Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6372. 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 09-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_gauche.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; ------------ react_gauche ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.97368 0.98212 0.47801 H -4.5525 0.00349 0.57692 H -5.58166 1.38456 1.26115 C -4.73711 1.71189 -0.63915 H -4.09985 1.31927 -1.40377 C -5.30045 3.13992 -0.76157 H -5.8801 3.37041 0.10779 H -4.49233 3.83609 -0.84631 C -6.19263 3.23424 -2.01325 H -6.58405 4.22644 -2.09831 H -5.61298 3.00374 -2.88261 C -7.35573 2.23228 -1.89129 H -7.15568 1.18281 -1.83216 C -8.63724 2.66935 -1.94844 H -8.84206 3.71529 -2.04309 H -9.44425 1.9685 -1.8989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6996 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0672 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0868 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0868 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0672 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6996 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -2.1964 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -177.8036 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 177.8036 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 2.1964 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -2.2049 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 117.7951 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -122.2049 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -177.7951 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -57.7951 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 62.2049 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -62.2049 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 122.2049 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 177.7951 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 2.2049 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 57.7951 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -117.7951 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -2.1964 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 177.8036 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -177.8036 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 2.1964 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 -4.973684 0.982119 0.478006 2 1 0 -4.552497 0.003488 0.576915 3 1 0 -5.581660 1.384557 1.261147 4 6 0 -4.737108 1.711891 -0.639147 5 1 0 -4.099847 1.319271 -1.403769 6 6 0 -5.300452 3.139917 -0.761569 7 1 0 -5.880101 3.370412 0.107787 8 1 0 -4.492325 3.836085 -0.846306 9 6 0 -6.192633 3.234239 -2.013254 10 1 0 -6.584048 4.226439 -2.098313 11 1 0 -5.612985 3.003744 -2.882609 12 6 0 -7.355732 2.232277 -1.891295 13 1 0 -7.155683 1.182809 -1.832164 14 6 0 -8.637243 2.669350 -1.948436 15 1 0 -8.842057 3.715290 -2.043088 16 1 0 -9.444247 1.968500 -1.898901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.101985 2.420597 3.049887 1.070000 0.000000 6 C 2.509864 3.491155 2.692906 1.540000 2.273461 7 H 2.581201 3.649492 2.315800 2.148263 3.108261 8 H 3.182866 4.088763 3.411452 2.148263 2.607519 9 C 3.572711 4.453850 3.810028 2.514809 2.901435 10 H 4.444807 5.396050 4.512986 3.444314 3.886549 11 H 3.973589 4.700477 4.448985 2.732978 2.704441 12 C 3.584778 4.349447 3.715353 2.948875 3.416438 13 H 3.184067 3.737785 3.476611 2.748222 3.088734 14 C 4.707020 5.492665 4.613968 4.223981 4.765221 15 H 5.365674 6.248378 5.194274 4.778626 5.351466 16 H 5.158349 5.824101 5.024586 4.879547 5.406409 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.901435 3.190004 3.886549 2.273461 3.108261 14 C 3.572711 3.510182 4.444807 2.509864 2.581201 15 H 3.810028 3.676736 4.512986 2.692906 2.315800 16 H 4.453850 4.323805 5.396050 3.491155 3.649492 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.607519 1.070000 0.000000 14 C 3.182866 1.355200 2.101985 0.000000 15 H 3.411452 2.105120 3.049887 1.070000 0.000000 16 H 4.088763 2.105120 2.420597 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.222361 -0.980153 0.196183 2 1 0 2.920067 -1.561998 -0.369116 3 1 0 1.995276 -1.250065 1.206372 4 6 0 1.626299 0.098632 -0.367288 5 1 0 1.883174 0.385023 -1.365734 6 6 0 0.660515 0.966678 0.460576 7 1 0 0.553469 0.547149 1.439062 8 1 0 1.051483 1.959596 0.539040 9 6 0 -0.713903 1.009471 -0.232781 10 1 0 -1.384935 1.612594 0.342423 11 1 0 -0.606857 1.429000 -1.211267 12 6 0 -1.276604 -0.419590 -0.345711 13 1 0 -0.754985 -1.157775 -0.918333 14 6 0 -2.477560 -0.721884 0.204643 15 1 0 -3.019633 0.023311 0.748465 16 1 0 -2.883705 -1.705755 0.095353 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5766567 2.0237188 1.7166200 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6795916619 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= 1.00D-02 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=4723112. 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) = -231.683332412 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17824 -11.17290 -11.16572 -11.16539 -11.16131 Alpha occ. eigenvalues -- -11.15643 -1.09501 -1.03678 -0.97093 -0.85746 Alpha occ. eigenvalues -- -0.77022 -0.74940 -0.65251 -0.63270 -0.59538 Alpha occ. eigenvalues -- -0.59323 -0.54992 -0.52479 -0.50708 -0.47574 Alpha occ. eigenvalues -- -0.46505 -0.35702 -0.34706 Alpha virt. eigenvalues -- 0.18002 0.18693 0.29264 0.29933 0.30554 Alpha virt. eigenvalues -- 0.31384 0.32896 0.36480 0.36905 0.37418 Alpha virt. eigenvalues -- 0.38344 0.39057 0.43871 0.48803 0.51016 Alpha virt. eigenvalues -- 0.57863 0.58484 0.86929 0.89409 0.95161 Alpha virt. eigenvalues -- 0.95790 0.97222 1.01801 1.01982 1.02804 Alpha virt. eigenvalues -- 1.08654 1.09553 1.09987 1.10146 1.13770 Alpha virt. eigenvalues -- 1.17245 1.19725 1.29740 1.32622 1.35534 Alpha virt. eigenvalues -- 1.36137 1.39159 1.39999 1.40239 1.44293 Alpha virt. eigenvalues -- 1.45464 1.49222 1.59295 1.64282 1.65705 Alpha virt. eigenvalues -- 1.76450 1.78029 2.00619 2.10922 2.30532 Alpha virt. eigenvalues -- 2.48653 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.211598 0.393512 0.399214 0.532963 -0.039357 -0.083540 2 H 0.393512 0.466281 -0.018693 -0.052066 -0.001218 0.002674 3 H 0.399214 -0.018693 0.458213 -0.052934 0.001986 -0.001881 4 C 0.532963 -0.052066 -0.052934 5.306915 0.396865 0.282380 5 H -0.039357 -0.001218 0.001986 0.396865 0.447593 -0.031681 6 C -0.083540 0.002674 -0.001881 0.282380 -0.031681 5.452275 7 H 0.001160 0.000098 0.002162 -0.046699 0.001701 0.391135 8 H 0.000865 -0.000063 0.000092 -0.045626 -0.000104 0.385803 9 C 0.001348 -0.000082 0.000022 -0.095781 -0.000079 0.234808 10 H -0.000066 0.000001 -0.000001 0.003921 -0.000026 -0.040234 11 H 0.000099 0.000002 0.000003 -0.001351 0.001377 -0.048374 12 C -0.000072 0.000009 0.000099 -0.005829 0.000175 -0.096936 13 H 0.001350 0.000041 0.000015 0.004325 0.000055 -0.001414 14 C 0.000060 0.000001 0.000006 0.000168 -0.000001 0.001784 15 H -0.000001 0.000000 0.000000 -0.000004 0.000000 0.000015 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000075 7 8 9 10 11 12 1 C 0.001160 0.000865 0.001348 -0.000066 0.000099 -0.000072 2 H 0.000098 -0.000063 -0.000082 0.000001 0.000002 0.000009 3 H 0.002162 0.000092 0.000022 -0.000001 0.000003 0.000099 4 C -0.046699 -0.045626 -0.095781 0.003921 -0.001351 -0.005829 5 H 0.001701 -0.000104 -0.000079 -0.000026 0.001377 0.000175 6 C 0.391135 0.385803 0.234808 -0.040234 -0.048374 -0.096936 7 H 0.482508 -0.021183 -0.043145 -0.001218 0.003272 0.000184 8 H -0.021183 0.499624 -0.045698 -0.001519 -0.000990 0.004383 9 C -0.043145 -0.045698 5.462667 0.394700 0.384420 0.280374 10 H -0.001218 -0.001519 0.394700 0.484613 -0.021666 -0.046132 11 H 0.003272 -0.000990 0.384420 -0.021666 0.507486 -0.046831 12 C 0.000184 0.004383 0.280374 -0.046132 -0.046831 5.300469 13 H 0.000245 0.000014 -0.031163 0.001641 0.000219 0.394331 14 C 0.000906 -0.000047 -0.084136 0.000896 0.000714 0.534044 15 H 0.000050 -0.000001 -0.001909 0.002244 0.000111 -0.053826 16 H -0.000009 0.000001 0.002695 0.000090 -0.000066 -0.051695 13 14 15 16 1 C 0.001350 0.000060 -0.000001 0.000000 2 H 0.000041 0.000001 0.000000 0.000000 3 H 0.000015 0.000006 0.000000 0.000000 4 C 0.004325 0.000168 -0.000004 0.000000 5 H 0.000055 -0.000001 0.000000 0.000000 6 C -0.001414 0.001784 0.000015 -0.000075 7 H 0.000245 0.000906 0.000050 -0.000009 8 H 0.000014 -0.000047 -0.000001 0.000001 9 C -0.031163 -0.084136 -0.001909 0.002695 10 H 0.001641 0.000896 0.002244 0.000090 11 H 0.000219 0.000714 0.000111 -0.000066 12 C 0.394331 0.534044 -0.053826 -0.051695 13 H 0.430601 -0.037964 0.001927 -0.001170 14 C -0.037964 5.216023 0.399352 0.394318 15 H 0.001927 0.399352 0.467229 -0.019150 16 H -0.001170 0.394318 -0.019150 0.466462 Mulliken charges: 1 1 C -0.419134 2 H 0.209503 3 H 0.211697 4 C -0.227247 5 H 0.222713 6 C -0.446739 7 H 0.228832 8 H 0.224449 9 C -0.459043 10 H 0.222756 11 H 0.221574 12 C -0.212746 13 H 0.236946 14 C -0.426124 15 H 0.203963 16 H 0.208600 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002067 4 C -0.004534 6 C 0.006542 9 C -0.014713 12 C 0.024200 14 C -0.013561 Electronic spatial extent (au): = 754.1455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1825 Y= 0.3585 Z= -0.1140 Tot= 0.4182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5054 YY= -37.7014 ZZ= -38.5488 XY= -0.9122 XZ= -2.0772 YZ= 0.2116 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5869 YY= 1.2172 ZZ= 0.3697 XY= -0.9122 XZ= -2.0772 YZ= 0.2116 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.8127 YYY= 0.1578 ZZZ= -0.1959 XYY= -0.5227 XXY= -4.7282 XXZ= 1.4286 XZZ= 4.2900 YZZ= 0.7675 YYZ= -0.5195 XYZ= -2.0240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -741.2445 YYYY= -222.3285 ZZZZ= -91.9877 XXXY= -11.0689 XXXZ= -27.9414 YYYX= 3.7171 YYYZ= 2.6023 ZZZX= -2.5911 ZZZY= -2.3535 XXYY= -144.5245 XXZZ= -138.0160 YYZZ= -52.8742 