C 0.001858 14 C -0.005130 Electronic spatial extent (au): = 906.5016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0026 Y= 0.0000 Z= 0.0021 Tot= 0.0034 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4929 YY= -35.7362 ZZ= -42.2807 XY= 0.2381 XZ= 1.6050 YZ= -0.0673 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3230 YY= 3.4337 ZZ= -3.1108 XY= 0.2381 XZ= 1.6050 YZ= -0.0673 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1943 YYY= 0.0044 ZZZ= 0.0250 XYY= 0.0076 XXY= -0.0778 XXZ= 0.1621 XZZ= 0.0749 YZZ= 0.0140 YYZ= -0.0526 XYZ= 0.1230 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1022.0888 YYYY= -95.6721 ZZZZ= -87.7031 XXXY= 7.5215 XXXZ= 35.8717 YYYX= -0.4119 YYYZ= 0.3879 ZZZX= 0.9148 ZZZY= -1.1946 XXYY= -181.5481 XXZZ= -217.4276 YYZZ= -34.1341 XXYZ= 2.5291 YYXZ= 0.2513 ZZXY= -0.1252 N-N= 2.122372002477D+02 E-N=-9.625385512891D+02 KE= 2.311160097552D+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 -0.030247693 0.003671426 -0.014848732 2 1 0.002413803 0.001644345 0.008974613 3 1 0.005810925 -0.008979446 -0.000471749 4 6 0.030439691 -0.002612965 0.014273508 5 1 -0.002427609 -0.001679261 -0.008975472 6 1 -0.006008757 0.008953390 0.000535253 7 6 0.005047011 -0.024394323 -0.052237773 8 1 -0.002243197 0.001227435 0.004823435 9 6 -0.020230722 0.024279565 0.043843999 10 1 0.002859392 -0.002449733 -0.002926744 11 1 0.002301295 -0.002149027 -0.004996492 12 6 -0.005048378 0.024408173 0.052177923 13 1 0.002239777 -0.002178357 -0.004263410 14 6 0.020249682 -0.024368042 -0.043817562 15 1 -0.002874073 0.001413924 0.003519063 16 1 -0.002281148 0.003212896 0.004390138 ------------------------------------------------------------------- Cartesian Forces: Max 0.052237773 RMS 0.017915530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042993665 RMS 0.008998680 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.41089022D-02 EMin= 2.36824041D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03148145 RMS(Int)= 0.00086697 Iteration 2 RMS(Cart)= 0.00126870 RMS(Int)= 0.00013652 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00013652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00913 0.00000 0.02363 0.02363 2.04564 R2 2.02201 0.01041 0.00000 0.02694 0.02694 2.04895 R3 2.91018 0.00824 0.00000 0.02755 0.02755 2.93772 R4 2.91018 -0.01229 0.00000 -0.04106 -0.04106 2.86912 R5 2.02201 0.00915 0.00000 0.02368 0.02368 2.04569 R6 2.02201 0.01046 0.00000 0.02706 0.02706 2.04907 R7 2.91018 -0.01227 0.00000 -0.04100 -0.04100 2.86918 R8 2.02201 0.00304 0.00000 0.00786 0.00786 2.02987 R9 2.56096 -0.04296 0.00000 -0.07764 -0.07764 2.48332 R10 2.02201 0.00185 0.00000 0.00478 0.00478 2.02679 R11 2.02201 0.00225 0.00000 0.00583 0.00583 2.02783 R12 2.02201 0.00303 0.00000 0.00785 0.00785 2.02985 R13 2.56096 -0.04299 0.00000 -0.07769 -0.07769 2.48327 R14 2.02201 0.00185 0.00000 0.00479 0.00479 2.02680 R15 2.02201 0.00225 0.00000 0.00581 0.00581 2.02782 A1 1.91063 0.00002 0.00000 -0.01732 -0.01738 1.89326 A2 1.91063 -0.00005 0.00000 0.00660 0.00658 1.91722 A3 1.91063 -0.00347 0.00000 -0.01603 -0.01627 1.89436 A4 1.91063 -0.00343 0.00000 -0.01710 -0.01731 1.89332 A5 1.91063 -0.00040 0.00000 0.00724 0.00729 1.91792 A6 1.91063 0.00733 0.00000 0.03660 0.03647 1.94710 A7 1.91063 0.00001 0.00000 0.00609 0.00608 1.91671 A8 1.91063 -0.00341 0.00000 -0.01717 -0.01741 1.89322 A9 1.91063 0.00693 0.00000 0.03480 0.03468 1.94531 A10 1.91063 -0.00003 0.00000 -0.01713 -0.01718 1.89346 A11 1.91063 -0.00339 0.00000 -0.01611 -0.01631 1.89432 A12 1.91063 -0.00011 0.00000 0.00953 0.00958 1.92021 A13 2.09241 -0.01161 0.00000 -0.05605 -0.05613 2.03628 A14 2.09836 0.01447 0.00000 0.06180 0.06172 2.16007 A15 2.09241 -0.00286 0.00000 -0.00575 -0.00584 2.08658 A16 2.09836 0.00221 0.00000 0.01267 0.01267 2.11103 A17 2.09241 0.00438 0.00000 0.02517 0.02517 2.11758 A18 2.09241 -0.00659 0.00000 -0.03784 -0.03784 2.05458 A19 2.09241 -0.01160 0.00000 -0.05596 -0.05605 2.03637 A20 2.09836 0.01445 0.00000 0.06172 0.06163 2.15999 A21 2.09241 -0.00285 0.00000 -0.00576 -0.00585 2.08656 A22 2.09836 0.00221 0.00000 0.01270 0.01270 2.11105 A23 2.09241 0.00438 0.00000 0.02514 0.02514 2.11756 A24 2.09241 -0.00659 0.00000 -0.03784 -0.03784 2.05458 D1 3.14159 -0.00003 0.00000 -0.00021 -0.00022 3.14137 D2 -1.04720 -0.00214 0.00000 -0.02797 -0.02798 -1.07517 D3 1.04720 -0.00013 0.00000 -0.00551 -0.00573 1.04147 D4 1.04720 0.00208 0.00000 0.02743 0.02743 1.07462 D5 -3.14159 -0.00004 0.00000 -0.00034 -0.00033 3.14126 D6 -1.04720 0.00198 0.00000 0.02213 0.02192 -1.02528 D7 -1.04720 0.00018 0.00000 0.00662 0.00683 -1.04037 D8 1.04720 -0.00194 0.00000 -0.02115 -0.02092 1.02627 D9 3.14159 0.00008 0.00000 0.00132 0.00133 -3.14027 D10 -3.05258 0.00130 0.00000 0.00818 0.00823 -3.04435 D11 0.08901 0.00197 0.00000 0.03344 0.03322 0.12223 D12 -0.95819 -0.00105 0.00000 -0.01841 -0.01839 -0.97658 D13 2.18341 -0.00038 0.00000 0.00685 0.00660 2.19000 D14 1.13621 -0.00100 0.00000 -0.01251 -0.01217 1.12404 D15 -2.00538 -0.00034 0.00000 0.01276 0.01281 -1.99257 D16 -1.13621 0.00093 0.00000 0.00928 0.00894 -1.12727 D17 2.00538 0.00029 0.00000 -0.01545 -0.01552 1.98987 D18 3.05258 -0.00125 0.00000 -0.00962 -0.00969 3.04290 D19 -0.08901 -0.00190 0.00000 -0.03435 -0.03414 -0.12315 D20 0.95819 0.00093 0.00000 0.01540 0.01540 0.97358 D21 -2.18341 0.00028 0.00000 -0.00933 -0.00906 -2.19247 D22 0.02805 -0.00024 0.00000 -0.00138 -0.00119 0.02686 D23 -3.11355 -0.00021 0.00000 -0.00080 -0.00060 -3.11415 D24 -3.11355 -0.00089 0.00000 -0.02611 -0.02631 -3.13986 D25 0.02805 -0.00086 0.00000 -0.02552 -0.02572 0.00232 D26 0.00000 -0.00080 0.00000 -0.02400 -0.02420 -0.02420 D27 3.14159 -0.00085 0.00000 -0.02525 -0.02545 3.11614 D28 3.14159 -0.00013 0.00000 0.00126 0.00146 -3.14013 D29 0.00000 -0.00018 0.00000 0.00001 0.00021 0.00021 Item Value Threshold Converged? Maximum Force 0.042994 0.000450 NO RMS Force 0.008999 0.000300 NO Maximum Displacement 0.093836 0.001800 NO RMS Displacement 0.031175 0.001200 NO Predicted change in Energy=-7.412590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.148999 0.321979 -0.259097 2 1 0 -1.773630 0.728647 0.671246 3 1 0 -1.790397 -0.696429 -0.358422 4 6 0 -1.607430 1.153956 -1.455436 5 1 0 -1.982900 0.746758 -2.385537 6 1 0 -1.966381 2.172317 -1.356195 7 6 0 -0.089846 1.139767 -1.500058 8 1 0 0.421066 1.603905 -0.677037 9 6 0 0.607311 0.576400 -2.461043 10 1 0 0.120416 0.107991 -3.294017 11 1 0 1.680168 0.567862 -2.440690 12 6 0 -3.666542 0.333067 -0.213339 13 1 0 -4.177222 -0.129733 -1.037246 14 6 0 -4.363995 0.892880 0.749468 15 1 0 -3.877321 1.362456 1.581921 16 1 0 -5.436898 0.897792 0.730878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082506 0.000000 3 H 1.084258 1.758220 0.000000 4 C 1.554577 2.175152 2.158898 0.000000 5 H 2.174805 3.063992 2.495805 1.082532 0.000000 6 H 2.158872 2.496368 3.042405 1.084322 1.758420 7 C 2.539463 2.778256 2.750785 1.518306 2.126542 8 H 2.902282 2.720410 3.206808 2.218819 3.071274 9 C 3.537024 3.937422 3.433673 2.499979 2.596905 10 H 3.795626 4.438010 3.593886 2.731277 2.378507 11 H 4.413878 4.651743 4.240176 3.481743 3.667848 12 C 1.518273 2.126520 2.144954 2.540985 2.779251 13 H 2.218839 3.071322 2.545364 2.902855 2.720510 14 C 2.499868 2.596745 3.221293 3.539550 3.939445 15 H 2.731125 2.378353 3.515565 3.797554 4.439442 16 H 3.481651 3.667656 4.126147 4.417059 4.654564 6 7 8 9 10 6 H 0.000000 7 C 2.146681 0.000000 8 H 2.546419 1.074160 0.000000 9 C 3.223590 1.314116 2.067155 0.000000 10 H 3.517288 2.080159 3.029312 1.072530 0.000000 11 H 4.128889 2.084421 2.401914 1.073084 1.836430 12 C 2.753091 3.885764 4.305645 4.834998 4.886951 13 H 3.207644 4.304934 4.927423 5.041584 4.859960 14 C 3.437925 4.836286 