XXYZ= 2.4480 YYXZ= 0.2484 ZZXY= -3.7693 N-N= 2.176795916619D+02 E-N=-9.734886538335D+02 KE= 2.311233364200D+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 0.012127410 0.022532839 -0.047193985 2 1 -0.001822996 -0.002785257 0.004736783 3 1 -0.000541190 -0.003395810 0.003639133 4 6 -0.011582841 -0.005051480 0.058178724 5 1 -0.000552673 0.002003700 -0.006106805 6 6 0.007862405 -0.026234201 -0.015403620 7 1 -0.003490892 0.001973547 0.007461110 8 1 0.008774611 0.007975044 0.000569019 9 6 -0.013098793 -0.022449794 0.015948810 10 1 -0.004262853 0.008082118 -0.003710458 11 1 0.006212805 -0.000878094 -0.009613248 12 6 -0.042639732 0.037173266 -0.016411499 13 1 0.004915947 0.000082739 0.002873976 14 6 0.048586797 -0.022668496 0.004675770 15 1 -0.005425105 0.001056100 -0.000013238 16 1 -0.005062900 0.002583779 0.000369530 ------------------------------------------------------------------- Cartesian Forces: Max 0.058178724 RMS 0.017880885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042509254 RMS 0.009274695 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 0.01220 0.01220 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 0.15967 0.15967 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22006 0.22006 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=-1.66318761D-02 EMin= 2.36824083D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06475383 RMS(Int)= 0.00227762 Iteration 2 RMS(Cart)= 0.00344692 RMS(Int)= 0.00047788 Iteration 3 RMS(Cart)= 0.00000723 RMS(Int)= 0.00047786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00227 0.00000 0.00583 0.00583 2.02784 R2 2.02201 0.00169 0.00000 0.00436 0.00436 2.02636 R3 2.56096 -0.04251 0.00000 -0.07647 -0.07647 2.48449 R4 2.02201 0.00330 0.00000 0.00848 0.00848 2.03049 R5 2.91018 -0.01215 0.00000 -0.04026 -0.04026 2.86992 R6 2.02201 0.00838 0.00000 0.02154 0.02154 2.04355 R7 2.02201 0.01177 0.00000 0.03026 0.03026 2.05227 R8 2.91018 0.01120 0.00000 0.03712 0.03712 2.94730 R9 2.02201 0.00935 0.00000 0.02404 0.02404 2.04604 R10 2.02201 0.01137 0.00000 0.02922 0.02922 2.05123 R11 2.91018 -0.01282 0.00000 -0.04246 -0.04246 2.86772 R12 2.02201 0.00100 0.00000 0.00256 0.00256 2.02457 R13 2.56096 -0.04238 0.00000 -0.07623 -0.07623 2.48473 R14 2.02201 0.00207 0.00000 0.00533 0.00533 2.02733 R15 2.02201 0.00214 0.00000 0.00551 0.00551 2.02752 A1 2.09440 -0.00674 0.00000 -0.03818 -0.03821 2.05618 A2 2.09440 0.00397 0.00000 0.02248 0.02245 2.11684 A3 2.09440 0.00277 0.00000 0.01570 0.01567 2.11006 A4 2.08915 -0.00275 0.00000 -0.00259 -0.00335 2.08580 A5 2.09557 0.01561 0.00000 0.06694 0.06618 2.16174 A6 2.09591 -0.01270 0.00000 -0.05952 -0.06028 2.03563 A7 1.91063 -0.00350 0.00000 -0.00819 -0.00879 1.90184 A8 1.91063 -0.00469 0.00000 -0.02325 -0.02339 1.88724 A9 1.91063 0.01278 0.00000 0.06012 0.05992 1.97055 A10 1.91063 0.00091 0.00000 -0.01634 -0.01665 1.89398 A11 1.91063 -0.00274 0.00000 -0.00325 -0.00359 1.90704 A12 1.91063 -0.00276 0.00000 -0.00910 -0.00890 1.90173 A13 1.91063 -0.00091 0.00000 0.00315 0.00346 1.91409 A14 1.91063 -0.00352 0.00000 -0.00878 -0.00926 1.90137 A15 1.91063 0.01173 0.00000 0.05648 0.05621 1.96684 A16 1.91063 0.00032 0.00000 -0.02149 -0.02172 1.88891 A17 1.91063 -0.00564 0.00000 -0.03157 -0.03190 1.87873 A18 1.91063 -0.00198 0.00000 0.00221 0.00173 1.91236 A19 2.09591 -0.01141 0.00000 -0.05354 -0.05463 2.04129 A20 2.09557 0.01341 0.00000 0.05783 0.05674 2.15231 A21 2.08915 -0.00182 0.00000 0.00150 0.00040 2.08956 A22 2.09440 0.00338 0.00000 0.01911 0.01907 2.11347 A23 2.09440 0.00361 0.00000 0.02041 0.02037 2.11477 A24 2.09440 -0.00698 0.00000 -0.03952 -0.03956 2.05484 D1 -0.03833 0.00044 0.00000 0.02389 0.02460 -0.01373 D2 -3.10326 -0.00139 0.00000 -0.04587 -0.04657 3.13335 D3 3.10326 0.00110 0.00000 0.03919 0.03990 -3.14003 D4 0.03833 -0.00073 0.00000 -0.03057 -0.03127 0.00706 D5 -0.03848 0.00324 0.00000 0.05999 0.05943 0.02094 D6 2.05591 -0.00066 0.00000 0.02073 0.02049 2.07640 D7 -2.13288 0.00091 0.00000 0.03217 0.03152 -2.10136 D8 -3.10311 0.00096 0.00000 -0.01259 -0.01219 -3.11530 D9 -1.00871 -0.00294 0.00000 -0.05185 -0.05112 -1.05984 D10 1.08568 -0.00137 0.00000 -0.04041 -0.04009 1.04559 D11 -3.14159 0.00182 0.00000 0.05083 0.05104 -3.09055 D12 -1.04720 -0.00050 0.00000 0.02106 0.02108 -1.02611 D13 1.04720 0.00210 0.00000 0.05298 0.05295 1.10015 D14 1.04720 -0.00004 0.00000 0.02603 0.02608 1.07327 D15 3.14159 -0.00236 0.00000 -0.00373 -0.00388 3.13771 D16 -1.04720 0.00024 0.00000 0.02819 0.02799 -1.01921 D17 -1.04720 0.00221 0.00000 0.05360 0.05378 -0.99342 D18 1.04720 -0.00011 0.00000 0.02383 0.02383 1.07103 D19 3.14159 0.00250 0.00000 0.05575 0.05569 -3.08590 D20 -1.08568 0.00157 0.00000 0.03692 0.03597 -1.04971 D21 2.13288 -0.00111 0.00000 -0.05025 -0.05009 2.08279 D22 3.10311 -0.00104 0.00000 0.01781 0.01759 3.12070 D23 0.03848 -0.00373 0.00000 -0.06936 -0.06847 -0.02999 D24 1.00871 0.00324 0.00000 0.06211 0.06161 1.07032 D25 -2.05591 0.00055 0.00000 -0.02507 -0.02445 -2.08037 D26 -0.03833 0.00099 0.00000 0.03900 0.03981 0.00147 D27 3.10326 0.00171 0.00000 0.05565 0.05646 -3.12347 D28 -3.10326 -0.00126 0.00000 -0.04539 -0.04619 3.13373 D29 0.03833 -0.00054 0.00000 -0.02874 -0.02954 0.00879 Item Value Threshold Converged? Maximum Force 0.042509 0.000450 NO RMS Force 0.009275 0.000300 NO Maximum Displacement 0.196820 0.001800 NO RMS Displacement 0.064852 0.001200 NO Predicted change in Energy=-9.128487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.896435 0.975032 0.499327 2 1 0 -4.448344 0.003940 0.587118 3 1 0 -5.523666 1.310962 1.301555 4 6 0 -4.699281 1.724457 -0.562758 5 1 0 -4.067548 1.365125 -1.354163 6 6 0 -5.311844 3.101122 -0.752490 7 1 0 -5.897900 3.348623 0.121984 8 1 0 -4.503796 3.821262 -0.841291 9 6 0 -6.215130 3.194063 -2.020530 10 1 0 -6.581693 4.206567 -2.133439 11 1 0 -5.620953 2.948591 -2.895131 12 6 0 -7.419826 2.273949 -1.949853 13 1 0 -7.224711 1.224633 -1.856738 14 6 0 -8.661328 2.705374 -1.987370 15 1 0 -8.881879 3.751784 -2.072961 16 1 0 -9.487967 2.024904 -1.918254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073085 0.000000 3 H 1.072305 1.837129 0.000000 4 C 1.314736 2.084553 2.079964 0.000000 5 H 2.067523 2.401333 3.029199 1.074489 0.000000 6 C 2.501973 3.483205 2.732882 1.518696 2.219001 7 H 2.603700 3.674842 2.384009 2.131543 3.076274 8 H 3.170560 4.076196 3.454494 2.124238 2.546755 9 C 3.607316 4.483106 3.880778 2.565666 2.898477 10 H 4.496040 5.441938 4.615532 3.488752 3.873241 11 H 3.992769 4.708719 4.505937 2.790689 2.700928 12 C 3.748756 4.518724 3.885154 3.102795 3.523999 13 H 3.321778 3.894963 3.588289 2.881320 3.199999 14 C 4.832408 5.628052 4.754612 4.323140 4.827011 15 H 5.496433 6.385811 5.350006 4.887217 5.421309 16 H 5.294252 5.979882 5.156799 4.985896 5.489485 6 7 8 9 10 6 C 0.000000 7 H 1.081399 0.000000 8 H 1.086015 1.759208 0.000000 9 C 1.559643 2.171379 2.170863 0.000000 10 H 2.177509 2.508102 2.477048 1.082720 0.000000 11 H 2.170190 3.056094 2.495567 1.085464 1.756617 12 C 2.561539 2.786340 3.482286 1.517530 2.114517 13 H 2.898212 3.191724 3.895766 2.219175 3.063000 14 C 3.591739 3.535488 4.454635 2.494755 2.569007 15 H 3.861626 3.726184 4.548565 2.724950 2.345493 16 H 4.467355 4.336287 5.406359 3.476904 3.640383 11 12 13 14 15 11 H 0.000000 12 C 2.141176 0.000000 13 H 2.573389 1.071356 0.000000 14 C 3.182306 1.314863 2.067252 0.000000 15 H 3.457560 2.082487 3.029760 1.072819 0.000000 16 H 4.094055 2.083322 2.401364 1.072916 1.836679 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301129 -0.950415 0.162600 2 1 0 3.010498 -1.500113 -0.425737 3 1 0 2.095196 -1.301376 1.154696 4 6 0 1.689666 0.109055 -0.319236 5 1 0 1.912014 0.440400 -1.316883 6 6 0 0.669388 0.923247 0.457013 7 1 0 0.560725 0.499732 1.446079 8 1 0 1.049207 1.935924 0.555263 9 6 0 -0.725708 0.970516 -0.238659 10 1 0 -1.395100 1.603861 0.329735 11 1 0 -0.611209 1.399899 -1.228988 12 6 0 -1.371202 -0.398392 -0.349673 13 1 0 -0.838233 -1.143004 -0.905821 14 6 0 -2.524608 -0.700137 0.204825 15 1 0 -3.073346 0.026254 0.772437 16 1 0 -2.941747 -1.684822 0.117999 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9527434 1.9145035 1.6528812 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1870854781 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= 9.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005757 -0.001437 -0.000496 Ang= -0.68 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=4722941. 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) = -231.691787326 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274467 -0.001200601 -0.002308534 2 1 -0.000217068 0.000025088 0.002513559 3 1 -0.000233990 -0.001948107 0.002481620 4 6 -0.003738879 0.004678388 -0.001258538 5 1 0.000596308 0.000984350 -0.002406716 6 6 0.001285786 -0.005944273 -0.003040178 7 1 -0.000860557 0.001996568 0.000567273 8 1 -0.001500259 0.002158328 -0.000602232 9 6 -0.002398053 -0.005533288 0.002973896 10 1 0.003580799 0.002336030 -0.000224071 11 1 0.000840552 0.000344180 -0.000490336 12 6 0.004676026 0.003834824 0.000706228 13 1 0.002236477 -0.002147732 0.000632756 14 6 0.000767921 -0.001870523 0.001742646 15 1 -0.003018762 0.000621995 -0.000327881 16 1 -0.001741833 0.001664775 -0.000959491 ------------------------------------------------------------------- Cartesian Forces: Max 0.005944273 RMS 0.002334026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006203373 RMS 0.002068217 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= -8.45D-03 DEPred=-9.13D-03 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3483D-01 Trust test= 9.26D-01 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00240 0.01246 0.01317 Eigenvalues --- 0.02681 0.02682 0.02682 0.02697 0.03961 Eigenvalues --- 0.03997 0.05283 0.05307 0.09227 0.09357 Eigenvalues --- 0.12771 0.12833 0.14573 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.20668 0.22000 Eigenvalues --- 0.22013 0.23659 0.27691 0.28519 0.29624 Eigenvalues --- 0.36651 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37505 Eigenvalues --- 0.53929 0.58625 RFO step: Lambda=-1.68158557D-03 EMin= 2.36708165D-03 Quartic linear search produced a step of 0.00623. Iteration 1 RMS(Cart)= 0.05097130 RMS(Int)= 0.00128554 Iteration 2 RMS(Cart)= 0.00152137 RMS(Int)= 0.00008249 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00008249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02784 0.00009 0.00004 0.00068 0.00072 2.02856 R2 2.02636 0.00138 0.00003 0.00404 0.00406 2.03043 R3 2.48449 0.00406 -0.00048 0.00181 0.00133 2.48583 R4 2.03049 0.00179 0.00005 0.00545 0.00550 2.03599 R5 2.86992 -0.00398 -0.00025 -0.01694 -0.01719 2.85273 R6 2.04355 0.00138 0.00013 0.00532 0.00545 2.04900 R7 2.05227 0.00036 0.00019 0.00324 0.00343 2.05570 R8 2.94730 -0.00620 0.00023 -0.01894 -0.01871 2.92859 R9 2.04604 0.00100 0.00015 0.00447 0.00462 2.05066 R10 2.05123 0.00078 0.00018 0.00427 0.00445 2.05568 R11 2.86772 -0.00351 -0.00026 -0.01544 -0.01571 2.85201 R12 2.02457 0.00257 0.00002 0.00708 0.00709 2.03166 R13 2.48473 0.00389 -0.00048 0.00152 0.00104 2.48578 R14 2.02733 0.00125 0.00003 0.00376 0.00380 2.03113 R15 2.02752 0.00022 0.00003 0.00101 0.00105 2.02857 A1 2.05618 -0.00350 -0.00024 -0.02444 -0.02481 2.03137 A2 2.11684 0.00125 0.00014 0.00952 0.00952 2.12637 A3 2.11006 0.00226 0.00010 0.01532 0.01528 2.12534 A4 2.08580 0.00038 -0.00002 0.00476 0.00473 2.09053 A5 2.16174 0.00323 0.00041 0.01951 0.01992 2.18166 A6 2.03563 -0.00361 -0.00038 -0.02425 -0.02463 2.01099 A7 1.90184 0.00245 -0.00005 0.02021 0.02010 1.92194 A8 1.88724 0.00275 -0.00015 0.01736 0.01707 1.90431 A9 1.97055 -0.00425 0.00037 -0.01376 -0.01334 1.95722 A10 1.89398 -0.00098 -0.00010 -0.00848 -0.00883 1.88515 A11 1.90704 0.00054 -0.00002 -0.00191 -0.00188 1.90517 A12 1.90173 -0.00041 -0.00006 -0.01332 -0.01334 1.88840 A13 1.91409 -0.00099 0.00002 -0.01068 -0.01060 1.90349 A14 1.90137 0.00097 -0.00006 -0.00609 -0.00619 1.89518 A15 1.96684 -0.00433 0.00035 -0.01414 -0.01376 1.95308 A16 1.88891 -0.00106 -0.00014 -0.00991 -0.01032 1.87860 A17 1.87873 0.00415 -0.00020 0.03558 0.03534 1.91408 A18 1.91236 0.00136 0.00001 0.00556 0.00542 1.91778 A19 2.04129 -0.00348 -0.00034 -0.02294 -0.02331 2.01798 A20 2.15231 0.00331 0.00035 0.01912 0.01945 2.17176 A21 2.08956 0.00017 0.00000 0.00375 0.00373 2.09328 A22 2.11347 0.00216 0.00012 0.01494 0.01490 2.12837 A23 2.11477 0.00142 0.00013 0.01044 0.01041 2.12518 A24 2.05484 -0.00356 -0.00025 -0.02491 -0.02531 2.02952 D1 -0.01373 0.00084 0.00015 0.03150 0.03168 0.01795 D2 3.13335 0.00082 -0.00029 0.02569 0.02537 -3.12446 D3 -3.14003 -0.00010 0.00025 -0.00055 -0.00027 -3.14029 D4 0.00706 -0.00011 -0.00019 -0.00635 -0.00658 0.00048 D5 0.02094 -0.00054 0.00037 0.03820 0.03844 0.05938 D6 2.07640 0.00118 0.00013 0.04897 0.04921 2.12561 D7 -2.10136 -0.00014 0.00020 0.03546 0.03561 -2.06574 D8 -3.11530 -0.00057 -0.00008 0.03248 0.03231 -3.08299 D9 -1.05984 0.00115 -0.00032 0.04324 0.04308 -1.01676 D10 1.04559 -0.00016 -0.00025 0.02973 0.02948 1.07507 D11 -3.09055 0.00132 0.00032 0.08018 0.08045 -3.01011 D12 -1.02611 0.00004 0.00013 0.05836 0.05847 -0.96765 D13 1.10015 -0.00043 0.00033 0.05175 0.05207 1.15222 D14 1.07327 0.00065 0.00016 0.06496 0.06511 1.13839 D15 3.13771 -0.00063 -0.00002 0.04314 0.04313 -3.10234 D16 -1.01921 -0.00109 0.00017 0.03653 0.03674 -0.98248 D17 -0.99342 0.00177 0.00034 0.08407 0.08440 -0.90901 D18 1.07103 0.00049 0.00015 0.06225 0.06242 1.13345 D19 -3.08590 0.00002 0.00035 0.05564 0.05602 -3.02988 D20 -1.04971 -0.00006 0.00022 0.01989 0.02005 -1.02966 D21 2.08279 -0.00013 -0.00031 0.00994 0.00963 2.09242 D22 3.12070 0.00105 0.00011 0.01788 0.01807 3.13877 D23 -0.02999 0.00099 -0.00043 0.00793 0.00765 -0.02233 D24 1.07032 -0.00078 0.00038 0.00654 0.00680 1.07712 D25 -2.08037 -0.00084 -0.00015 -0.00341 -0.00362 -2.08398 D26 0.00147 0.00030 0.00025 0.01409 0.01438 0.01585 D27 -3.12347 -0.00068 0.00035 -0.01923 -0.01883 3.14089 D28 3.13373 0.00022 -0.00029 0.00375 0.00341 3.13714 D29 0.00879 -0.00076 -0.00018 -0.02957 -0.02980 -0.02101 Item Value Threshold Converged? Maximum Force 0.006203 0.000450 NO RMS Force 0.002068 0.000300 NO Maximum Displacement 0.191391 0.001800 NO RMS Displacement 0.050965 0.001200 NO Predicted change in Energy=-8.888625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.910303 0.952880 0.465353 2 1 0 -4.426697 -0.001431 0.553355 3 1 0 -5.565235 1.232365 1.269969 4 6 0 -4.698726 1.745717 -0.562768 5 1 0 -4.036270 1.432505 -1.352605 6 6 0 -5.322440 3.107829 -0.748573 7 1 0 -5.923567 3.363952 0.116713 8 1 0 -4.533555 3.851001 -0.841984 9 6 0 -6.205736 3.177227 -2.020057 10 1 0 -6.518813 4.204097 -2.178485 11 1 0 -5.604492 2.880117 -2.876550 12 6 0 -7.419641 2.287058 -1.911560 13 1 0 -7.217830 1.242661 -1.755458 14 6 0 -8.662514 2.713243 -1.974425 15 1 0 -8.901183 3.750319 -2.125303 16 1 0 -9.495299 2.040846 -1.892618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073466 0.000000 3 H 1.074456 1.825393 0.000000 4 C 1.315442 2.090994 2.091242 0.000000 5 H 2.073389 2.416876 3.042315 1.077401 0.000000 6 C 2.507444 3.487818 2.766012 1.509600 2.196770 7 H 2.638469 3.709054 2.449910 2.140237 3.074292 8 H 3.201589 4.098734 3.518801 2.130132 2.521339 9 C 3.578146 4.459966 3.875177 2.538502 2.862889 10 H 4.488607 5.433817 4.651058 3.459319 3.811407 11 H 3.919752 4.631929 4.462090 2.731458 2.622462 12 C 3.704932 4.502301 3.830578 3.084748 3.534104 13 H 3.215688 3.829988 3.447373 2.832218 3.212577 14 C 4.809416 5.630389 4.723582 4.317464 4.840360 15 H 5.519446 6.424318 5.384841 4.911271 5.443960 16 H 5.269334 5.987020 5.108914 4.986252 5.519301 6 7 8 9 10 6 C 0.000000 7 H 1.084284 0.000000 8 H 1.087828 1.757399 0.000000 9 C 1.549742 2.163394 2.153606 0.000000 10 H 2.162814 2.515571 2.419125 1.085163 0.000000 11 H 2.158632 3.048857 2.495793 1.087819 1.753910 12 C 2.534652 2.740772 3.452450 1.509218 2.134896 13 H 2.843445 3.111273 3.852689 2.199294 3.072081 14 C 3.579736 3.506867 4.430037 2.500625 2.619111 15 H 3.887876 3.747281 4.553375 2.757706 2.425784 16 H 4.456461 4.306424 5.385109 3.482646 3.690643 11 12 13 14 15 11 H 0.000000 12 C 2.139554 0.000000 13 H 2.557532 1.075110 0.000000 14 C 3.192676 1.315416 2.073082 0.000000 15 H 3.491389 2.093271 3.042829 1.074827 0.000000 16 H 4.100107 2.090295 2.417184 1.073471 1.824668 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.277780 -0.965826 0.140120 2 1 0 3.015225 -1.481771 -0.444948 3 1 0 2.059054 -1.380948 1.106705 4 6 0 1.686886 0.126075 -0.294603 5 1 0 1.929734 0.513773 -1.270055 6 6 0 0.658221 0.918907 0.474915 7 1 0 0.520494 0.492168 1.462133 8 1 0 1.013401 1.939917 0.596386 9 6 0 -0.708487 0.965451 -0.254225 10 1 0 -1.366112 1.652005 0.268987 11 1 0 -0.553289 1.357418 -1.257033 12 6 0 -1.352961 -0.397149 -0.329826 13 1 0 -0.780836 -1.154682 -0.834483 14 6 0 -2.523804 -0.696024 0.189904 15 1 0 -3.120795 0.034678 0.704616 16 1 0 -2.942686 -1.681158 0.109976 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9638887 1.9375832 1.6649999 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7576462383 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= 9.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003375 0.002595 0.000806 Ang= -0.50 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=4722999. 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) = -231.692605913 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 0.000688103 -0.000370672 0.001360773 2 1 -0.000679198 -0.000374487 -0.000348540 3 1 -0.000010366 -0.000056612 0.000007582 4 6 0.000436417 0.001263913 -0.001471154 5 1 0.000223584 -0.000077583 0.000275492 6 6 0.000324250 0.000134142 0.001282361 7 1 0.000402687 0.000150169 -0.000286253 8 1 -0.000314783 -0.000630736 0.000685582 9 6 -0.000795378 0.000218015 -0.000876881 10 1 0.000171191 -0.000564467 -0.000441338 11 1 -0.000662685 0.000001235 0.000135136 12 6 0.001453799 0.000057970 0.000344868 13 1 0.000014616 0.000045102 -0.000206174 14 6 -0.001111894 0.000058948 -0.001342304 15 1 -0.000058766 0.000000270 0.000212641 16 1 -0.000081577 0.000144793 0.000668208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471154 RMS 0.000621966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001844017 RMS 0.000421396 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= -8.19D-04 DEPred=-8.89D-04 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 8.4853D-01 7.0393D-01 Trust test= 9.21D-01 RLast= 2.35D-01 DXMaxT set to 7.04D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00238 0.00240 0.01264 0.01329 Eigenvalues --- 0.02681 0.02682 0.02682 0.02909 0.03973 Eigenvalues --- 0.04045 0.05281 0.05359 0.09066 0.09654 Eigenvalues --- 0.12532 0.12885 0.14211 0.15999 0.16000 Eigenvalues --- 0.16000 0.16010 0.16030 0.20256 0.21986 Eigenvalues --- 0.22006 0.23439 0.27556 0.28520 0.30996 Eigenvalues --- 0.36984 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37269 0.37470 Eigenvalues --- 0.53929 0.58369 RFO step: Lambda=-1.42646036D-04 EMin= 2.35596620D-03 Quartic linear search produced a step of -0.02928. Iteration 1 RMS(Cart)= 0.03084572 RMS(Int)= 0.00038906 Iteration 2 RMS(Cart)= 0.00054957 RMS(Int)= 0.00002449 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00002449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02856 0.00000 -0.00002 0.00000 -0.00002 2.02854 R2 2.03043 0.00000 -0.00012 0.00030 0.00019 2.03061 R3 2.48583 0.00128 -0.00004 0.00319 0.00315 2.48897 R4 2.03599 -0.00004 -0.00016 0.00029 0.00013 2.03612 R5 2.85273 -0.00010 0.00050 -0.00142 -0.00092 2.85181 R6 2.04900 -0.00042 -0.00016 -0.00082 -0.00098 2.04802 R7 2.05570 -0.00072 -0.00010 -0.00187 -0.00197 2.05373 R8 2.92859 0.00184 0.00055 0.00423 0.00478 2.93337 R9 2.05066 -0.00052 -0.00014 -0.00119 -0.00132 2.04934 R10 2.05568 -0.00047 -0.00013 -0.00113 -0.00126 2.05442 R11 2.85201 -0.00038 0.00046 -0.00223 -0.00177 2.85024 R12 2.03166 -0.00007 -0.00021 