5.043538 5.926333 6.088987 15 H 3.597235 4.888063 4.861823 6.088955 6.428870 16 H 4.245560 5.798844 6.066017 6.842815 6.907048 11 12 13 14 15 11 H 0.000000 12 C 5.796855 0.000000 13 H 6.063440 1.074152 0.000000 14 C 6.842123 1.314089 2.067117 0.000000 15 H 6.906408 2.080151 3.029292 1.072535 0.000000 16 H 7.798739 2.084376 2.401844 1.073076 1.836428 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544528 0.158914 0.529308 2 1 0 -0.677042 1.230154 0.611193 3 1 0 -0.210372 -0.220291 1.488557 4 6 0 0.545398 -0.158455 -0.532787 5 1 0 0.677691 -1.229790 -0.614132 6 1 0 0.210981 0.220512 -1.492111 7 6 0 1.879211 0.465948 -0.163575 8 1 0 1.919205 1.539110 -0.140255 9 6 0 2.950225 -0.229449 0.146672 10 1 0 2.935881 -1.301742 0.129302 11 1 0 3.867138 0.252993 0.426008 12 6 0 -1.878955 -0.465986 0.163304 13 1 0 -1.918269 -1.539132 0.138511 14 6 0 -2.951229 0.229096 -0.143155 15 1 0 -2.936786 1.301413 -0.127079 16 1 0 -3.869159 -0.253631 -0.418600 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7415141 1.3645099 1.3463176 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 212.9972546656 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= 9.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\anti2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007536 0.000729 -0.000855 Ang= 0.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722318. 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) = -231.692028855 A.U. after 11 cycles NFock= 11 Conv=0.20D-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 -0.006710033 -0.000244697 -0.002818127 2 1 0.002938165 -0.000078484 0.000347309 3 1 0.000888055 -0.000345021 0.000575284 4 6 0.006548312 0.000000118 0.002892083 5 1 -0.002928425 0.000127626 -0.000361464 6 1 -0.000682222 0.000331846 -0.000607118 7 6 -0.006179979 -0.000507474 0.001041704 8 1 -0.000709423 0.001140486 0.002105522 9 6 0.001039946 0.000461027 0.001166064 10 1 0.001844638 -0.001416847 -0.002097801 11 1 0.000076672 -0.000746126 -0.002213001 12 6 0.006178213 0.000844361 -0.001163844 13 1 0.000714529 -0.001261101 -0.002050497 14 6 -0.001084185 -0.000411712 -0.001159930 15 1 -0.001849381 0.001304244 0.002155396 16 1 -0.000084881 0.000801754 0.002188420 ------------------------------------------------------------------- Cartesian Forces: Max 0.006710033 RMS 0.002291616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004656593 RMS 0.001690940 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= -7.51D-03 DEPred=-7.41D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 5.0454D-01 6.7617D-01 Trust test= 1.01D+00 RLast= 2.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01247 0.01259 Eigenvalues --- 0.02678 0.02681 0.02681 0.02690 0.04100 Eigenvalues --- 0.04113 0.05299 0.05352 0.08989 0.09012 Eigenvalues --- 0.12622 0.12796 0.14604 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16034 0.20882 0.21988 Eigenvalues --- 0.22001 0.22548 0.27669 0.28519 0.28792 Eigenvalues --- 0.36694 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37418 Eigenvalues --- 0.53930 0.61910 RFO step: Lambda=-9.94772647D-04 EMin= 2.36824071D-03 Quartic linear search produced a step of 0.04120. Iteration 1 RMS(Cart)= 0.01868743 RMS(Int)= 0.00024767 Iteration 2 RMS(Cart)= 0.00027154 RMS(Int)= 0.00003693 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04564 0.00129 0.00097 0.00415 0.00513 2.05077 R2 2.04895 0.00057 0.00111 0.00222 0.00333 2.05228 R3 2.93772 -0.00215 0.00113 -0.00721 -0.00608 2.93165 R4 2.86912 -0.00386 -0.00169 -0.01498 -0.01667 2.85245 R5 2.04569 0.00128 0.00098 0.00413 0.00510 2.05079 R6 2.04907 0.00048 0.00112 0.00199 0.00310 2.05217 R7 2.86918 -0.00392 -0.00169 -0.01517 -0.01686 2.85232 R8 2.02987 0.00177 0.00032 0.00512 0.00544 2.03531 R9 2.48332 0.00460 -0.00320 0.00693 0.00373 2.48705 R10 2.02679 0.00141 0.00020 0.00405 0.00424 2.03103 R11 2.02783 0.00004 0.00024 0.00025 0.00049 2.02833 R12 2.02985 0.00178 0.00032 0.00514 0.00546 2.03532 R13 2.48327 0.00466 -0.00320 0.00704 0.00383 2.48710 R14 2.02680 0.00140 0.00020 0.00403 0.00423 2.03103 R15 2.02782 0.00005 0.00024 0.00028 0.00052 2.02834 A1 1.89326 -0.00083 -0.00072 -0.01108 -0.01191 1.88135 A2 1.91722 -0.00089 0.00027 -0.00869 -0.00845 1.90877 A3 1.89436 0.00237 -0.00067 0.02378 0.02310 1.91746 A4 1.89332 0.00060 -0.00071 -0.00212 -0.00287 1.89045 A5 1.91792 0.00047 0.00030 0.00297 0.00325 1.92118 A6 1.94710 -0.00173 0.00150 -0.00524 -0.00372 1.94338 A7 1.91671 -0.00093 0.00025 -0.00805 -0.00785 1.90887 A8 1.89322 0.00063 -0.00072 -0.00190 -0.00265 1.89057 A9 1.94531 -0.00144 0.00143 -0.00387 -0.00244 1.94287 A10 1.89346 -0.00080 -0.00071 -0.01118 -0.01198 1.88148 A11 1.89432 0.00231 -0.00067 0.02403 0.02336 1.91768 A12 1.92021 0.00022 0.00039 0.00053 0.00092 1.92113 A13 2.03628 -0.00323 -0.00231 -0.01937 -0.02172 2.01457 A14 2.16007 0.00289 0.00254 0.01500 0.01751 2.17758 A15 2.08658 0.00034 -0.00024 0.00469 0.00442 2.09099 A16 2.11103 0.00222 0.00052 0.01462 0.01513 2.12615 A17 2.11758 0.00121 0.00104 0.00831 0.00933 2.12691 A18 2.05458 -0.00344 -0.00156 -0.02292 -0.02449 2.03009 A19 2.03637 -0.00326 -0.00231 -0.01953 -0.02188 2.01448 A20 2.15999 0.00294 0.00254 0.01524 0.01773 2.17772 A21 2.08656 0.00033 -0.00024 0.00468 0.00439 2.09096 A22 2.11105 0.00222 0.00052 0.01458 0.01509 2.12614 A23 2.11756 0.00122 0.00104 0.00837 0.00939 2.12695 A24 2.05458 -0.00344 -0.00156 -0.02294 -0.02452 2.03006 D1 3.14137 0.00002 -0.00001 -0.00023 -0.00024 3.14113 D2 -1.07517 -0.00111 -0.00115 -0.01949 -0.02059 -1.09577 D3 1.04147 -0.00133 -0.00024 -0.02251 -0.02272 1.01875 D4 1.07462 0.00117 0.00113 0.01942 0.02050 1.09512 D5 3.14126 0.00004 -0.00001 0.00016 0.00014 3.14141 D6 -1.02528 -0.00017 0.00090 -0.00287 -0.00198 -1.02726 D7 -1.04037 0.00128 0.00028 0.02043 0.02068 -1.01969 D8 1.02627 0.00015 -0.00086 0.00117 0.00033 1.02660 D9 -3.14027 -0.00007 0.00005 -0.00186 -0.00180 3.14112 D10 -3.04435 -0.00030 0.00034 0.01020 0.01048 -3.03387 D11 0.12223 -0.00054 0.00137 -0.00840 -0.00700 0.11523 D12 -0.97658 0.00037 -0.00076 0.01261 0.01183 -0.96475 D13 2.19000 0.00014 0.00027 -0.00598 -0.00565 2.18435 D14 1.12404 0.00031 -0.00050 0.00853 0.00798 1.13201 D15 -1.99257 0.00008 0.00053 -0.01007 -0.00950 -2.00207 D16 -1.12727 -0.00029 0.00037 -0.00512 -0.00470 -1.13197 D17 1.98987 -0.00009 -0.00064 0.01068 0.01002 1.99988 D18 3.04290 0.00025 -0.00040 -0.00856 -0.00892 3.03397 D19 -0.12315 0.00045 -0.00141 0.00724 0.00579 -0.11736 D20 0.97358 -0.00029 0.00063 -0.00967 -0.00900 0.96458 D21 -2.19247 -0.00009 -0.00037 0.00613 0.00572 -2.18675 D22 0.02686 -0.00021 -0.00005 -0.01271 -0.01282 0.01404 D23 -3.11415 -0.00047 -0.00002 -0.02238 -0.02245 -3.13660 D24 -3.13986 -0.00006 -0.00108 0.00320 0.00217 -3.13768 D25 0.00232 -0.00031 -0.00106 -0.00646 -0.00747 -0.00514 D26 -0.02420 0.00013 -0.00100 0.01093 0.00999 -0.01421 D27 3.11614 0.00044 -0.00105 0.02239 0.02141 3.13755 D28 -3.14013 -0.00006 0.00006 -0.00786 -0.00786 3.13519 D29 0.00021 0.00024 0.00001 0.00361 0.00356 0.00377 Item Value Threshold Converged? Maximum Force 0.004657 0.000450 NO RMS Force 0.001691 0.000300 NO Maximum Displacement 0.057378 0.001800 NO RMS Displacement 0.018697 0.001200 NO Predicted change in Energy=-5.191712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.148261 0.323291 -0.259067 2 1 0 -1.743267 0.721679 0.665576 3 1 0 -1.794785 -0.698295 -0.363238 4 6 0 -1.608526 1.150293 -1.455511 5 1 0 -2.013102 0.751681 -2.380258 6 1 0 -1.962080 2.171815 -1.351554 7 6 0 -0.100077 1.126484 -1.502994 8 1 0 0.396248 1.598335 -0.671710 9 6 0 0.611957 0.572955 -2.461486 10 1 0 0.150539 0.096656 -3.307285 11 1 0 1.685169 0.579342 -2.445922 12 6 0 -3.656743 0.347202 -0.210570 13 1 0 -4.153580 -0.124520 -1.041624 14 6 0 -4.368255 0.898526 0.749616 15 1 0 -3.906353 1.372648 1.596369 16 1 0 -5.441484 0.891524 0.735054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085218 0.000000 3 H 1.086017 1.754263 0.000000 4 C 1.551362 2.168150 2.155233 0.000000 5 H 2.168233 3.057910 2.493684 1.085232 0.000000 6 H 2.155281 2.493910 3.040113 1.085963 1.754314 7 C 2.527357 2.750752 2.738777 1.509385 2.137694 8 H 2.875855 2.671026 3.189089 2.198683 3.072609 9 C 3.540027 3.917616 3.436732 2.505165 2.632390 10 H 3.824589 4.445310 3.617132 2.762884 2.443313 11 H 4.420756 4.632046 4.252059 3.486449 3.702867 12 C 1.509450 2.137582 2.140854 2.527849 2.751854 13 H 2.198689 3.072491 2.520583 2.876413 2.672323 14 C 2.505336 2.632281 3.226613 3.541480 3.919747 15 H 2.763093 2.443170 3.547899 3.826673 4.447871 16 H 3.486614 3.702767 4.127006 4.422341 4.634493 6 7 8 9 10 6 H 0.000000 7 C 2.140726 0.000000 8 H 2.520472 1.077040 0.000000 9 C 3.227068 1.316090 2.073941 0.000000 10 H 3.548849 2.092563 3.043299 1.074775 0.000000 11 H 4.127474 2.091789 2.418159 1.073344 1.824834 12 C 2.739149 3.863614 4.266699 4.831085 4.914042 13 H 3.189339 4.267173 4.879140 5.021237 4.869043 14 C 3.438875 4.831518 5.020995 5.934618 6.125434 15 H 3.620652 4.914712 4.869035 6.125425 6.490944 16 H 4.254331 5.796093 6.046295 6.852992 6.945721 11 12 13 14 15 11 H 0.000000 12 C 5.795404 0.000000 13 H 6.046360 1.077042 0.000000 14 C 6.852539 1.316118 2.073946 0.000000 15 H 6.945112 2.092576 3.043295 1.074772 0.000000 16 H 7.810585 2.091839 2.418186 1.073350 1.824820 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543032 0.163994 0.528026 2 1 0 -0.649761 1.240718 0.611531 3 1 0 -0.207751 -0.211880 1.490180 4 6 0 0.543570 -0.164744 -0.529306 5 1 0 0.650709 -1.241462 -0.612549 6 1 0 0.208329 0.210902 -1.491501 7 6 0 1.870007 0.456230 -0.164343 8 1 0 1.890776 1.533059 -0.159566 9 6 0 2.955294 -0.220373 0.146229 10 1 0 2.971886 -1.295018 0.148404 11 1 0 3.874688 0.270226 0.403316 12 6 0 -1.870004 -0.456158 0.163341 13 1 0 -1.891328 -1.532978 0.158410 14 6 0 -2.955741 0.221023 -0.144498 15 1 0 -2.972444 1.295666 -0.144251 16 1 0 -3.875668 -0.269073 -0.400666 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9072665 1.3644771 1.3470684 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 213.1112778353 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\anti2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005236 -0.000472 -0.000763 Ang= 0.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722238. 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) = -231.692518160 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 -0.000296248 0.000330932 0.000633515 2 1 0.000046383 -0.000309353 -0.000224463 3 1 -0.000358815 0.000275497 0.000233143 4 6 0.000265924 -0.000328081 -0.000594462 5 1 -0.000032055 0.000318129 0.000234797 6 1 0.000326564 -0.000248336 -0.000235253 7 6 -0.000505364 0.001003256 -0.000236327 8 1 0.000197151 -0.000282166 -0.000084748 9 6 0.000105813 0.000272659 -0.000104873 10 1 0.000039565 0.000029078 0.000091702 11 1 0.000029905 -0.000351695 0.000171830 12 6 0.000513705 -0.001158653 0.000283846 13 1 -0.000203365 0.000382195 0.000029344 14 6 -0.000068212 -0.000326548 0.000110020 15 1 -0.000037250 0.000042564 -0.000129031 16 1 -0.000023700 0.000350521 -0.000179041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001158653 RMS 0.000347535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000952883 RMS 0.000220492 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.89D-04 DEPred=-5.19D-04 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 9.89D-02 DXNew= 8.4853D-01 2.9660D-01 Trust test= 9.42D-01 RLast= 9.89D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01262 0.01316 Eigenvalues --- 0.02677 0.02682 0.02688 0.02770 0.04009 Eigenvalues --- 0.04097 0.05249 0.05373 0.08954 0.09129 Eigenvalues --- 0.12435 0.12617 0.14825 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16128 0.20670 0.21960 Eigenvalues --- 0.22000 0.22560 0.27406 0.28519 0.29230 Eigenvalues --- 0.37053 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37254 0.37436 Eigenvalues --- 0.53930 0.61878 RFO step: Lambda=-5.84912727D-05 EMin= 2.36823847D-03 Quartic linear search produced a step of -0.04264. Iteration 1 RMS(Cart)= 0.00615161 RMS(Int)= 0.00004909 Iteration 2 RMS(Cart)= 0.00005922 RMS(Int)= 0.00001842 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05077 -0.00029 -0.00022 -0.00026 -0.00048 2.05028 R2 2.05228 -0.00040 -0.00014 -0.00074 -0.00088 2.05140 R3 2.93165 0.00095 0.00026 0.00255 0.00281 2.93446 R4 2.85245 -0.00019 0.00071 -0.00226 -0.00154 2.85090 R5 2.05079 -0.00030 -0.00022 -0.00031 -0.00053 2.05026 R6 2.05217 -0.00036 -0.00013 -0.00067 -0.00080 2.05137 R7 2.85232 -0.00014 0.00072 -0.00210 -0.00139 2.85094 R8 2.03531 -0.00010 -0.00023 0.00028 0.00005 2.03536 R9 2.48705 0.00000 -0.00016 0.00050 0.00034 2.48739 R10 2.03103 -0.00010 -0.00018 0.00016 -0.00002 2.03101 R11 2.02833 0.00003 -0.00002 0.00012 0.00010 2.02842 R12 2.03532 -0.00010 -0.00023 0.00029 0.00006 2.03537 R13 2.48710 -0.00005 -0.00016 0.00043 0.00027 2.48737 R14 2.03103 -0.00010 -0.00018 0.00016 -0.00002 2.03101 R15 2.02834 0.00002 -0.00002 0.00010 0.00008 2.02842 A1 1.88135 -0.00008 0.00051 -0.00286 -0.00234 1.87901 A2 1.90877 -0.00002 0.00036 0.00043 0.00079 1.90955 A3 1.91746 0.00009 -0.00098 0.00422 0.00323 1.92069 A4 1.89045 0.00017 0.00012 0.00054 0.00067 1.89112 A5 1.92118 -0.00032 -0.00014 -0.00315 -0.00328 1.91789 A6 1.94338 0.00016 0.00016 0.00064 0.00080 1.94418 A7 1.90887 -0.00003 0.00033 0.00041 0.00074 1.90960 A8 1.89057 0.00014 0.00011 0.00050 0.00061 1.89118 A9 1.94287 0.00023 0.00010 0.00113 0.00123 1.94410 A10 1.88148 -0.00008 0.00051 -0.00300 -0.00249 1.87899 A11 1.91768 0.00006 -0.00100 0.00399 0.00299 1.92068 A12 1.92113 -0.00032 -0.00004 -0.00320 -0.00324 1.91789 A13 2.01457 0.00022 0.00093 -0.00075 0.00014 2.01470 A14 2.17758 0.00011 -0.00075 0.00214 0.00134 2.17893 A15 2.09099 -0.00034 -0.00019 -0.00153 -0.00177 2.08923 A16 2.12615 -0.00002 -0.00064 0.00139 0.00073 2.12688 A17 2.12691 0.00004 -0.00040 0.00117 0.00075 2.12767 A18 2.03009 -0.00001 0.00104 -0.00248 -0.00145 2.02863 A19 2.01448 0.00024 0.00093 -0.00064 0.00022 2.01471 A20 2.17772 0.00008 -0.00076 0.00200 0.00118 2.17890 A21 2.09096 -0.00032 -0.00019 -0.00150 -0.00175 2.08921 A22 2.12614 -0.00002 -0.00064 0.00143 0.00076 2.12690 A23 2.12695 0.00003 -0.00040 0.00113 0.00070 2.12765 A24 2.03006 -0.00001 0.00105 -0.00244 -0.00142 2.02863 D1 3.14113 0.00000 0.00001 0.00036 0.00037 3.14150 D2 -1.09577 -0.00003 0.00088 -0.00272 -0.00185 -1.09762 D3 1.01875 -0.00019 0.00097 -0.00567 -0.00470 1.01405 D4 1.09512 0.00002 -0.00087 0.00323 0.00236 1.09748 D5 3.14141 -0.00001 -0.00001 0.00015 0.00014 3.14155 D6 -1.02726 -0.00017 0.00008 -0.00280 -0.00272 -1.02997 D7 -1.01969 0.00021 -0.00088 0.00638 0.00550 -1.01419 D8 1.02660 0.00017 -0.00001 0.00329 0.00328 1.02988 D9 3.14112 0.00001 0.00008 0.00035 0.00042 3.14154 D10 -3.03387 -0.00005 -0.00045 -0.01613 -0.01658 -3.05045 D11 0.11523 0.00026 0.00030 0.00511 0.00541 0.12065 D12 -0.96475 -0.00029 -0.00050 -0.01898 -0.01948 -0.98423 D13 2.18435 0.00002 0.00024 0.00227 0.00251 2.18686 D14 1.13201 -0.00018 -0.00034 -0.01996 -0.02031 1.11171 D15 -2.00207 0.00012 0.00041 0.00128 0.00169 -2.00038 D16 -1.13197 0.00016 0.00020 0.01864 0.01885 -1.11312 D17 1.99988 -0.00009 -0.00043 0.00138 0.00095 2.00083 D18 3.03397 0.00001 0.00038 0.01468 0.01506 3.04903 D19 -0.11736 -0.00024 -0.00025 -0.00259 -0.00284 -0.12020 D20 0.96458 0.00027 0.00038 0.01788 0.01826 0.98284 D21 -2.18675 0.00002 -0.00024 0.00061 0.00037 -2.18638 D22 0.01404 0.00011 0.00055 