0.00041 0.00020 2.03187 R13 2.48578 0.00127 -0.00003 0.00314 0.00311 2.48889 R14 2.03113 -0.00002 -0.00011 0.00023 0.00012 2.03125 R15 2.02857 0.00002 -0.00003 0.00010 0.00007 2.02863 A1 2.03137 -0.00008 0.00073 -0.00220 -0.00155 2.02982 A2 2.12637 0.00007 -0.00028 0.00112 0.00076 2.12713 A3 2.12534 0.00002 -0.00045 0.00140 0.00087 2.12621 A4 2.09053 -0.00026 -0.00014 -0.00110 -0.00125 2.08928 A5 2.18166 0.00005 -0.00058 0.00129 0.00070 2.18236 A6 2.01099 0.00022 0.00072 -0.00020 0.00051 2.01150 A7 1.92194 0.00036 -0.00059 0.00457 0.00399 1.92593 A8 1.90431 -0.00036 -0.00050 -0.00261 -0.00310 1.90122 A9 1.95722 -0.00045 0.00039 -0.00319 -0.00280 1.95442 A10 1.88515 -0.00029 0.00026 -0.00373 -0.00346 1.88169 A11 1.90517 0.00006 0.00006 0.00124 0.00130 1.90646 A12 1.88840 0.00068 0.00039 0.00363 0.00401 1.89241 A13 1.90349 0.00035 0.00031 0.00326 0.00357 1.90706 A14 1.89518 0.00029 0.00018 0.00161 0.00179 1.89697 A15 1.95308 -0.00011 0.00040 -0.00179 -0.00139 1.95169 A16 1.87860 -0.00020 0.00030 -0.00316 -0.00286 1.87574 A17 1.91408 -0.00009 -0.00103 0.00305 0.00201 1.91609 A18 1.91778 -0.00024 -0.00016 -0.00301 -0.00317 1.91461 A19 2.01798 -0.00015 0.00068 -0.00220 -0.00151 2.01647 A20 2.17176 0.00025 -0.00057 0.00222 0.00165 2.17341 A21 2.09328 -0.00009 -0.00011 -0.00002 -0.00013 2.09316 A22 2.12837 0.00003 -0.00044 0.00136 0.00084 2.12921 A23 2.12518 0.00009 -0.00030 0.00132 0.00093 2.12612 A24 2.02952 -0.00010 0.00074 -0.00236 -0.00170 2.02782 D1 0.01795 -0.00067 -0.00093 -0.01876 -0.01969 -0.00174 D2 -3.12446 -0.00079 -0.00074 -0.02829 -0.02903 3.12969 D3 -3.14029 0.00009 0.00001 0.00531 0.00531 -3.13498 D4 0.00048 -0.00004 0.00019 -0.00423 -0.00403 -0.00355 D5 0.05938 0.00021 -0.00113 0.02008 0.01896 0.07834 D6 2.12561 -0.00014 -0.00144 0.01667 0.01522 2.14083 D7 -2.06574 0.00018 -0.00104 0.01744 0.01641 -2.04934 D8 -3.08299 0.00009 -0.00095 0.01093 0.00998 -3.07301 D9 -1.01676 -0.00026 -0.00126 0.00752 0.00625 -1.01051 D10 1.07507 0.00006 -0.00086 0.00829 0.00743 1.08250 D11 -3.01011 0.00024 -0.00236 0.04899 0.04663 -2.96347 D12 -0.96765 0.00036 -0.00171 0.04792 0.04621 -0.92144 D13 1.15222 0.00018 -0.00152 0.04408 0.04256 1.19478 D14 1.13839 0.00003 -0.00191 0.04444 0.04254 1.18092 D15 -3.10234 0.00016 -0.00126 0.04337 0.04211 -3.06023 D16 -0.98248 -0.00003 -0.00108 0.03954 0.03846 -0.94401 D17 -0.90901 -0.00004 -0.00247 0.04617 0.04370 -0.86532 D18 1.13345 0.00008 -0.00183 0.04510 0.04327 1.17672 D19 -3.02988 -0.00010 -0.00164 0.04127 0.03962 -2.99025 D20 -1.02966 0.00009 -0.00059 0.01426 0.01367 -1.01599 D21 2.09242 0.00010 -0.00028 0.01463 0.01435 2.10677 D22 3.13877 -0.00023 -0.00053 0.00922 0.00869 -3.13572 D23 -0.02233 -0.00022 -0.00022 0.00960 0.00937 -0.01296 D24 1.07712 0.00021 -0.00020 0.01306 0.01286 1.08998 D25 -2.08398 0.00022 0.00011 0.01343 0.01354 -2.07044 D26 0.01585 -0.00019 -0.00042 -0.00588 -0.00631 0.00955 D27 3.14089 0.00058 0.00055 0.01862 0.01917 -3.12313 D28 3.13714 -0.00018 -0.00010 -0.00551 -0.00561 3.13153 D29 -0.02101 0.00059 0.00087 0.01899 0.01986 -0.00115 Item Value Threshold Converged? Maximum Force 0.001844 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.095664 0.001800 NO RMS Displacement 0.030930 0.001200 NO Predicted change in Energy=-7.346316D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.892543 0.946955 0.455972 2 1 0 -4.408844 -0.008580 0.528729 3 1 0 -5.567040 1.201060 1.252935 4 6 0 -4.678595 1.759383 -0.558404 5 1 0 -3.999511 1.467414 -1.342325 6 6 0 -5.329376 3.108811 -0.739927 7 1 0 -5.939521 3.351955 0.122136 8 1 0 -4.554083 3.865895 -0.822685 9 6 0 -6.206907 3.163260 -2.019191 10 1 0 -6.504528 4.189295 -2.205563 11 1 0 -5.608249 2.838033 -2.866382 12 6 0 -7.431135 2.290773 -1.896916 13 1 0 -7.241259 1.250031 -1.704835 14 6 0 -8.670606 2.726517 -1.989064 15 1 0 -8.898547 3.761074 -2.171076 16 1 0 -9.511557 2.068512 -1.878401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073455 0.000000 3 H 1.074553 1.824588 0.000000 4 C 1.317107 2.092921 2.093324 0.000000 5 H 2.074189 2.418048 3.043595 1.077467 0.000000 6 C 2.508908 3.489268 2.769024 1.509113 2.196727 7 H 2.644170 3.715035 2.458413 2.142278 3.075676 8 H 3.204642 4.105968 3.526418 2.126674 2.516007 9 C 3.572953 4.448089 3.868652 2.537815 2.864723 10 H 4.493889 5.430507 4.665795 3.457114 3.798543 11 H 3.889274 4.590050 4.432849 2.711919 2.605645 12 C 3.713001 4.506109 3.818886 3.106520 3.572329 13 H 3.205840 3.820403 3.399090 2.853242 3.269190 14 C 4.839298 5.655320 4.740221 4.349516 4.880855 15 H 5.555963 6.454198 5.420006 4.941202 5.472501 16 H 5.295515 6.012176 5.110475 5.019509 5.570579 6 7 8 9 10 6 C 0.000000 7 H 1.083766 0.000000 8 H 1.086786 1.753926 0.000000 9 C 1.552270 2.166191 2.158043 0.000000 10 H 2.167146 2.537430 2.412711 1.084464 0.000000 11 H 2.161690 3.050425 2.518822 1.087150 1.750973 12 C 2.534799 2.725361 3.451436 1.508284 2.135006 13 H 2.835738 3.074155 3.852512 2.197533 3.071283 14 C 3.587522 3.508157 4.427684 2.502292 2.622687 15 H 3.900336 3.765905 4.550112 2.761409 2.432260 16 H 4.457464 4.290549 5.377887 3.484107 3.694181 11 12 13 14 15 11 H 0.000000 12 C 2.135947 0.000000 13 H 2.556886 1.075217 0.000000 14 C 3.187499 1.317062 2.074568 0.000000 15 H 3.487337 2.095292 3.044557 1.074893 0.000000 16 H 4.099277 2.092342 2.419564 1.073506 1.823789 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.285642 -0.965255 0.131207 2 1 0 3.016338 -1.479027 -0.464130 3 1 0 2.051387 -1.406218 1.082702 4 6 0 1.701471 0.139414 -0.284992 5 1 0 1.957874 0.548772 -1.248122 6 6 0 0.656918 0.910095 0.484670 7 1 0 0.510368 0.470820 1.464521 8 1 0 1.004338 1.930083 0.626188 9 6 0 -0.701948 0.954068 -0.264393 10 1 0 -1.360218 1.660204 0.229684 11 1 0 -0.531356 1.318467 -1.274347 12 6 0 -1.357072 -0.403468 -0.317580 13 1 0 -0.778628 -1.179205 -0.786332 14 6 0 -2.544942 -0.679123 0.180046 15 1 0 -3.147305 0.068368 0.663585 16 1 0 -2.963217 -1.666645 0.132506 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0495058 1.9198988 1.6543904 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5611836020 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= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000279 0.001045 0.000913 Ang= -0.16 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=4722985. 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) = -231.692645151 A.U. after 11 cycles NFock= 11 Conv=0.18D-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 -0.000572545 0.000009970 -0.000972251 2 1 0.000414327 0.000213338 0.000112972 3 1 0.000224285 0.000248547 0.000023936 4 6 -0.000620057 -0.000820333 0.000385822 5 1 0.000022882 0.000011766 0.000249446 6 6 0.000730741 0.000378773 0.000580816 7 1 0.000024938 -0.000122718 -0.000074104 8 1 -0.000070276 0.000128533 -0.000049656 9 6 -0.000143634 0.000127563 -0.000614768 10 1 -0.000166107 -0.000106990 0.000018085 11 1 0.000123689 0.000006077 0.000028509 12 6 -0.000952403 0.000280398 0.000108970 13 1 -0.000050343 0.000038627 -0.000038172 14 6 0.000750081 -0.000136637 0.000853976 15 1 0.000173912 -0.000071776 -0.000225502 16 1 0.000110510 -0.000185137 -0.000388078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972251 RMS 0.000382213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001120582 RMS 0.000249538 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= -3.92D-05 DEPred=-7.35D-05 R= 5.34D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.1839D+00 4.3242D-01 Trust test= 5.34D-01 RLast= 1.44D-01 DXMaxT set to 7.04D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00228 0.00238 0.00270 0.01266 0.01367 Eigenvalues --- 0.02627 0.02681 0.02682 0.03612 0.03947 Eigenvalues --- 0.04357 0.05349 0.05356 0.09056 0.09698 Eigenvalues --- 0.12616 0.12859 0.13963 0.15995 0.16000 Eigenvalues --- 0.16000 0.16008 0.16018 0.19643 0.21957 Eigenvalues --- 0.21999 0.23118 0.27559 0.28520 0.30947 Eigenvalues --- 0.36895 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37265 0.37412 Eigenvalues --- 0.53934 0.60772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.76807298D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68920 0.31080 Iteration 1 RMS(Cart)= 0.00857104 RMS(Int)= 0.00002314 Iteration 2 RMS(Cart)= 0.00004524 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02854 0.00000 0.00001 0.00003 0.00004 2.02857 R2 2.03061 -0.00006 -0.00006 -0.00006 -0.00012 2.03049 R3 2.48897 -0.00095 -0.00098 -0.00044 -0.00142 2.48756 R4 2.03612 -0.00017 -0.00004 -0.00027 -0.00031 2.03581 R5 2.85181 0.00005 0.00029 -0.00033 -0.00004 2.85177 R6 2.04802 -0.00010 0.00030 -0.00050 -0.00019 2.04783 R7 2.05373 0.00004 0.00061 -0.00056 0.00006 2.05378 R8 2.93337 0.00030 -0.00148 0.00311 0.00162 2.93499 R9 2.04934 -0.00006 0.00041 -0.00053 -0.00012 2.04922 R10 2.05442 0.00004 0.00039 -0.00029 0.00010 2.05452 R11 2.85024 0.00004 0.00055 -0.00072 -0.00017 2.85008 R12 2.03187 -0.00005 -0.00006 -0.00008 -0.00014 2.03172 R13 2.48889 -0.00112 -0.00097 -0.00067 -0.00163 2.48725 R14 2.03125 -0.00007 -0.00004 -0.00008 -0.00012 2.03113 R15 2.02863 -0.00001 -0.00002 0.00003 0.00001 2.02864 A1 2.02982 0.00020 0.00048 0.00025 0.00074 2.03055 A2 2.12713 -0.00007 -0.00024 0.00004 -0.00019 2.12694 A3 2.12621 -0.00013 -0.00027 -0.00026 -0.00053 2.12569 A4 2.08928 -0.00011 0.00039 -0.00104 -0.00066 2.08863 A5 2.18236 -0.00001 -0.00022 0.00047 0.00025 2.18261 A6 2.01150 0.00012 -0.00016 0.00060 0.00044 2.01194 A7 1.92593 0.00002 -0.00124 -0.00005 -0.00130 1.92463 A8 1.90122 0.00037 0.00096 0.00104 0.00200 1.90322 A9 1.95442 -0.00056 0.00087 -0.00253 -0.00166 1.95276 A10 1.88169 -0.00005 0.00108 -0.00084 0.00023 1.88192 A11 1.90646 0.00014 -0.00040 -0.00017 -0.00057 1.90589 A12 1.89241 0.00009 -0.00125 0.00266 0.00142 1.89383 A13 1.90706 0.00024 -0.00111 0.00278 0.00168 1.90874 A14 1.89697 -0.00001 -0.00056 0.00016 -0.00039 1.89658 A15 1.95169 -0.00038 0.00043 -0.00139 -0.00096 1.95074 A16 1.87574 -0.00002 0.00089 -0.00055 0.00034 1.87608 A17 1.91609 0.00002 -0.00063 0.00016 -0.00046 1.91563 A18 1.91461 0.00016 0.00098 -0.00113 -0.00014 1.91447 A19 2.01647 0.00002 0.00047 -0.00060 -0.00013 2.01634 A20 2.17341 0.00006 -0.00051 0.00101 0.00049 2.17390 A21 2.09316 -0.00007 0.00004 -0.00034 -0.00030 2.09285 A22 2.12921 -0.00011 -0.00026 -0.00018 -0.00043 2.12878 A23 2.12612 -0.00010 -0.00029 -0.00003 -0.00031 2.12580 A24 2.02782 0.00021 0.00053 0.00024 0.00077 2.02860 D1 -0.00174 0.00032 0.00612 -0.00204 0.00408 0.00234 D2 3.12969 0.00047 0.00902 0.00138 0.01041 3.14010 D3 -3.13498 -0.00032 -0.00165 -0.00761 -0.00926 3.13894 D4 -0.00355 -0.00017 0.00125 -0.00419 -0.00294 -0.00648 D5 0.07834 -0.00017 -0.00589 0.00862 0.00273 0.08107 D6 2.14083 0.00001 -0.00473 0.00819 0.00346 2.14429 D7 -2.04934 0.00002 -0.00510 0.01061 0.00551 -2.04383 D8 -3.07301 -0.00003 -0.00310 0.01190 0.00880 -3.06421 D9 -1.01051 0.00014 -0.00194 0.01147 0.00953 -1.00098 D10 1.08250 0.00016 -0.00231 0.01389 0.01158 1.09408 D11 -2.96347 -0.00025 -0.01449 0.00089 -0.01360 -2.97707 D12 -0.92144 -0.00015 -0.01436 0.00188 -0.01248 -0.93392 D13 1.19478 -0.00020 -0.01323 -0.00031 -0.01353 1.18124 D14 1.18092 0.00000 -0.01322 0.00278 -0.01044 1.17048 D15 -3.06023 0.00010 -0.01309 0.00377 -0.00932 -3.06955 D16 -0.94401 0.00005 -0.01195 0.00158 -0.01038 -0.95439 D17 -0.86532 -0.00007 -0.01358 0.00238 -0.01120 -0.87652 D18 1.17672 0.00003 -0.01345 0.00337 -0.01008 1.16664 D19 -2.99025 -0.00002 -0.01232 0.00118 -0.01114 -3.00139 D20 -1.01599 0.00003 -0.00425 0.00525 0.00100 -1.01499 D21 2.10677 0.00012 -0.00446 0.00966 0.00520 2.11197 D22 -3.13572 -0.00003 -0.00270 0.00254 -0.00016 -3.13588 D23 -0.01296 0.00006 -0.00291 0.00695 0.00404 -0.00893 D24 1.08998 -0.00012 -0.00400 0.00379 -0.00021 1.08977 D25 -2.07044 -0.00003 -0.00421 0.00819 0.00399 -2.06646 D26 0.00955 0.00016 0.00196 0.00028 0.00224 0.01179 D27 -3.12313 -0.00040 -0.00596 -0.00301 -0.00897 -3.13210 D28 3.13153 0.00025 0.00174 0.00487 0.00662 3.13815 D29 -0.00115 -0.00031 -0.00617 0.00158 -0.00459 -0.00574 Item Value Threshold Converged? Maximum Force 0.001121 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.021683 0.001800 NO RMS Displacement 0.008573 0.001200 NO Predicted change in Energy=-1.703176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.903806 0.946118 0.452558 2 1 0 -4.420278 -0.009212 0.529318 3 1 0 -5.574294 1.206640 1.250747 4 6 0 -4.683706 1.756958 -0.560799 5 1 0 -4.002457 1.462051 -1.341514 6 6 0 -5.323744 3.111551 -0.741854 7 1 0 -5.929393 3.359158 0.121977 8 1 0 -4.543909 3.863614 -0.828037 9 6 0 -6.206922 3.168606 -2.018158 10 1 0 -6.509725 4.193814 -2.200303 11 1 0 -5.610406 2.848038 -2.868699 12 6 0 -7.427188 2.291053 -1.893640 13 1 0 -7.232387 1.250571 -1.705547 14 6 0 -8.668035 2.720645 -1.983784 15 1 0 -8.900658 3.753744 -2.167773 16 1 0 -9.505394 2.057038 -1.879489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073474 0.000000 3 H 1.074491 1.824968 0.000000 4 C 1.316358 2.092154 2.092295 0.000000 5 H 2.072996 2.416444 3.042322 1.077305 0.000000 6 C 2.508400 3.488738 2.768018 1.509090 2.196871 7 H 2.642702 3.713391 2.456329 2.141253 3.074720 8 H 3.206436 4.105664 3.527400 2.128135 2.514823 9 C 3.569594 4.447500 3.864618 2.537091 2.868770 10 H 4.490455 5.429738 4.659184 3.458408 3.806106 11 H 3.891958 4.596391 4.434561 2.715812 2.615101 12 C 3.698778 4.494826 3.807406 3.096517 3.566633 13 H 3.189420 3.806525 3.389820 2.839481 3.257251 14 C 4.822254 5.640146 4.725001 4.339177 4.874852 15 H 5.542899 6.442666 5.407284 4.934795 5.470551 16 H 5.277045 5.994176 5.096578 5.007761 5.561091 6 7 8 9 10 6 C 0.000000 7 H 1.083663 0.000000 8 H 1.086815 1.754015 0.000000 9 C 1.553129 2.166451 2.159869 0.000000 10 H 2.169082 2.535039 2.420037 1.084398 0.000000 11 H 2.162194 3.050761 2.516568 1.087205 1.751183 12 C 2.534621 2.728910 3.452789 1.508195 2.134544 13 H 2.834584 3.079574 3.850445 2.197308 3.070782 14 C 3.588799 3.513131 4.432893 2.501785 2.622100 15 H 3.903841 3.771879 4.559411 2.760613 2.431312 16 H 4.460091 4.299903 5.383828 3.483494 3.693611 11 12 13 14 15 11 H 0.000000 12 C 2.135807 0.000000 13 H 2.556491 1.075142 0.000000 14 C 3.185655 1.316197 2.073552 0.000000 15 H 3.483871 2.094212 3.043461 1.074829 0.000000 16 H 4.095748 2.091388 2.418100 1.073509 1.824177 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275189 -0.970317 0.132467 2 1 0 3.007665 -1.486368 -0.458733 3 1 0 2.042556 -1.403326 1.087933 4 6 0 1.697226 0.135475 -0.287034 5 1 0 1.958088 0.541184 -1.250330 6 6 0 0.659973 0.916785 0.481740 7 1 0 0.516323 0.484035 1.464805 8 1 0 1.011104 1.936616 0.615233 9 6 0 -0.702724 0.957948 -0.262286 10 1 0 -1.362818 1.660000 0.235026 11 1 0 -0.536802 1.324639 -1.272248 12 6 0 -1.352113 -0.402231 -0.315765 13 1 0 -0.771771 -1.174494 -0.787720 14 6 0 -2.538270 -0.683238 0.180663 15 1 0 -3.144900 0.062137 0.661989 16 1 0 -2.955131 -1.670957 0.125335 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0092093 1.9303676 1.6594140 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6708294054 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000666 -0.000113 0.000214 Ang= 0.08 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=4722955. 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) = -231.692660163 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016718 -0.000058086 0.000246222 2 1 0.000003638 0.000013770 -0.000064455 3 1 -0.000076239 -0.000000290 -0.000071482 4 6 0.000244600 0.000036349 -0.000138724 5 1 -0.000108999 -0.000071136 -0.000032808 6 6 0.000027044 0.000179872 0.000199683 7 1 -0.000064131 -0.000027820 -0.000036630 8 1 -0.000068373 -0.000041276 -0.000106715 9 6 0.000079795 0.000074663 -0.000184607 10 1 0.000003899 -0.000002525 0.000102414 11 1 0.000071936 -0.000016689 0.000055339 12 6 0.000000718 -0.000222060 -0.000070787 13 1 -0.000027497 0.000053847 0.000090501 14 6 -0.000192892 0.000102914 -0.000052098 15 1 0.000038075 0.000017325 0.000077099 16 1 0.000051710 -0.000038859 -0.000012953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246222 RMS 0.000098816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158236 RMS 0.000053484 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= -1.50D-05 DEPred=-1.70D-05 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 1.1839D+00 1.3370D-01 Trust test= 8.81D-01 RLast= 4.46D-02 DXMaxT set to 7.04D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00236 0.00240 0.00271 0.01265 0.01453 Eigenvalues --- 0.02661 0.02681 0.02800 0.03651 0.04004 Eigenvalues --- 0.04652 0.05309 0.05363 0.09031 0.09716 Eigenvalues --- 0.12655 0.12863 0.14387 0.15938 0.16000 Eigenvalues --- 0.16000 0.16010 0.16030 0.20006 0.21653 Eigenvalues --- 0.21996 0.22756 0.27713 0.28528 0.30738 Eigenvalues --- 0.36729 0.37192 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37285 0.37406 Eigenvalues --- 0.53926 0.61346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.86851160D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.74962 0.16628 0.08410 Iteration 1 RMS(Cart)= 0.00156813 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02857 -0.00002 -0.00001 -0.00003 -0.00004 2.02853 R2 2.03049 -0.00001 0.00001 -0.00006 -0.00004 2.03045 R3 2.48756 0.00012 0.00009 0.00010 0.00019 2.48774 R4 2.03581 -0.00003 0.00007 -0.00017 -0.00011 2.03571 R5 2.85177 0.00010 0.00009 0.00032 0.00041 2.85217 R6 2.04783 0.00000 0.00013 -0.00019 -0.00006 2.04777 R7 2.05378 -0.00007 0.00015 -0.00033 -0.00018 2.05361 R8 2.93499 -0.00002 -0.00081 0.00076 -0.00004 2.93494 R9 2.04922 -0.00002 0.00014 -0.00023 -0.00009 2.04912 R10 2.05452 0.00000 0.00008 -0.00012 -0.00004 2.05448 R11 2.85008 0.00016 0.00019 0.00038 0.00057 2.85065 R12 2.03172 -0.00004 0.00002 -0.00014 -0.00012 2.03160 R13 2.48725 0.00012 0.00015 0.00003 0.00018 2.48743 R14 2.03113 0.00000 0.00002 -0.00006 -0.00004 2.03109 R15 2.02864 -0.00002 -0.00001 -0.00004 -0.00005 2.02859 A1 2.03055 0.00007 -0.00005 0.00061 0.00056 2.03111 A2 2.12694 -0.00005 -0.00002 -0.00032 -0.00033 2.12661 A3 2.12569 -0.00002 0.00006 -0.00029 -0.00023 2.12546 A4 2.08863 0.00001 0.00027 -0.00029 -0.00002 2.08860 A5 2.18261 -0.00008 -0.00012 -0.00035 -0.00048 2.18214 A6 2.01194 0.00007 -0.00015 0.00064 0.00048 2.01242 A7 1.92463 0.00003 -0.00001 0.00013 0.00012 1.92475 A8 1.90322 0.00005 -0.00024 0.00057 0.00033 1.90355 A9 1.95276 -0.00003 0.00065 -0.00099 -0.00034 1.95242 A10 1.88192 0.00005 0.00023 0.00049 0.00072 1.88264 A11 1.90589 -0.00002 0.00003 -0.00020 -0.00017 1.90572 A12 1.89383 -0.00008 -0.00069 0.00005 -0.00064 1.89318 A13 1.90874 -0.00007 -0.00072 0.00013 -0.00059 1.90815 A14 1.89658 -0.00007 -0.00005 -0.00029 -0.00034 1.89624 A15 1.95074 0.00006 0.00036 -0.00034 0.00001 1.95075 A16 1.87608 0.00005 0.00016 0.00047 0.00063 1.87671 A17 1.91563 -0.00001 -0.00005 -0.00019 -0.00024 1.91539 A18 1.91447 0.00004 0.00030 0.00025 0.00055 1.91502 A19 2.01634 0.00004 0.00016 0.00021 0.00037 2.01670 A20 2.17390 -0.00005 -0.00026 -0.00009 -0.00035 2.17356 A21 2.09285 0.00001 0.00009 -0.00013 -0.00005 2.09280 A22 2.12878 -0.00001 0.00004 -0.00022 -0.00018 2.12860 A23 2.12580 -0.00006 0.00000 -0.00037 -0.00037 2.12544 A24 2.02860 0.00007 -0.00005 0.00059 0.00055 2.02914 D1 0.00234 0.00001 0.00063 0.00103 0.00166 0.00400 D2 3.14010 -0.00005 -0.00016 -0.00122 -0.00138 3.13871 D3 3.13894 0.00011 0.00187 0.00156 0.00344 -3.14081 D4 -0.00648 0.00005 0.00107 -0.00069 0.00039 -0.00609 D5 0.08107 -0.00002 -0.00228 0.00054 -0.00173 0.07933 D6 2.14429 0.00008 -0.00215 0.00157 -0.00058 2.14371 D7 -2.04383 0.00000 -0.00276 0.00138 -0.00138 -2.04521 D8 -3.06421 -0.00008 -0.00304 -0.00162 -0.00466 -3.06887 D9 -1.00098 0.00003 -0.00291 -0.00060 -0.00351 -1.00449 D10 1.09408 -0.00006 -0.00352 -0.00078 -0.00431 1.08978 D11 -2.97707 0.00000 -0.00052 -0.00041 -0.00092 -2.97800 D12 -0.93392 -0.00001 -0.00076 0.00007 -0.00069 -0.93461 D13 1.18124 0.00003 -0.00019 -0.00003 -0.00023 1.18102 D14 1.17048 0.00000 -0.00096 0.00022 -0.00074 