0.00786 0.00840 0.02244 D23 -3.13660 0.00046 0.00096 0.01951 0.02047 -3.11613 D24 -3.13768 -0.00015 -0.00009 -0.01011 -0.01020 3.13530 D25 -0.00514 0.00021 0.00032 0.00155 0.00187 -0.00327 D26 -0.01421 -0.00007 -0.00043 -0.00782 -0.00825 -0.02246 D27 3.13755 -0.00050 -0.00091 -0.02187 -0.02277 3.11477 D28 3.13519 0.00024 0.00034 0.01428 0.01461 -3.13338 D29 0.00377 -0.00018 -0.00015 0.00024 0.00008 0.00385 Item Value Threshold Converged? Maximum Force 0.000953 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.016735 0.001800 NO RMS Displacement 0.006143 0.001200 NO Predicted change in Energy=-3.035320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.146511 0.323541 -0.255793 2 1 0 -1.738992 0.723428 0.666793 3 1 0 -1.792247 -0.697581 -0.356945 4 6 0 -1.610138 1.148437 -1.457122 5 1 0 -2.017553 0.748533 -2.379734 6 1 0 -1.964405 2.169553 -1.356053 7 6 0 -0.102419 1.130907 -1.507177 8 1 0 0.393599 1.592170 -0.669755 9 6 0 0.611866 0.577915 -2.464554 10 1 0 0.153082 0.103280 -3.312701 11 1 0 1.684994 0.573049 -2.441096 12 6 0 -3.654207 0.341066 -0.205601 13 1 0 -4.150314 -0.118976 -1.043650 14 6 0 -4.368372 0.894461 0.751613 15 1 0 -3.909501 1.369452 1.599516 16 1 0 -5.441482 0.900379 0.727654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084964 0.000000 3 H 1.085553 1.752182 0.000000 4 C 1.552850 2.169851 2.156696 0.000000 5 H 2.169880 3.059339 2.496736 1.084953 0.000000 6 H 2.156733 2.496797 3.041105 1.085541 1.752154 7 C 2.529054 2.751465 2.742612 1.508651 2.138996 8 H 2.869311 2.662521 3.180996 2.198138 3.073989 9 C 3.542877 3.918296 3.442189 2.505537 2.636313 10 H 3.831623 4.449821 3.627972 2.764864 2.449170 11 H 4.417945 4.626583 4.248458 3.486714 3.707211 12 C 1.508633 2.139000 2.137425 2.529105 2.751640 13 H 2.198128 3.074042 2.523258 2.868761 2.662023 14 C 2.505491 2.636302 3.224891 3.542721 3.918288 15 H 2.764821 2.449169 3.547271 3.831312 4.449656 16 H 3.486653 3.707216 4.128771 4.417463 4.626253 6 7 8 9 10 6 H 0.000000 7 C 2.137432 0.000000 8 H 2.522808 1.077067 0.000000 9 C 3.224788 1.316272 2.073079 0.000000 10 H 3.547070 2.093135 3.042993 1.074763 0.000000 11 H 4.128469 2.092428 2.417428 1.073396 1.824043 12 C 2.742688 3.864343 4.262093 4.833047 4.919966 13 H 3.180120 4.261751 4.869802 5.018265 4.870032 14 C 3.441973 4.832846 5.018312 5.936894 6.130919 15 H 3.627527 4.919585 4.869894 6.130738 6.499050 16 H 4.247671 5.792513 6.039826 6.851073 6.946870 11 12 13 14 15 11 H 0.000000 12 C 5.792955 0.000000 13 H 6.040081 1.077073 0.000000 14 C 6.851273 1.316259 2.073059 0.000000 15 H 6.946883 2.093131 3.042981 1.074764 0.000000 16 H 7.806074 2.092403 2.417379 1.073394 1.824044 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543905 0.172783 0.526582 2 1 0 -0.648025 1.250443 0.596962 3 1 0 -0.210603 -0.189734 1.494009 4 6 0 0.543830 -0.172893 -0.526359 5 1 0 0.648052 -1.250535 -0.596709 6 1 0 0.210567 0.189555 -1.493812 7 6 0 1.870269 0.452972 -0.172972 8 1 0 1.886902 1.529899 -0.167939 9 6 0 2.956848 -0.217628 0.146737 10 1 0 2.977459 -1.292127 0.158652 11 1 0 3.871335 0.277429 0.412837 12 6 0 -1.870393 -0.452968 0.173254 13 1 0 -1.886759 -1.529898 0.166871 14 6 0 -2.956778 0.217733 -0.146849 15 1 0 -2.977181 1.292233 -0.159153 16 1 0 -3.870973 -0.277254 -0.414075 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9021849 1.3636147 1.3464906 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 213.0862626041 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\anti2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.006164 0.000034 -0.000112 Ang= 0.71 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692520756 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 0.000391491 -0.000603084 0.000406833 2 1 -0.000185699 0.000019325 -0.000086679 3 1 0.000197158 -0.000007877 -0.000088814 4 6 -0.000382183 0.000549357 -0.000383158 5 1 0.000179953 -0.000028987 0.000083655 6 1 -0.000191306 0.000016335 0.000093931 7 6 0.000179359 -0.000976508 0.000418034 8 1 0.000066164 0.000218597 -0.000271391 9 6 -0.000050184 -0.000309090 0.000126715 10 1 -0.000094127 0.000183810 0.000041172 11 1 -0.000002485 0.000352381 -0.000041597 12 6 -0.000174065 0.001117066 -0.000511663 13 1 -0.000064318 -0.000294375 0.000314599 14 6 0.000037634 0.000381018 -0.000150730 15 1 0.000093267 -0.000235686 -0.000012512 16 1 -0.000000659 -0.000382281 0.000061605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001117066 RMS 0.000327117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484223 RMS 0.000164552 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.60D-06 DEPred=-3.04D-05 R= 8.55D-02 Trust test= 8.55D-02 RLast= 5.99D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00240 0.01262 0.01716 Eigenvalues --- 0.02673 0.02681 0.02688 0.03576 0.04083 Eigenvalues --- 0.04404 0.05212 0.05368 0.08970 0.09218 Eigenvalues --- 0.12628 0.12711 0.14668 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16064 0.20154 0.21954 Eigenvalues --- 0.22001 0.22888 0.27139 0.28519 0.29233 Eigenvalues --- 0.36954 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37265 0.37412 Eigenvalues --- 0.53930 0.61748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.64914319D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.52279 0.47721 Iteration 1 RMS(Cart)= 0.00279677 RMS(Int)= 0.00001228 Iteration 2 RMS(Cart)= 0.00001559 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05028 -0.00014 0.00023 -0.00056 -0.00033 2.04995 R2 2.05140 0.00008 0.00042 -0.00042 0.00000 2.05139 R3 2.93446 -0.00015 -0.00134 0.00131 -0.00003 2.93443 R4 2.85090 0.00010 0.00074 -0.00017 0.00057 2.85147 R5 2.05026 -0.00013 0.00025 -0.00057 -0.00032 2.04994 R6 2.05137 0.00009 0.00038 -0.00037 0.00001 2.05139 R7 2.85094 0.00010 0.00066 -0.00010 0.00056 2.85150 R8 2.03536 -0.00009 -0.00002 -0.00023 -0.00026 2.03511 R9 2.48739 -0.00027 -0.00016 -0.00016 -0.00033 2.48707 R10 2.03101 -0.00007 0.00001 -0.00022 -0.00021 2.03080 R11 2.02842 0.00000 -0.00005 0.00003 -0.00002 2.02841 R12 2.03537 -0.00009 -0.00003 -0.00023 -0.00026 2.03511 R13 2.48737 -0.00024 -0.00013 -0.00018 -0.00031 2.48706 R14 2.03101 -0.00007 0.00001 -0.00022 -0.00021 2.03080 R15 2.02842 0.00000 -0.00004 0.00002 -0.00002 2.02841 A1 1.87901 -0.00001 0.00112 -0.00049 0.00063 1.87964 A2 1.90955 0.00013 -0.00038 0.00055 0.00018 1.90973 A3 1.92069 -0.00004 -0.00154 0.00031 -0.00124 1.91946 A4 1.89112 -0.00004 -0.00032 0.00035 0.00003 1.89116 A5 1.91789 0.00028 0.00157 -0.00039 0.00117 1.91906 A6 1.94418 -0.00031 -0.00038 -0.00033 -0.00071 1.94346 A7 1.90960 0.00012 -0.00035 0.00049 0.00014 1.90974 A8 1.89118 -0.00005 -0.00029 0.00029 0.00000 1.89119 A9 1.94410 -0.00028 -0.00059 -0.00009 -0.00067 1.94343 A10 1.87899 0.00000 0.00119 -0.00054 0.00065 1.87964 A11 1.92068 -0.00004 -0.00143 0.00019 -0.00123 1.91944 A12 1.91789 0.00026 0.00155 -0.00037 0.00118 1.91907 A13 2.01470 0.00016 -0.00006 0.00116 0.00110 2.01580 A14 2.17893 -0.00008 -0.00064 0.00010 -0.00054 2.17839 A15 2.08923 -0.00008 0.00084 -0.00122 -0.00037 2.08886 A16 2.12688 -0.00010 -0.00035 -0.00033 -0.00068 2.12621 A17 2.12767 -0.00009 -0.00036 -0.00014 -0.00050 2.12717 A18 2.02863 0.00019 0.00069 0.00048 0.00117 2.02981 A19 2.01471 0.00016 -0.00011 0.00121 0.00111 2.01582 A20 2.17890 -0.00007 -0.00056 0.00003 -0.00052 2.17838 A21 2.08921 -0.00008 0.00084 -0.00120 -0.00036 2.08885 A22 2.12690 -0.00010 -0.00036 -0.00032 -0.00068 2.12622 A23 2.12765 -0.00009 -0.00033 -0.00016 -0.00049 2.12716 A24 2.02863 0.00019 0.00068 0.00049 0.00117 2.02981 D1 3.14150 0.00000 -0.00018 0.00023 0.00005 3.14155 D2 -1.09762 0.00004 0.00088 0.00003 0.00091 -1.09671 D3 1.01405 0.00016 0.00224 -0.00029 0.00196 1.01600 D4 1.09748 -0.00004 -0.00113 0.00031 -0.00082 1.09666 D5 3.14155 0.00000 -0.00007 0.00010 0.00004 3.14158 D6 -1.02997 0.00012 0.00130 -0.00021 0.00108 -1.02889 D7 -1.01419 -0.00016 -0.00262 0.00077 -0.00185 -1.01604 D8 1.02988 -0.00012 -0.00156 0.00057 -0.00099 1.02888 D9 3.14154 0.00000 -0.00020 0.00025 0.00005 3.14159 D10 -3.05045 0.00011 0.00791 0.00089 0.00880 -3.04164 D11 0.12065 -0.00021 -0.00258 -0.00046 -0.00305 0.11759 D12 -0.98423 0.00025 0.00930 0.00024 0.00954 -0.97469 D13 2.18686 -0.00008 -0.00120 -0.00112 -0.00232 2.18455 D14 1.11171 0.00018 0.00969 0.00020 0.00990 1.12161 D15 -2.00038 -0.00015 -0.00081 -0.00115 -0.00196 -2.00234 D16 -1.11312 -0.00015 -0.00899 0.00038 -0.00862 -1.12174 D17 2.00083 0.00012 -0.00045 0.00182 0.00137 2.00221 D18 3.04903 -0.00009 -0.00719 -0.00032 -0.00751 3.04153 D19 -0.12020 0.00019 0.00135 0.00113 0.00249 -0.11771 D20 0.98284 -0.00022 -0.00872 0.00045 -0.00827 0.97457 D21 -2.18638 0.00005 -0.00017 0.00189 0.00172 -2.18466 D22 0.02244 -0.00003 -0.00401 0.00112 -0.00288 0.01956 D23 -3.11613 -0.00043 -0.00977 -0.00001 -0.00978 -3.12591 D24 3.13530 0.00026 0.00487 0.00266 0.00753 -3.14036 D25 -0.00327 -0.00014 -0.00089 0.00153 0.00063 -0.00264 D26 -0.02246 0.00000 0.00394 -0.00089 0.00304 -0.01942 D27 3.11477 0.00048 0.01087 0.00049 0.01135 3.12612 D28 -3.13338 -0.00034 -0.00697 -0.00234 -0.00930 3.14050 D29 0.00385 0.00014 -0.00004 -0.00096 -0.00099 0.00286 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.008201 0.001800 NO RMS Displacement 0.002797 0.001200 NO Predicted change in Energy=-1.462674D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.147488 0.323639 -0.256489 2 1 0 -1.741366 0.722801 0.666821 3 1 0 -1.794136 -0.697760 -0.358011 4 6 0 -1.609112 1.148893 -1.456655 5 1 0 -2.015196 0.749717 -2.379970 6 1 0 -1.962455 2.170295 -1.355165 7 6 0 -0.101089 1.128097 -1.505264 8 1 0 0.396084 1.594373 -0.671484 9 6 0 0.612221 0.575744 -2.463498 10 1 0 0.152055 0.102277 -3.311409 11 1 0 1.685420 0.576141 -2.443402 12 6 0 -3.655495 0.344407 -0.207834 13 1 0 -4.152700 -0.121758 -1.041662 14 6 0 -4.368775 0.896619 0.750496 15 1 0 -3.908592 1.370088 1.598398 16 1 0 -5.441975 0.896040 0.730524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084789 0.000000 3 H 1.085551 1.752443 0.000000 4 C 1.552834 2.169839 2.156706 0.000000 5 H 2.169842 3.059190 2.496473 1.084783 0.000000 6 H 2.156726 2.496507 3.041116 1.085547 1.752440 7 C 2.528704 2.751860 2.741597 1.508950 2.138244 8 H 2.873455 2.668219 3.185781 2.199035 3.073538 9 C 3.542660 3.919170 3.441721 2.505304 2.634495 10 H 3.830070 4.449316 3.626332 2.763553 2.446167 11 H 4.420127 4.630103 4.251939 3.486495 3.705227 12 C 1.508935 2.138246 2.138533 2.528723 2.751914 13 H 2.199034 3.073553 2.522297 2.873433 2.668232 14 C 2.505282 2.634481 3.224841 3.542725 3.919277 15 H 2.763538 2.446156 3.546047 3.830129 4.449406 16 H 3.486471 3.705209 4.126964 4.420241 4.630269 6 7 8 9 10 6 H 0.000000 7 C 2.138549 0.000000 8 H 2.522263 1.076932 0.000000 9 C 3.224895 1.316099 2.072591 0.000000 10 H 3.546088 2.092498 3.042220 1.074652 0.000000 11 H 4.127054 2.091977 2.416376 1.073387 1.824607 12 C 2.741646 3.864104 4.265288 4.832695 4.918154 13 H 3.185744 4.265281 4.875815 5.021215 4.871639 14 C 3.441865 4.832720 5.021232 5.936585 6.129270 15 H 3.626474 4.918166 4.871642 6.129252 6.496337 16 H 4.252162 5.794624 6.044520 6.852565 6.946974 11 12 13 14 15 11 H 0.000000 12 C 5.794552 0.000000 13 H 6.044467 1.076936 0.000000 14 C 6.852515 1.316094 2.072585 0.000000 15 H 6.946902 2.092499 3.042221 1.074653 0.000000 16 H 7.808706 2.091967 2.416357 1.073386 1.824607 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544054 0.170711 0.526900 2 1 0 -0.649476 1.247853 0.600500 3 1 0 -0.210809 -0.194997 1.493143 4 6 0 0.544069 -0.170740 -0.526993 5 1 0 0.649525 -1.247876 -0.600573 6 1 0 0.210848 0.194948 -1.493248 7 6 0 1.870338 0.453839 -0.169443 8 1 0 1.890158 1.530586 -0.167428 9 6 0 2.956580 -0.218588 0.146841 10 1 0 2.975673 -1.293041 0.154894 11 1 0 3.873224 0.275317 0.407572 12 6 0 -1.870333 -0.453838 0.169396 13 1 0 -1.890155 -1.530589 0.167256 14 6 0 -2.956601 0.218617 -0.146719 15 1 0 -2.975674 1.293071 -0.154772 16 1 0 -3.873312 -0.275271 -0.407241 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9106444 1.3636494 1.3464055 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 213.0896087906 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\anti2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001562 0.000019 0.000055 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535144 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 -0.000043871 -0.000054359 0.000040172 2 1 -0.000019198 0.000035930 -0.000029861 3 1 0.000030130 -0.000002070 -0.000043063 4 6 0.000055572 0.000057526 -0.000043942 5 1 0.000015987 -0.000037674 0.000027491 6 1 -0.000031747 0.000003239 0.000044868 7 6 -0.000054691 0.000027145 0.000030285 8 1 0.000009420 -0.000033036 0.000016555 9 6 0.000038878 -0.000008577 -0.000079134 10 1 -0.000009119 -0.000036221 0.000019303 11 1 -0.000007247 0.000018898 0.000014387 12 6 0.000051472 -0.000025119 -0.000036656 13 1 -0.000006977 0.000027212 -0.000011126 14 6 -0.000044220 0.000005902 0.000086423 15 1 0.000009236 0.000031271 -0.000017467 16 1 0.000006375 -0.000010067 -0.000018236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086423 RMS 0.000034992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063809 RMS 0.000020778 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.44D-05 DEPred=-1.46D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 4.2426D-01 9.0448D-02 Trust test= 9.84D-01 RLast= 3.01D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00239 0.01260 0.01749 Eigenvalues --- 0.02681 0.02687 0.02746 0.03814 0.04089 Eigenvalues --- 0.04362 0.05273 0.05369 0.08963 0.09177 Eigenvalues --- 0.12622 0.12700 0.14872 0.15772 0.15998 Eigenvalues --- 0.16000 0.16000 0.16073 0.20625 0.21950 Eigenvalues --- 0.22000 0.22940 0.27365 0.28519 0.29172 Eigenvalues --- 0.36618 0.37201 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37257 0.37384 Eigenvalues --- 0.53930 0.62752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.26632339D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80461 0.09883 0.09656 Iteration 1 RMS(Cart)= 0.00060234 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04995 -0.00002 0.00011 -0.00017 -0.00006 2.04989 R2 2.05139 0.00002 0.00009 -0.00006 0.00003 2.05142 R3 2.93443 -0.00002 -0.00027 0.00021 -0.00006 2.93437 R4 2.85147 -0.00002 0.00004 -0.00005 -0.00001 2.85146 R5 2.04994 -0.00002 0.00011 -0.00016 -0.00005 2.04989 R6 2.05139 0.00002 0.00007 -0.00004 0.00003 2.05142 R7 2.85150 -0.00002 0.00002 -0.00005 -0.00003 2.85147 R8 2.03511 0.00000 0.00005 -0.00005 -0.00001 2.03510 R9 2.48707 0.00006 0.00003 0.00005 0.00008 2.48715 R10 2.03080 0.00000 0.00004 -0.00004 0.00000 2.03080 R11 2.02841 -0.00001 -0.00001 -0.00001 -0.00002 2.02839 R12 2.03511 0.00000 0.00005 -0.00006 -0.00001 2.03510 R13 2.48706 0.00006 0.00004 0.00006 0.00010 2.48715 R14 2.03080 0.00000 0.00004 -0.00004 0.00000 2.03080 R15 2.02841 -0.00001 -0.00001 -0.00001 -0.00001 2.02839 A1 1.87964 0.00002 0.00010 0.00021 0.00031 1.87995 A2 1.90973 -0.00002 -0.00011 -0.00014 -0.00025 1.90949 A3 1.91946 -0.00001 -0.00007 -0.00010 -0.00017 1.91929 A4 1.89116 -0.00003 -0.00007 -0.00011 -0.00018 1.89097 A5 1.91906 0.00003 0.00009 0.00027 0.00035 1.91942 A6 1.94346 0.00001 0.00006 -0.00012 -0.00005 1.94341 A7 1.90974 -0.00002 -0.00010 -0.00016 -0.00026 1.90949 A8 1.89119 -0.00004 -0.00006 -0.00014 -0.00020 1.89098 A9 1.94343 0.00001 0.00001 -0.00006 -0.00004 1.94338 A10 1.87964 0.00002 0.00011 0.00020 0.00031 1.87996 A11 1.91944 -0.00001 -0.00005 -0.00011 -0.00016 