1.16974 D15 -3.06955 -0.00002 -0.00121 0.00070 -0.00051 -3.07006 D16 -0.95439 0.00002 -0.00064 0.00059 -0.00004 -0.95443 D17 -0.87652 -0.00001 -0.00087 -0.00028 -0.00115 -0.87767 D18 1.16664 -0.00002 -0.00111 0.00020 -0.00092 1.16572 D19 -3.00139 0.00002 -0.00054 0.00009 -0.00045 -3.00184 D20 -1.01499 0.00001 -0.00140 0.00095 -0.00045 -1.01544 D21 2.11197 -0.00004 -0.00251 -0.00012 -0.00263 2.10934 D22 -3.13588 0.00006 -0.00069 0.00114 0.00045 -3.13543 D23 -0.00893 0.00002 -0.00180 0.00007 -0.00173 -0.01065 D24 1.08977 -0.00002 -0.00103 0.00053 -0.00050 1.08928 D25 -2.06646 -0.00006 -0.00214 -0.00054 -0.00268 -2.06913 D26 0.01179 -0.00005 -0.00003 -0.00041 -0.00044 0.01135 D27 -3.13210 0.00000 0.00063 -0.00060 0.00003 -3.13207 D28 3.13815 -0.00009 -0.00118 -0.00152 -0.00271 3.13544 D29 -0.00574 -0.00004 -0.00052 -0.00172 -0.00224 -0.00798 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.006577 0.001800 NO RMS Displacement 0.001569 0.001200 NO Predicted change in Energy=-1.210300D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.903736 0.946874 0.453327 2 1 0 -4.421272 -0.009012 0.529549 3 1 0 -5.574055 1.208198 1.251365 4 6 0 -4.683851 1.757033 -0.560751 5 1 0 -4.005268 1.460189 -1.342974 6 6 0 -5.323996 3.111816 -0.741806 7 1 0 -5.930442 3.359084 0.121526 8 1 0 -4.544485 3.864057 -0.828191 9 6 0 -6.206344 3.168653 -2.018664 10 1 0 -6.509737 4.193790 -2.199938 11 1 0 -5.608709 2.848886 -2.868692 12 6 0 -7.426547 2.290363 -1.895069 13 1 0 -7.231798 1.249855 -1.707437 14 6 0 -8.667505 2.720332 -1.983241 15 1 0 -8.899966 3.753963 -2.164292 16 1 0 -9.504591 2.056305 -1.879708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073452 0.000000 3 H 1.074468 1.825246 0.000000 4 C 1.316458 2.092037 2.092235 0.000000 5 H 2.073025 2.416185 3.042233 1.077249 0.000000 6 C 2.508373 3.488670 2.767494 1.509305 2.197344 7 H 2.642532 3.713239 2.455577 2.141508 3.075201 8 H 3.206447 4.106008 3.526777 2.128496 2.516811 9 C 3.569850 4.447182 3.864746 2.536960 2.867079 10 H 4.490158 5.429119 4.658407 3.458118 3.805172 11 H 3.892357 4.596262 4.434853 2.715528 2.612914 12 C 3.699257 4.494171 3.808261 3.096324 3.563587 13 H 3.190700 3.806298 3.391807 2.839744 3.253854 14 C 4.821615 5.638610 4.724263 4.338308 4.871792 15 H 5.540897 6.440144 5.404565 4.933021 5.467544 16 H 5.276530 5.992511 5.096275 5.006870 5.557518 6 7 8 9 10 6 C 0.000000 7 H 1.083633 0.000000 8 H 1.086722 1.754377 0.000000 9 C 1.553105 2.166287 2.159303 0.000000 10 H 2.168594 2.534070 2.419221 1.084350 0.000000 11 H 2.161906 3.050445 2.515311 1.087182 1.751528 12 C 2.534862 2.728946 3.452684 1.508498 2.134601 13 H 2.835322 3.080174 3.850814 2.197772 3.070942 14 C 3.587962 3.511347 4.431878 2.501911 2.621831 15 H 3.901715 3.768151 4.557138 2.760325 2.430620 16 H 4.459406 4.298454 5.382965 3.483542 3.693310 11 12 13 14 15 11 H 0.000000 12 C 2.136451 0.000000 13 H 2.557309 1.075076 0.000000 14 C 3.186970 1.316292 2.073554 0.000000 15 H 3.485357 2.094175 3.043363 1.074807 0.000000 16 H 4.096849 2.091240 2.417774 1.073483 1.824446 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275377 -0.969966 0.132962 2 1 0 3.006802 -1.486712 -0.458891 3 1 0 2.042784 -1.402316 1.088711 4 6 0 1.696945 0.135451 -0.287193 5 1 0 1.955287 0.538917 -1.252046 6 6 0 0.659669 0.916720 0.482014 7 1 0 0.515473 0.483369 1.464701 8 1 0 1.010353 1.936599 0.615553 9 6 0 -0.702723 0.958340 -0.262494 10 1 0 -1.362775 1.659632 0.235839 11 1 0 -0.536135 1.326156 -1.271911 12 6 0 -1.352217 -0.402080 -0.317114 13 1 0 -0.772195 -1.174147 -0.789634 14 6 0 -2.537488 -0.683673 0.181346 15 1 0 -3.142645 0.061067 0.665451 16 1 0 -2.954327 -1.671320 0.125106 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0056441 1.9307620 1.6598722 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6707279537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 -0.000028 -0.000045 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661147 A.U. after 8 cycles NFock= 8 Conv=0.88D-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 0.000003770 -0.000003959 0.000031531 2 1 -0.000002976 -0.000001134 -0.000004763 3 1 0.000010614 0.000004393 0.000007223 4 6 -0.000067189 -0.000011301 -0.000044901 5 1 0.000032064 0.000029141 0.000008757 6 6 0.000072666 -0.000004606 0.000074633 7 1 -0.000003494 -0.000008249 0.000000413 8 1 -0.000009697 -0.000004445 -0.000019985 9 6 -0.000048346 -0.000027741 -0.000061012 10 1 -0.000000668 0.000010675 0.000008982 11 1 0.000000727 -0.000002528 0.000009508 12 6 0.000018555 0.000004344 0.000047042 13 1 0.000010007 -0.000003236 -0.000034700 14 6 -0.000014046 0.000017513 -0.000038533 15 1 -0.000003731 -0.000001165 -0.000009106 16 1 0.000001744 0.000002299 0.000024909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074633 RMS 0.000027021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063818 RMS 0.000014062 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= -9.85D-07 DEPred=-1.21D-06 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 1.1839D+00 3.2019D-02 Trust test= 8.14D-01 RLast= 1.07D-02 DXMaxT set to 7.04D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.00239 0.00272 0.01267 0.01673 Eigenvalues --- 0.02662 0.02678 0.03240 0.03665 0.03995 Eigenvalues --- 0.04612 0.05230 0.05358 0.09001 0.09469 Eigenvalues --- 0.12508 0.12833 0.14497 0.15897 0.16000 Eigenvalues --- 0.16000 0.16018 0.16030 0.19674 0.21489 Eigenvalues --- 0.22026 0.22737 0.27973 0.28498 0.30935 Eigenvalues --- 0.36730 0.37198 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37268 0.37411 Eigenvalues --- 0.53923 0.61370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.98190848D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81217 0.15050 0.02830 0.00903 Iteration 1 RMS(Cart)= 0.00077375 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02853 0.00000 0.00001 -0.00001 0.00000 2.02853 R2 2.03045 0.00000 0.00001 -0.00001 0.00000 2.03045 R3 2.48774 0.00002 -0.00001 0.00004 0.00003 2.48778 R4 2.03571 0.00001 0.00003 -0.00002 0.00001 2.03571 R5 2.85217 -0.00003 -0.00007 0.00001 -0.00005 2.85212 R6 2.04777 0.00000 0.00003 -0.00002 0.00000 2.04777 R7 2.05361 -0.00001 0.00005 -0.00007 -0.00002 2.05358 R8 2.93494 0.00006 -0.00010 0.00027 0.00018 2.93512 R9 2.04912 0.00001 0.00003 -0.00001 0.00002 2.04914 R10 2.05448 -0.00001 0.00002 -0.00002 -0.00001 2.05447 R11 2.85065 -0.00002 -0.00009 0.00006 -0.00003 2.85062 R12 2.03160 0.00000 0.00003 -0.00004 -0.00001 2.03159 R13 2.48743 0.00002 0.00000 0.00003 0.00003 2.48746 R14 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03109 R15 2.02859 0.00000 0.00001 -0.00001 0.00000 2.02858 A1 2.03111 0.00000 -0.00012 0.00015 0.00003 2.03115 A2 2.12661 0.00000 0.00006 -0.00010 -0.00004 2.12657 A3 2.12546 0.00000 0.00005 -0.00005 0.00001 2.12547 A4 2.08860 0.00001 0.00004 0.00003 0.00007 2.08868 A5 2.18214 0.00001 0.00007 -0.00007 0.00001 2.18215 A6 2.01242 -0.00002 -0.00011 0.00004 -0.00007 2.01235 A7 1.92475 -0.00001 -0.00001 0.00004 0.00003 1.92478 A8 1.90355 0.00000 -0.00011 0.00013 0.00002 1.90357 A9 1.95242 0.00002 0.00015 -0.00012 0.00003 1.95245 A10 1.88264 0.00001 -0.00011 0.00026 0.00014 1.88278 A11 1.90572 0.00000 0.00004 -0.00002 0.00002 1.90574 A12 1.89318 -0.00002 0.00003 -0.00027 -0.00024 1.89294 A13 1.90815 -0.00002 0.00002 -0.00019 -0.00017 1.90798 A14 1.89624 -0.00001 0.00006 -0.00012 -0.00006 1.89618 A15 1.95075 0.00003 0.00005 0.00007 0.00012 1.95087 A16 1.87671 0.00001 -0.00010 0.00019 0.00009 1.87680 A17 1.91539 -0.00001 0.00004 -0.00010 -0.00006 1.91533 A18 1.91502 -0.00001 -0.00007 0.00015 0.00008 1.91510 A19 2.01670 0.00000 -0.00005 0.00003 -0.00002 2.01669 A20 2.17356 -0.00001 0.00003 -0.00008 -0.00005 2.17351 A21 2.09280 0.00002 0.00002 0.00005 0.00007 2.09288 A22 2.12860 0.00001 0.00004 -0.00001 0.00003 2.12863 A23 2.12544 -0.00001 0.00007 -0.00013 -0.00006 2.12538 A24 2.02914 0.00000 -0.00012 0.00014 0.00003 2.02917 D1 0.00400 -0.00002 -0.00029 -0.00045 -0.00073 0.00326 D2 3.13871 0.00001 0.00013 0.00041 0.00054 3.13926 D3 -3.14081 -0.00002 -0.00035 -0.00048 -0.00083 3.14154 D4 -0.00609 0.00000 0.00007 0.00037 0.00045 -0.00565 D5 0.07933 -0.00001 0.00005 -0.00104 -0.00099 0.07835 D6 2.14371 0.00000 -0.00016 -0.00063 -0.00078 2.14293 D7 -2.04521 -0.00002 -0.00010 -0.00096 -0.00105 -2.04626 D8 -3.06887 0.00001 0.00046 -0.00022 0.00024 -3.06863 D9 -1.00449 0.00002 0.00025 0.00020 0.00045 -1.00405 D10 1.08978 0.00000 0.00031 -0.00013 0.00018 1.08995 D11 -2.97800 0.00000 0.00026 0.00028 0.00054 -2.97746 D12 -0.93461 0.00000 0.00018 0.00034 0.00052 -0.93409 D13 1.18102 0.00001 0.00016 0.00049 0.00066 1.18167 D14 1.16974 0.00000 0.00015 0.00033 0.00047 1.17021 D15 -3.07006 0.00000 0.00006 0.00039 0.00045 -3.06961 D16 -0.95443 0.00000 0.00005 0.00054 0.00059 -0.95384 D17 -0.87767 0.00000 0.00024 0.00019 0.00043 -0.87724 D18 1.16572 0.00000 0.00016 0.00024 0.00040 1.16612 D19 -3.00184 0.00000 0.00014 0.00040 0.00054 -3.00130 D20 -1.01544 -0.00001 -0.00008 -0.00070 -0.00078 -1.01622 D21 2.10934 0.00000 0.00017 -0.00040 -0.00023 2.10911 D22 -3.13543 0.00000 -0.00016 -0.00044 -0.00060 -3.13603 D23 -0.01065 0.00001 0.00009 -0.00014 -0.00005 -0.01070 D24 1.08928 -0.00001 -0.00002 -0.00071 -0.00072 1.08856 D25 -2.06913 0.00000 0.00023 -0.00040 -0.00017 -2.06930 D26 0.01135 0.00000 0.00006 -0.00023 -0.00017 0.01118 D27 -3.13207 0.00002 0.00016 0.00009 0.00025 -3.13182 D28 3.13544 0.00001 0.00031 0.00009 0.00040 3.13584 D29 -0.00798 0.00003 0.00041 0.00041 0.00082 -0.00716 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002740 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-8.918869D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.902885 0.946852 0.453732 2 1 0 -4.419822 -0.008722 0.530036 3 1 0 -5.572955 1.208091 1.252006 4 6 0 -4.683881 1.756808 -0.560721 5 1 0 -4.004940 1.460444 -1.342822 6 6 0 -5.324352 3.111424 -0.741636 7 1 0 -5.930997 3.358409 0.121640 8 1 0 -4.545053 3.863869 -0.827993 9 6 0 -6.206525 3.168313 -2.018728 10 1 0 -6.509608 4.193555 -2.199995 11 1 0 -5.608748 2.848377 -2.868586 12 6 0 -7.427033 2.290440 -1.895367 13 1 0 -7.232634 1.249765 -1.708334 14 6 0 -8.667826 2.720907 -1.983665 15 1 0 -8.899893 3.754666 -2.164495 16 1 0 -9.505149 2.057191 -1.880071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073450 0.000000 3 H 1.074467 1.825264 0.000000 4 C 1.316475 2.092027 2.092253 0.000000 5 H 2.073086 2.416231 3.042283 1.077253 0.000000 6 C 2.508367 3.488643 2.767506 1.509277 2.197273 7 H 2.642519 3.713221 2.455563 2.141504 3.075161 8 H 3.206220 4.105714 3.526491 2.128477 2.516590 9 C 3.570353 4.447702 3.865435 2.537040 2.867166 10 H 4.490534 5.429494 4.659037 3.458067 3.804997 11 H 3.892535 4.596432 4.435211 2.715352 2.612760 12 C 3.700651 4.495781 3.809862 3.096922 3.564397 13 H 3.192806 3.808675 3.394096 2.840818 3.255148 14 C 4.823168 5.640488 4.726141 4.338902 4.872571 15 H 5.542111 6.441631 5.406111 4.933384 5.468013 16 H 5.278288 5.994761 5.098336 5.007548 5.558511 6 7 8 9 10 6 C 0.000000 7 H 1.083635 0.000000 8 H 1.086710 1.754461 0.000000 9 C 1.553200 2.166386 2.159198 0.000000 10 H 2.168560 2.534216 2.418792 1.084360 0.000000 11 H 2.161941 3.050480 2.515291 1.087177 1.751589 12 C 2.535030 2.728919 3.452647 1.508482 2.134552 13 H 2.835810 3.080494 3.851185 2.197741 3.070894 14 C 3.588030 3.511261 4.431613 2.501880 2.621716 15 H 3.901638 3.767993 4.556620 2.760305 2.430503 16 H 4.459429 4.298207 5.382704 3.483495 3.693193 11 12 13 14 15 11 H 0.000000 12 C 2.136495 0.000000 13 H 2.557097 1.075071 0.000000 14 C 3.187051 1.316307 2.073606 0.000000 15 H 3.485504 2.094206 3.043413 1.074808 0.000000 16 H 4.096960 2.091221 2.417800 1.073481 1.824460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276395 -0.969473 0.132916 2 1 0 3.008277 -1.485571 -0.458933 3 1 0 2.044197 -1.401970 1.088694 4 6 0 1.697036 0.135465 -0.287278 5 1 0 1.955528 0.539574 -1.251825 6 6 0 0.659570 0.916217 0.482142 7 1 0 0.515325 0.482442 1.464637 8 1 0 1.009954 1.936146 0.615981 9 6 0 -0.702828 0.958030 -0.262542 10 1 0 -1.362704 1.659455 0.235859 11 1 0 -0.536032 1.325855 -1.271917 12 6 0 -1.352712 -0.402185 -0.317181 13 1 0 -0.773164 -1.174252 -0.790270 14 6 0 -2.538039 -0.683410 0.181394 15 1 0 -3.142857 0.061454 0.665733 16 1 0 -2.955062 -1.670988 0.125333 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0092664 1.9297669 1.6593856 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6600241131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 -0.000009 -0.000032 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661211 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000417 0.000000129 -0.000005968 2 1 -0.000005293 -0.000003154 -0.000000727 3 1 -0.000000239 -0.000002435 -0.000000713 4 6 0.000011277 0.000023370 0.000025464 5 1 -0.000006370 -0.000001426 -0.000007791 6 6 0.000011334 -0.000022268 0.000009462 7 1 0.000002195 0.000000605 -0.000004996 8 1 0.000002734 -0.000003944 0.000002085 9 6 -0.000035541 0.000005707 -0.000015127 10 1 0.000002452 0.000002790 -0.000004427 11 1 -0.000005342 0.000000548 0.000005978 12 6 0.000021744 0.000006863 -0.000009977 13 1 0.000002358 -0.000006637 0.000001666 14 6 0.000002684 0.000001679 0.000011100 15 1 -0.000000549 -0.000003169 -0.000006487 16 1 -0.000003029 0.000001341 0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035541 RMS 0.000009967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022805 RMS 0.000005954 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.38D-08 DEPred=-8.92D-08 R= 7.15D-01 Trust test= 7.15D-01 RLast= 3.13D-03 DXMaxT set to 7.04D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00240 0.00299 0.01286 0.01999 Eigenvalues --- 0.02646 0.02741 0.03091 0.03845 0.04155 Eigenvalues --- 0.04637 0.05161 0.05367 0.08972 0.09210 Eigenvalues --- 0.12697 0.12841 0.14543 0.15818 0.15936 Eigenvalues --- 0.16000 0.16001 0.16025 0.19861 0.21560 Eigenvalues --- 0.21983 0.23415 0.27826 0.28491 0.29131 Eigenvalues --- 0.36703 0.37179 0.37201 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37250 0.37332 0.37479 Eigenvalues --- 0.53927 0.60969 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.99532213D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.73713 0.23302 0.03356 -0.00031 -0.00340 Iteration 1 RMS(Cart)= 0.00042826 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R2 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.48778 0.00000 -0.00001 0.00001 0.00000 2.48778 R4 2.03571 0.00000 0.00000 0.00001 0.00001 2.03572 R5 2.85212 -0.00001 0.00000 -0.00006 -0.00006 2.85206 R6 2.04777 -0.00001 0.00000 0.00000 -0.00001 2.04777 R7 2.05358 0.00000 0.00001 -0.00001 -0.00001 2.05358 R8 2.93512 0.00002 -0.00002 0.00012 0.00009 2.93521 R9 2.04914 0.00000 -0.00001 0.00002 0.00001 2.04915 R10 2.05447 -0.00001 0.00000 -0.00001 -0.00001 2.05445 R11 2.85062 -0.00002 -0.00002 -0.00005 -0.00007 2.85055 R12 2.03159 0.00001 0.00001 0.00001 0.00002 2.03161 R13 2.48746 0.00000 -0.00001 0.00001 0.00000 2.48746 R14 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02858 0.00000 0.00000 0.00000 0.00000 2.02859 A1 2.03115 0.00000 -0.00003 0.00001 -0.00002 2.03113 A2 2.12657 0.00000 0.00002 -0.00001 0.00001 2.12658 A3 2.12547 0.00000 0.00001 0.00001 0.00001 2.12548 A4 2.08868 0.00000 -0.00002 0.00004 0.00002 2.08869 A5 2.18215 0.00001 0.00002 0.00002 0.00004 2.18218 A6 2.01235 -0.00001 0.00001 -0.00006 -0.00005 2.01230 A7 1.92478 0.00000 0.00000 0.00001 0.00000 1.92479 A8 1.90357 0.00000 -0.00002 0.00003 0.00001 1.90358 A9 1.95245 0.00000 -0.00001 0.00001 -0.00001 1.95244 A10 1.88278 0.00000 -0.00007 0.00009 0.00002 1.88280 A11 1.90574 0.00000 0.00000 -0.00003 -0.00003 1.90571 A12 1.89294 0.00000 0.00010 -0.00010 0.00001 1.89295 A13 1.90798 0.00001 0.00008 -0.00004 0.00004 1.90801 A14 1.89618 0.00000 0.00003 -0.00007 -0.00004 1.89614 A15 1.95087 -0.00002 -0.00004 -0.00001 -0.00005 1.95082 A16 1.87680 0.00000 -0.00005 0.00006 0.00001 1.87680 A17 1.91533 0.00001 0.00003 0.00006 0.00009 1.91542 A18 1.91510 0.00000 -0.00005 0.00001 -0.00004 1.91506 A19 2.01669 0.00000 -0.00001 -0.00001 -0.00003 2.01666 A20 2.17351 0.00000 0.00003 -0.00002 0.00001 2.17352 A21 2.09288 0.00000 -0.00002 0.00004 0.00002 2.09289 A22 2.12863 0.00000 0.00000 0.00001 0.00001 2.12864 A23 2.12538 0.00000 0.00003 -0.00002 0.00001 2.12539 A24 2.02917 0.00000 -0.00003 0.00000 -0.00002 2.02915 D1 0.00326 0.00000 0.00009 -0.00006 0.00003 0.00330 D2 3.13926 -0.00001 -0.00016 -0.00018 -0.00035 3.13891 D3 3.14154 0.00001 0.00010 0.00009 0.00019 -3.14145 D4 -0.00565 0.00000 -0.00015 -0.00004 -0.00019 -0.00584 D5 0.07835 0.00001 0.00039 0.00011 0.00049 0.07884 D6 2.14293 0.00000 0.00029 0.00023 0.00052 2.14345 D7 -2.04626 0.00001 0.00039 0.00014 0.00053 -2.04573 D8 -3.06863 0.00000 0.00014 -0.00002 0.00013 -3.06850 D9 -1.00405 -0.00001 0.00004 0.00011 0.00016 -1.00389 D10 1.08995 0.00000 0.00015 0.00002 0.00017 1.09012 D11 -2.97746 0.00000 -0.00001 -0.00036 -0.00037 -2.97783 D12 -0.93409 0.00000 0.00000 -0.00036 -0.00037 -0.93446 D13 1.18167 -0.00001 -0.00007 -0.00041 -0.00048 1.18120 D14 1.17021 0.00000 0.00000 -0.00035 -0.00035 1.16986 D15 -3.06961 0.00000 0.00001 -0.00035 -0.00035 -3.06996 D16 -0.95384 -0.00001 -0.00006 -0.00040 -0.00046 -0.95430 D17 -0.87724 0.00000 0.00003 -0.00039 -0.00036 -0.87760 D18 1.16612 0.00000 0.00003 -0.00039 -0.00036 1.16577 D19 -3.00130 -0.00001 -0.00004 -0.00043 -0.00047 -3.00176 D20 -1.01622 0.00001 0.00027 -0.00004 0.00023 -1.01599 D21 2.10911 0.00000 0.00021 -0.00002 0.00019 2.10930 D22 -3.13603 0.00000 0.00017 -0.00002 0.00015 -3.13588 D23 -0.01070 0.00000 0.00011 0.00000 0.00011 -0.01059 D24 1.08856 0.00000 0.00025 -0.00013 0.00012 1.08867 D25 -2.06930 0.00000 0.00019 -0.00011 0.00008 -2.06922 D26 0.01118 0.00001 0.00005 0.00016 0.00020 0.01138 D27 -3.13182 0.00000 -0.00003 0.00015 0.00012 -3.13170 D28 3.13584 0.00000 -0.00002 0.00018 0.00016 3.13600 D29 -0.00716 0.00000 -0.00010 0.00018 0.00008 -0.00708 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001627 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-1.557436D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5093 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5085 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3762 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8434 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7802 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6723 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0277 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.2992 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.2819 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.0665 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.8671 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8756 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.191 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.4575 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3191 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6432 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7766 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5324 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7401 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7273 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5476 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.5329 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.913 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9615 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7755 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.263 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.187 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.8662 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -180.0028 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.3236 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 4.4889 