1.91928 A12 1.91907 0.00003 0.00008 0.00028 0.00036 1.91943 A13 2.01580 0.00001 -0.00023 0.00033 0.00010 2.01591 A14 2.17839 0.00000 -0.00002 -0.00003 -0.00005 2.17834 A15 2.08886 -0.00001 0.00024 -0.00031 -0.00006 2.08880 A16 2.12621 0.00000 0.00006 -0.00007 -0.00001 2.12620 A17 2.12717 -0.00002 0.00003 -0.00017 -0.00015 2.12702 A18 2.02981 0.00002 -0.00009 0.00024 0.00016 2.02996 A19 2.01582 0.00001 -0.00024 0.00033 0.00009 2.01591 A20 2.17838 0.00000 -0.00001 -0.00003 -0.00004 2.17834 A21 2.08885 -0.00001 0.00024 -0.00030 -0.00006 2.08879 A22 2.12622 0.00000 0.00006 -0.00007 -0.00001 2.12620 A23 2.12716 -0.00002 0.00003 -0.00017 -0.00014 2.12702 A24 2.02981 0.00002 -0.00009 0.00024 0.00015 2.02996 D1 3.14155 0.00000 -0.00005 0.00007 0.00003 3.14158 D2 -1.09671 0.00000 0.00000 0.00014 0.00014 -1.09656 D3 1.01600 0.00002 0.00007 0.00035 0.00043 1.01643 D4 1.09666 0.00000 -0.00007 -0.00004 -0.00011 1.09655 D5 3.14158 0.00000 -0.00002 0.00003 0.00001 -3.14159 D6 -1.02889 0.00002 0.00005 0.00024 0.00029 -1.02860 D7 -1.01604 -0.00002 -0.00017 -0.00022 -0.00039 -1.01644 D8 1.02888 -0.00002 -0.00012 -0.00015 -0.00027 1.02861 D9 3.14159 0.00000 -0.00005 0.00006 0.00001 -3.14159 D10 -3.04164 -0.00003 -0.00012 0.00026 0.00014 -3.04151 D11 0.11759 -0.00002 0.00007 0.00046 0.00053 0.11813 D12 -0.97469 0.00002 0.00002 0.00061 0.00063 -0.97406 D13 2.18455 0.00003 0.00021 0.00082 0.00103 2.18557 D14 1.12161 0.00000 0.00003 0.00057 0.00060 1.12221 D15 -2.00234 0.00001 0.00022 0.00078 0.00100 -2.00135 D16 -1.12174 0.00000 -0.00014 -0.00041 -0.00055 -1.12229 D17 2.00221 -0.00001 -0.00036 -0.00065 -0.00101 2.00120 D18 3.04153 0.00003 0.00001 -0.00010 -0.00009 3.04144 D19 -0.11771 0.00002 -0.00021 -0.00033 -0.00055 -0.11825 D20 0.97457 -0.00002 -0.00015 -0.00045 -0.00059 0.97398 D21 -2.18466 -0.00003 -0.00037 -0.00068 -0.00105 -2.18572 D22 0.01956 -0.00003 -0.00025 -0.00052 -0.00077 0.01879 D23 -3.12591 0.00000 -0.00007 -0.00004 -0.00010 -3.12601 D24 -3.14036 -0.00004 -0.00049 -0.00076 -0.00125 3.14158 D25 -0.00264 -0.00001 -0.00030 -0.00027 -0.00058 -0.00322 D26 -0.01942 0.00003 0.00020 0.00044 0.00065 -0.01878 D27 3.12612 -0.00001 -0.00002 -0.00008 -0.00010 3.12602 D28 3.14050 0.00004 0.00041 0.00065 0.00106 3.14156 D29 0.00286 0.00001 0.00019 0.00012 0.00031 0.00317 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001827 0.001800 NO RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-1.895578D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.147382 0.323276 -0.256709 2 1 0 -1.741350 0.722317 0.666656 3 1 0 -1.793689 -0.697951 -0.358923 4 6 0 -1.609198 1.149258 -1.456421 5 1 0 -2.015221 0.750209 -2.379787 6 1 0 -1.962886 2.170487 -1.354215 7 6 0 -0.101196 1.128468 -1.505208 8 1 0 0.396171 1.594663 -0.671502 9 6 0 0.611976 0.575716 -2.463375 10 1 0 0.151651 0.101311 -3.310676 11 1 0 1.685167 0.576273 -2.443364 12 6 0 -3.655379 0.344037 -0.207896 13 1 0 -4.152755 -0.122095 -1.041632 14 6 0 -4.368548 0.896640 0.750361 15 1 0 -3.908221 1.370944 1.597718 16 1 0 -5.441739 0.896061 0.730368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084758 0.000000 3 H 1.085565 1.752630 0.000000 4 C 1.552803 2.169608 2.156553 0.000000 5 H 2.169608 3.058856 2.496024 1.084757 0.000000 6 H 2.156559 2.496036 3.040916 1.085564 1.752633 7 C 2.528628 2.751737 2.741224 1.508934 2.138097 8 H 2.873698 2.668454 3.185791 2.199088 3.073458 9 C 3.542196 3.918766 3.440664 2.505298 2.634311 10 H 3.829038 4.448401 3.624364 2.763520 2.446008 11 H 4.419717 4.629748 4.250997 3.486432 3.705018 12 C 1.508930 2.138094 2.138794 2.528647 2.751764 13 H 2.199086 3.073460 2.522478 2.873686 2.668450 14 C 2.505297 2.634305 3.225388 3.542275 3.918854 15 H 2.763523 2.446002 3.546831 3.829154 4.448517 16 H 3.486430 3.705014 4.127433 4.419788 4.629835 6 7 8 9 10 6 H 0.000000 7 C 2.138806 0.000000 8 H 2.522462 1.076929 0.000000 9 C 3.225436 1.316143 2.072590 0.000000 10 H 3.546899 2.092534 3.042224 1.074653 0.000000 11 H 4.127475 2.091925 2.416220 1.073378 1.824689 12 C 2.741259 3.864009 4.265449 4.832305 4.917279 13 H 3.185776 4.265436 4.876164 5.021051 4.870974 14 C 3.440805 4.832352 5.021103 5.936051 6.128357 15 H 3.624570 4.917355 4.871057 6.128380 6.495141 16 H 4.251126 5.794240 6.044376 6.852013 6.946055 11 12 13 14 15 11 H 0.000000 12 C 5.794194 0.000000 13 H 6.044328 1.076929 0.000000 14 C 6.852005 1.316144 2.072589 0.000000 15 H 6.946066 2.092536 3.042224 1.074652 0.000000 16 H 7.808177 2.091926 2.416217 1.073378 1.824688 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543859 0.169612 0.527437 2 1 0 -0.649342 1.246591 0.602859 3 1 0 -0.209992 -0.197964 1.492772 4 6 0 0.543882 -0.169621 -0.527523 5 1 0 0.649373 -1.246599 -0.602936 6 1 0 0.210024 0.197952 -1.492861 7 6 0 1.870245 0.454185 -0.169041 8 1 0 1.890316 1.530919 -0.165219 9 6 0 2.956293 -0.218976 0.146533 10 1 0 2.974874 -1.293442 0.153905 11 1 0 3.872996 0.274474 0.407883 12 6 0 -1.870232 -0.454184 0.168992 13 1 0 -1.890294 -1.530919 0.165100 14 6 0 -2.956326 0.218984 -0.146414 15 1 0 -2.974936 1.293450 -0.153674 16 1 0 -3.873039 -0.274461 -0.407738 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9048549 1.3638589 1.3466370 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 213.0945114418 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\anti2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000811 -0.000014 0.000013 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574888 trying DSYEV. SCF Done: E(RHF) = -231.692535285 A.U. after 8 cycles NFock= 8 Conv=0.23D-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 -0.000035267 -0.000015233 0.000038166 2 1 0.000003114 0.000001769 0.000002230 3 1 -0.000003576 0.000005704 -0.000003319 4 6 0.000037176 0.000013304 -0.000036965 5 1 -0.000003523 -0.000001582 -0.000002548 6 1 0.000003999 -0.000005450 0.000003074 7 6 -0.000025730 0.000009520 0.000005151 8 1 0.000005267 0.000008513 -0.000001505 9 6 0.000000864 -0.000017388 0.000002164 10 1 0.000000226 0.000011552 -0.000008885 11 1 -0.000001432 -0.000001216 0.000004196 12 6 0.000022305 -0.000011101 -0.000002452 13 1 -0.000004759 -0.000006236 0.000000309 14 6 -0.000000248 0.000018310 -0.000004181 15 1 0.000000042 -0.000010519 0.000008244 16 1 0.000001542 0.000000053 -0.000003678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038166 RMS 0.000013438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042301 RMS 0.000007281 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.41D-07 DEPred=-1.90D-07 R= 7.44D-01 Trust test= 7.44D-01 RLast= 3.42D-03 DXMaxT set to 2.52D-01 ITU= 0 1 -1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00242 0.01261 0.01731 Eigenvalues --- 0.02681 0.02686 0.03219 0.04089 0.04315 Eigenvalues --- 0.04452 0.05237 0.05370 0.08962 0.08991 Eigenvalues --- 0.12621 0.12735 0.14796 0.15668 0.15998 Eigenvalues --- 0.16000 0.16000 0.16041 0.20459 0.21949 Eigenvalues --- 0.22001 0.23005 0.27164 0.28516 0.29831 Eigenvalues --- 0.36714 0.37204 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37292 0.37674 Eigenvalues --- 0.53935 0.62286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.61856882D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90586 0.11371 -0.00820 -0.01137 Iteration 1 RMS(Cart)= 0.00011102 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04989 0.00000 -0.00001 0.00001 0.00000 2.04990 R2 2.05142 -0.00001 -0.00001 0.00000 -0.00001 2.05141 R3 2.93437 0.00004 0.00004 0.00009 0.00013 2.93450 R4 2.85146 -0.00002 -0.00001 -0.00007 -0.00007 2.85139 R5 2.04989 0.00000 -0.00001 0.00001 0.00001 2.04990 R6 2.05142 -0.00001 -0.00001 0.00000 -0.00001 2.05141 R7 2.85147 -0.00002 0.00000 -0.00008 -0.00008 2.85139 R8 2.03510 0.00000 0.00000 0.00002 0.00001 2.03511 R9 2.48715 0.00000 -0.00001 0.00003 0.00002 2.48717 R10 2.03080 0.00000 0.00000 0.00001 0.00001 2.03080 R11 2.02839 0.00000 0.00000 -0.00001 0.00000 2.02839 R12 2.03510 0.00000 0.00000 0.00002 0.00001 2.03511 R13 2.48715 0.00000 -0.00001 0.00003 0.00001 2.48717 R14 2.03080 0.00000 0.00000 0.00001 0.00001 2.03080 R15 2.02839 0.00000 0.00000 -0.00001 0.00000 2.02839 A1 1.87995 0.00000 -0.00004 0.00009 0.00004 1.87999 A2 1.90949 0.00000 0.00004 -0.00005 -0.00002 1.90947 A3 1.91929 0.00000 0.00003 0.00000 0.00003 1.91932 A4 1.89097 0.00000 0.00003 -0.00008 -0.00006 1.89092 A5 1.91942 0.00000 -0.00005 0.00006 0.00001 1.91943 A6 1.94341 0.00000 0.00000 -0.00001 -0.00001 1.94340 A7 1.90949 0.00000 0.00004 -0.00005 -0.00002 1.90947 A8 1.89098 0.00000 0.00003 -0.00009 -0.00006 1.89092 A9 1.94338 0.00000 0.00000 0.00000 0.00001 1.94339 A10 1.87996 0.00000 -0.00005 0.00008 0.00004 1.88000 A11 1.91928 0.00000 0.00002 0.00001 0.00003 1.91932 A12 1.91943 0.00000 -0.00005 0.00005 0.00000 1.91943 A13 2.01591 0.00000 0.00001 0.00001 0.00003 2.01593 A14 2.17834 0.00000 0.00001 -0.00001 0.00000 2.17834 A15 2.08880 0.00000 -0.00002 0.00000 -0.00002 2.08877 A16 2.12620 0.00000 0.00000 0.00003 0.00003 2.12623 A17 2.12702 0.00000 0.00001 -0.00005 -0.00004 2.12698 A18 2.02996 0.00000 -0.00001 0.00002 0.00001 2.02997 A19 2.01591 0.00000 0.00002 0.00001 0.00002 2.01593 A20 2.17834 0.00000 0.00001 -0.00001 0.00000 2.17834 A21 2.08879 0.00000 -0.00002 0.00000 -0.00002 2.08877 A22 2.12620 0.00000 0.00000 0.00003 0.00002 2.12623 A23 2.12702 0.00000 0.00001 -0.00005 -0.00004 2.12698 A24 2.02996 0.00000 -0.00001 0.00002 0.00001 2.02997 D1 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D2 -1.09656 0.00000 -0.00002 0.00002 0.00000 -1.09656 D3 1.01643 0.00000 -0.00006 0.00002 -0.00003 1.01640 D4 1.09655 0.00000 0.00002 -0.00003 -0.00001 1.09654 D5 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D6 -1.02860 0.00000 -0.00004 -0.00001 -0.00004 -1.02864 D7 -1.01644 0.00000 0.00006 -0.00004 0.00002 -1.01642 D8 1.02861 0.00000 0.00004 -0.00002 0.00002 1.02863 D9 -3.14159 0.00000 0.00001 -0.00002 -0.00002 3.14158 D10 -3.04151 0.00000 -0.00003 -0.00005 -0.00008 -3.04159 D11 0.11813 0.00000 -0.00005 0.00008 0.00003 0.11815 D12 -0.97406 0.00000 -0.00009 0.00009 0.00000 -0.97406 D13 2.18557 0.00000 -0.00011 0.00022 0.00011 2.18568 D14 1.12221 0.00000 -0.00009 0.00002 -0.00007 1.12213 D15 -2.00135 0.00000 -0.00011 0.00015 0.00004 -2.00131 D16 -1.12229 0.00000 0.00010 0.00003 0.00012 -1.12217 D17 2.00120 0.00000 0.00013 -0.00004 0.00010 2.00130 D18 3.04144 0.00000 0.00003 0.00009 0.00012 3.04156 D19 -0.11825 0.00000 0.00007 0.00002 0.00009 -0.11816 D20 0.97398 0.00000 0.00010 -0.00005 0.00005 0.97403 D21 -2.18572 0.00000 0.00014 -0.00012 0.00002 -2.18570 D22 0.01879 0.00001 0.00011 0.00022 0.00033 0.01912 D23 -3.12601 0.00000 0.00005 0.00002 0.00007 -3.12594 D24 3.14158 0.00001 0.00015 0.00015 0.00030 -3.14130 D25 -0.00322 0.00000 0.00009 -0.00005 0.00004 -0.00318 D26 -0.01878 -0.00001 -0.00010 -0.00026 -0.00035 -0.01913 D27 3.12602 0.00000 -0.00003 -0.00007 -0.00010 3.12592 D28 3.14156 -0.00001 -0.00012 -0.00013 -0.00024 3.14132 D29 0.00317 0.00000 -0.00005 0.00006 0.00002 0.00319 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000489 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-1.302288D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5528 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0856 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0747 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0734 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7132 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4056 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.967 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3447 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.9745 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.3491 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.4056 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.3452 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3476 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7136 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.9669 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9752 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.503 -DE/DX = 0.0 ! ! A14 A(4,7,9) 124.8098 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6791 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.8224 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8691 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3083 -DE/DX = 0.0 ! ! A19 A(1,12,13) 115.5032 -DE/DX = 0.0 ! ! A20 A(1,12,14) 124.81 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6789 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8225 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8691 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3082 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9993 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -62.8284 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 58.2371 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 62.8278 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0001 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.9344 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -58.2375 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) 58.9348 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 180.0003 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -174.2656 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 6.7681 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -55.8095 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 125.2242 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 64.2977 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -114.6687 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -64.3026 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 114.6603 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 174.2617 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) -6.7754 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 55.8048 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -125.2324 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) 1.0767 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) -179.1072 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -180.0007 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -0.1846 -DE/DX = 0.0 ! ! D26 D(1,12,14,15) -1.0758 -DE/DX = 0.0 ! ! D27 D(1,12,14,16) 179.1077 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9981 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1816 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.147382 0.323276 -0.256709 2 1 0 -1.741350 0.722317 0.666656 3 1 0 -1.793689 -0.697951 -0.358923 4 6 0 -1.609198 1.149258 -1.456421 5 1 0 -2.015221 0.750209 -2.379787 6 1 0 -1.962886 2.170487 -1.354215 7 6 0 -0.101196 1.128468 -1.505208 8 1 0 0.396171 1.594663 -0.671502 9 6 0 0.611976 0.575716 -2.463375 10 1 0 0.151651 0.101311 -3.310676 11 1 0 1.685167 0.576273 -2.443364 12 6 0 -3.655379 0.344037 -0.207896 13 1 0 -4.152755 -0.122095 -1.041632 14 6 0 -4.368548 0.896640 0.750361 15 1 0 -3.908221 1.370944 1.597718 16 1 0 -5.441739 0.896061 0.730368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084758 0.000000 3 H 1.085565 1.752630 0.000000 4 C 1.552803 2.169608 2.156553 0.000000 5 H 2.169608 3.058856 2.496024 1.084757 0.000000 6 H 2.156559 2.496036 3.040916 1.085564 1.752633 7 C 2.528628 2.751737 2.741224 1.508934 2.138097 8 H 2.873698 2.668454 3.185791 2.199088 3.073458 9 C 3.542196 3.918766 3.440664 2.505298 2.634311 