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 122.7807 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -117.2419 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -175.8195 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -57.5277 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 62.4498 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -170.5957 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -53.5197 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.7049 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 67.0483 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.8757 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -54.6512 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2622 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 66.8139 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -171.9616 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -58.2248 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 120.8433 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -179.6813 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -0.6131 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 62.3696 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -118.5622 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.6404 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.4401 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.6704 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.41 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.902885 0.946852 0.453732 2 1 0 -4.419822 -0.008722 0.530036 3 1 0 -5.572955 1.208091 1.252006 4 6 0 -4.683881 1.756808 -0.560721 5 1 0 -4.004940 1.460444 -1.342822 6 6 0 -5.324352 3.111424 -0.741636 7 1 0 -5.930997 3.358409 0.121640 8 1 0 -4.545053 3.863869 -0.827993 9 6 0 -6.206525 3.168313 -2.018728 10 1 0 -6.509608 4.193555 -2.199995 11 1 0 -5.608748 2.848377 -2.868586 12 6 0 -7.427033 2.290440 -1.895367 13 1 0 -7.232634 1.249765 -1.708334 14 6 0 -8.667826 2.720907 -1.983665 15 1 0 -8.899893 3.754666 -2.164495 16 1 0 -9.505149 2.057191 -1.880071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073450 0.000000 3 H 1.074467 1.825264 0.000000 4 C 1.316475 2.092027 2.092253 0.000000 5 H 2.073086 2.416231 3.042283 1.077253 0.000000 6 C 2.508367 3.488643 2.767506 1.509277 2.197273 7 H 2.642519 3.713221 2.455563 2.141504 3.075161 8 H 3.206220 4.105714 3.526491 2.128477 2.516590 9 C 3.570353 4.447702 3.865435 2.537040 2.867166 10 H 4.490534 5.429494 4.659037 3.458067 3.804997 11 H 3.892535 4.596432 4.435211 2.715352 2.612760 12 C 3.700651 4.495781 3.809862 3.096922 3.564397 13 H 3.192806 3.808675 3.394096 2.840818 3.255148 14 C 4.823168 5.640488 4.726141 4.338902 4.872571 15 H 5.542111 6.441631 5.406111 4.933384 5.468013 16 H 5.278288 5.994761 5.098336 5.007548 5.558511 6 7 8 9 10 6 C 0.000000 7 H 1.083635 0.000000 8 H 1.086710 1.754461 0.000000 9 C 1.553200 2.166386 2.159198 0.000000 10 H 2.168560 2.534216 2.418792 1.084360 0.000000 11 H 2.161941 3.050480 2.515291 1.087177 1.751589 12 C 2.535030 2.728919 3.452647 1.508482 2.134552 13 H 2.835810 3.080494 3.851185 2.197741 3.070894 14 C 3.588030 3.511261 4.431613 2.501880 2.621716 15 H 3.901638 3.767993 4.556620 2.760305 2.430503 16 H 4.459429 4.298207 5.382704 3.483495 3.693193 11 12 13 14 15 11 H 0.000000 12 C 2.136495 0.000000 13 H 2.557097 1.075071 0.000000 14 C 3.187051 1.316307 2.073606 0.000000 15 H 3.485504 2.094206 3.043413 1.074808 0.000000 16 H 4.096960 2.091221 2.417800 1.073481 1.824460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276395 -0.969473 0.132916 2 1 0 3.008277 -1.485571 -0.458933 3 1 0 2.044197 -1.401970 1.088694 4 6 0 1.697036 0.135465 -0.287278 5 1 0 1.955528 0.539574 -1.251825 6 6 0 0.659570 0.916217 0.482142 7 1 0 0.515325 0.482442 1.464637 8 1 0 1.009954 1.936146 0.615981 9 6 0 -0.702828 0.958030 -0.262542 10 1 0 -1.362704 1.659455 0.235859 11 1 0 -0.536032 1.325855 -1.271917 12 6 0 -1.352712 -0.402185 -0.317181 13 1 0 -0.773164 -1.174252 -0.790270 14 6 0 -2.538039 -0.683410 0.181394 15 1 0 -3.142857 0.061454 0.665733 16 1 0 -2.955062 -1.670988 0.125333 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0092664 1.9297669 1.6593856 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97708 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65285 -0.63719 -0.60047 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35808 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43554 0.50525 0.52538 Alpha virt. eigenvalues -- 0.59831 0.60601 0.86675 0.87431 0.94278 Alpha virt. eigenvalues -- 0.95011 0.96970 1.01303 1.02699 1.04079 Alpha virt. eigenvalues -- 1.08675 1.10366 1.11574 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38374 1.40005 1.40321 1.43619 Alpha virt. eigenvalues -- 1.44694 1.53747 1.59654 1.63874 1.66022 Alpha virt. eigenvalues -- 1.73927 1.77061 2.01324 2.08154 2.33002 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195647 0.395994 0.399409 0.541981 -0.041056 -0.078897 2 H 0.395994 0.466346 -0.021369 -0.051579 -0.002096 0.002579 3 H 0.399409 -0.021369 0.464955 -0.054379 0.002299 -0.001786 4 C 0.541981 -0.051579 -0.054379 5.288883 0.397755 0.270162 5 H -0.041056 -0.002096 0.002299 0.397755 0.460398 -0.040626 6 C -0.078897 0.002579 -0.001786 0.270162 -0.040626 5.455969 7 H 0.001850 0.000054 0.002247 -0.048853 0.002208 0.388733 8 H 0.001057 -0.000063 0.000055 -0.048692 -0.000652 0.386852 9 C 0.000618 -0.000071 0.000001 -0.091481 0.000036 0.248827 10 H -0.000048 0.000001 0.000000 0.003526 -0.000037 -0.037517 11 H 0.000180 0.000000 0.000006 -0.001456 0.001979 -0.048718 12 C 0.000110 0.000002 0.000066 -0.000159 0.000154 -0.090460 13 H 0.001670 0.000035 0.000050 0.004258 0.000078 -0.001725 14 C 0.000054 0.000000 0.000004 0.000198 0.000000 0.000540 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000013 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001850 0.001057 0.000618 -0.000048 0.000180 0.000110 2 H 0.000054 -0.000063 -0.000071 0.000001 0.000000 0.000002 3 H 0.002247 0.000055 0.000001 0.000000 0.000006 0.000066 4 C -0.048853 -0.048692 -0.091481 0.003526 -0.001456 -0.000159 5 H 0.002208 -0.000652 0.000036 -0.000037 0.001979 0.000154 6 C 0.388733 0.386852 0.248827 -0.037517 -0.048718 -0.090460 7 H 0.489411 -0.021919 -0.041343 -0.000744 0.003157 -0.000315 8 H -0.021919 0.503825 -0.044844 -0.002194 -0.000456 0.004085 9 C -0.041343 -0.044844 5.462633 0.393965 0.383749 0.265667 10 H -0.000744 -0.002194 0.393965 0.491687 -0.023283 -0.050616 11 H 0.003157 -0.000456 0.383749 -0.023283 0.514251 -0.048362 12 C -0.000315 0.004085 0.265667 -0.050616 -0.048362 5.290676 13 H 0.000339 0.000020 -0.039529 0.002173 -0.000048 0.394989 14 C 0.000863 -0.000026 -0.080356 0.001973 0.000664 0.544568 15 H 0.000046 -0.000001 -0.001840 0.002397 0.000083 -0.054818 16 H -0.000011 0.000001 0.002671 0.000058 -0.000066 -0.051776 13 14 15 16 1 C 0.001670 0.000054 0.000000 0.000000 2 H 0.000035 0.000000 0.000000 0.000000 3 H 0.000050 0.000004 0.000000 0.000000 4 C 0.004258 0.000198 -0.000001 0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001725 0.000540 0.000013 -0.000070 7 H 0.000339 0.000863 0.000046 -0.000011 8 H 0.000020 -0.000026 -0.000001 0.000001 9 C -0.039529 -0.080356 -0.001840 0.002671 10 H 0.002173 0.001973 0.002397 0.000058 11 H -0.000048 0.000664 0.000083 -0.000066 12 C 0.394989 0.544568 -0.054818 -0.051776 13 H 0.441890 -0.038972 0.002189 -0.001941 14 C -0.038972 5.195737 0.399796 0.396778 15 H 0.002189 0.399796 0.472540 -0.021970 16 H -0.001941 0.396778 -0.021970 0.467841 Mulliken charges: 1 1 C -0.418571 2 H 0.210166 3 H 0.208442 4 C -0.210164 5 H 0.219560 6 C -0.453877 7 H 0.224274 8 H 0.222952 9 C -0.458704 10 H 0.218661 11 H 0.218320 12 C -0.203813 13 H 0.234524 14 C -0.421821 15 H 0.201568 16 H 0.208483 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000038 4 C 0.009396 6 C -0.006651 9 C -0.021723 12 C 0.030711 14 C -0.011770 Electronic spatial extent (au): = 772.1146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1589 Y= 0.2970 Z= -0.0514 Tot= 0.3407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0482 YY= -37.4391 ZZ= -39.2181 XY= -0.8898 XZ= -2.1006 YZ= -0.1633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1464 YY= 1.4627 ZZ= -0.3163 XY= -0.8898 XZ= -2.1006 YZ= -0.1633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7428 YYY= -0.4705 ZZZ= -0.0851 XYY= -0.1330 XXY= -4.9302 XXZ= 1.0551 XZZ= 4.0066 YZZ= 0.8152 YYZ= 0.1328 XYZ= -1.8117 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9743 YYYY= -212.8456 ZZZZ= -90.0111 XXXY= -11.2303 XXXZ= -30.2908 YYYX= 2.8122 YYYZ= 1.4240 ZZZX= -2.5782 ZZZY= -2.9711 XXYY= -148.5495 XXZZ= -145.8985 YYZZ= -50.9508 XXYZ= 1.2984 YYXZ= 0.0250 ZZXY= -3.3538 N-N= 2.176600241131D+02 E-N=-9.735367842573D+02 KE= 2.312809892629D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RHF|3-21G|C6H10|VR813|09-Nov-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||react_gau che||0,1|C,-4.9028854909,0.9468524158,0.4537321574|H,-4.4198219823,-0. 0087217912,0.5300363878|H,-5.5729546134,1.2080907018,1.2520063722|C,-4 .6838811208,1.7568080162,-0.5607213296|H,-4.004940171,1.4604435053,-1. 342821591|C,-5.3243519389,3.1114237758,-0.7416355874|H,-5.930996801,3. 3584092555,0.1216402175|H,-4.5450531895,3.8638688867,-0.8279929536|C,- 6.2065251993,3.1683127448,-2.0187278828|H,-6.5096076844,4.1935545804,- 2.1999950984|H,-5.6087479575,2.8483768178,-2.8685855341|C,-7.427033322 5,2.2904403394,-1.8953669341|H,-7.2326337977,1.2497653998,-1.708333896 7|C,-8.6678260003,2.7209066786,-1.9836650052|H,-8.8998925659,3.7546657 375,-2.164494594|H,-9.5051492147,2.0571907359,-1.8800709481||Version=E M64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=2.480e-009|RMSF=9.967e- 006|Dipole=0.1169503,0.0596409,-0.0270667|Quadrupole=-0.1263742,1.2604 441,-1.1340699,-0.4481134,-1.3297124,-0.6777439|PG=C01 [X(C6H10)]||@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 09 15:30:48 2015.