10 H 3.829038 4.448401 3.624364 2.763520 2.446008 11 H 4.419717 4.629748 4.250997 3.486432 3.705018 12 C 1.508930 2.138094 2.138794 2.528647 2.751764 13 H 2.199086 3.073460 2.522478 2.873686 2.668450 14 C 2.505297 2.634305 3.225388 3.542275 3.918854 15 H 2.763523 2.446002 3.546831 3.829154 4.448517 16 H 3.486430 3.705014 4.127433 4.419788 4.629835 6 7 8 9 10 6 H 0.000000 7 C 2.138806 0.000000 8 H 2.522462 1.076929 0.000000 9 C 3.225436 1.316143 2.072590 0.000000 10 H 3.546899 2.092534 3.042224 1.074653 0.000000 11 H 4.127475 2.091925 2.416220 1.073378 1.824689 12 C 2.741259 3.864009 4.265449 4.832305 4.917279 13 H 3.185776 4.265436 4.876164 5.021051 4.870974 14 C 3.440805 4.832352 5.021103 5.936051 6.128357 15 H 3.624570 4.917355 4.871057 6.128380 6.495141 16 H 4.251126 5.794240 6.044376 6.852013 6.946055 11 12 13 14 15 11 H 0.000000 12 C 5.794194 0.000000 13 H 6.044328 1.076929 0.000000 14 C 6.852005 1.316144 2.072589 0.000000 15 H 6.946066 2.092536 3.042224 1.074652 0.000000 16 H 7.808177 2.091926 2.416217 1.073378 1.824688 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543859 0.169612 0.527437 2 1 0 -0.649342 1.246591 0.602859 3 1 0 -0.209992 -0.197964 1.492772 4 6 0 0.543882 -0.169621 -0.527523 5 1 0 0.649373 -1.246599 -0.602936 6 1 0 0.210024 0.197952 -1.492861 7 6 0 1.870245 0.454185 -0.169041 8 1 0 1.890316 1.530919 -0.165219 9 6 0 2.956293 -0.218976 0.146533 10 1 0 2.974874 -1.293442 0.153905 11 1 0 3.872996 0.274474 0.407883 12 6 0 -1.870232 -0.454184 0.168992 13 1 0 -1.890294 -1.530919 0.165100 14 6 0 -2.956326 0.218984 -0.146414 15 1 0 -2.974936 1.293450 -0.153674 16 1 0 -3.873039 -0.274461 -0.407738 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9048549 1.3638589 1.3466370 ********************************************************************** 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 -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97644 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75262 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52798 -0.49668 -0.48256 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35297 Alpha virt. eigenvalues -- 0.18371 0.19659 0.28202 0.28622 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33427 0.34211 0.37388 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43787 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90358 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98692 0.99996 1.01562 1.01845 Alpha virt. eigenvalues -- 1.09458 1.10510 1.11893 1.12369 1.12459 Alpha virt. eigenvalues -- 1.19320 1.21505 1.27300 1.30307 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36847 1.39496 1.39599 1.42241 Alpha virt. eigenvalues -- 1.43029 1.46179 1.62115 1.66275 1.72138 Alpha virt. eigenvalues -- 1.76261 1.81098 1.98568 2.16365 2.22785 Alpha virt. eigenvalues -- 2.52944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462952 0.391651 0.382658 0.234564 -0.043506 -0.049126 2 H 0.391651 0.499282 -0.022578 -0.043506 0.002814 -0.001046 3 H 0.382658 -0.022578 0.500977 -0.049128 -0.001046 0.003367 4 C 0.234564 -0.043506 -0.049128 5.462947 0.391651 0.382659 5 H -0.043506 0.002814 -0.001046 0.391651 0.499282 -0.022578 6 H -0.049126 -0.001046 0.003367 0.382659 -0.022578 0.500974 7 C -0.082174 -0.000106 0.000960 0.273853 -0.049630 -0.045502 8 H -0.000137 0.001403 0.000209 -0.040152 0.002211 -0.000553 9 C 0.000762 0.000182 0.000918 -0.080082 0.001784 0.000950 10 H 0.000056 0.000003 0.000062 -0.001950 0.002262 0.000057 11 H -0.000070 0.000000 -0.000010 0.002627 0.000055 -0.000059 12 C 0.273848 -0.049631 -0.045504 -0.082168 -0.000106 0.000960 13 H -0.040152 0.002211 -0.000553 -0.000137 0.001404 0.000209 14 C -0.080081 0.001785 0.000949 0.000763 0.000182 0.000917 15 H -0.001950 0.002262 0.000058 0.000056 0.000003 0.000062 16 H 0.002627 0.000055 -0.000059 -0.000070 0.000000 -0.000010 7 8 9 10 11 12 1 C -0.082174 -0.000137 0.000762 0.000056 -0.000070 0.273848 2 H -0.000106 0.001403 0.000182 0.000003 0.000000 -0.049631 3 H 0.000960 0.000209 0.000918 0.000062 -0.000010 -0.045504 4 C 0.273853 -0.040152 -0.080082 -0.001950 0.002627 -0.082168 5 H -0.049630 0.002211 0.001784 0.002262 0.000055 -0.000106 6 H -0.045502 -0.000553 0.000950 0.000057 -0.000059 0.000960 7 C 5.268816 0.398236 0.544574 -0.054806 -0.051137 0.004459 8 H 0.398236 0.459313 -0.040982 0.002310 -0.002115 -0.000033 9 C 0.544574 -0.040982 5.195544 0.399801 0.396009 -0.000055 10 H -0.054806 0.002310 0.399801 0.469535 -0.021669 -0.000001 11 H -0.051137 -0.002115 0.396009 -0.021669 0.466146 0.000001 12 C 0.004459 -0.000033 -0.000055 -0.000001 0.000001 5.268814 13 H -0.000033 0.000000 0.000002 0.000000 0.000000 0.398235 14 C -0.000055 0.000002 0.000000 0.000000 0.000000 0.544576 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054806 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051137 13 14 15 16 1 C -0.040152 -0.080081 -0.001950 0.002627 2 H 0.002211 0.001785 0.002262 0.000055 3 H -0.000553 0.000949 0.000058 -0.000059 4 C -0.000137 0.000763 0.000056 -0.000070 5 H 0.001404 0.000182 0.000003 0.000000 6 H 0.000209 0.000917 0.000062 -0.000010 7 C -0.000033 -0.000055 -0.000001 0.000001 8 H 0.000000 0.000002 0.000000 0.000000 9 C 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398235 0.544576 -0.054806 -0.051137 13 H 0.459314 -0.040982 0.002310 -0.002115 14 C -0.040982 5.195542 0.399801 0.396009 15 H 0.002310 0.399801 0.469535 -0.021670 16 H -0.002115 0.396009 -0.021670 0.466147 Mulliken charges: 1 1 C -0.451923 2 H 0.215218 3 H 0.228720 4 C -0.451927 5 H 0.215218 6 H 0.228718 7 C -0.207454 8 H 0.220288 9 C -0.419407 10 H 0.204340 11 H 0.210223 12 C -0.207453 13 H 0.220287 14 C -0.419408 15 H 0.204340 16 H 0.210222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007985 4 C -0.007990 7 C 0.012834 9 C -0.004845 12 C 0.012834 14 C -0.004847 Electronic spatial extent (au): = 910.2670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8996 YY= -36.1948 ZZ= -42.0927 XY= -0.0380 XZ= 1.6284 YZ= -0.2378 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8675 ZZ= -3.0303 XY= -0.0380 XZ= 1.6284 YZ= -0.2378 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0011 YYY= 0.0000 ZZZ= -0.0003 XYY= 0.0000 XXY= 0.0004 XXZ= 0.0013 XZZ= 0.0005 YZZ= 0.0000 YYZ= 0.0001 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1278 YYYY= -93.2273 ZZZZ= -87.8249 XXXY= 3.8965 XXXZ= 36.2348 YYYX= -1.7140 YYYZ= -0.1233 ZZZX= 1.0249 ZZZY= -1.3293 XXYY= -183.2083 XXZZ= -217.8923 YYZZ= -33.4072 XXYZ= 1.2380 YYXZ= 0.6207 ZZXY= -0.2040 N-N= 2.130945114418D+02 E-N=-9.643639638893D+02 KE= 2.312828640852D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RHF|3-21G|C6H10|JAS213|01-Feb-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-2.1473820685,0.3232762789,-0.256709017|H,-1.741349 5949,0.7223173299,0.6666560586|H,-1.7936887346,-0.6979508129,-0.358922 6153|C,-1.6091980683,1.1492579563,-1.4564213318|H,-2.0152205444,0.7502 094559,-2.3797868191|H,-1.9628855572,2.1704868625,-1.3542154288|C,-0.1 011959353,1.1284684551,-1.5052076799|H,0.396170692,1.5946626188,-0.671 5024205|C,0.6119755946,0.5757164406,-2.4633746187|H,0.151651226,0.1013 108614,-3.3106755317|H,1.685166691,0.5762726168,-2.4433637184|C,-3.655 3793432,0.3440368912,-0.2078963695|H,-4.1527551008,-0.1220948199,-1.04 16318747|C,-4.3685477142,0.8966395482,0.7503610129|H,-3.9082214131,1.3 709435726,1.597717509|H,-5.441739319,0.8960611345,0.7303682949||Versio n=EM64W-G09RevD.01|State=1-A|HF=-231.6925353|RMSD=2.307e-009|RMSF=1.34 4e-005|Dipole=0.0000025,-0.0000077,0.0000044|Quadrupole=0.8225589,-1.3 302624,0.5077035,0.0038735,0.6578012,2.1286009|PG=C01 [X(C6H10)]||@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 01 19:12:52 2016.