Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4224. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\anti2.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ 1,5-hexadiene (anti2) - Optimisation ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.92103 -0.20055 0.82147 C -1.90989 -0.38684 0.00009 H -2.91232 0.57133 1.56992 H -3.8017 -0.81263 0.7805 H -2.00342 -1.11275 -0.78931 C -0.63419 0.43895 -0.00002 H -0.61877 1.08235 -0.87465 H -0.61859 1.08232 0.87462 C 0.63419 -0.43895 -0.00017 H 0.61877 -1.08236 0.87445 H 0.61859 -1.08231 -0.87483 C 1.90989 0.38684 -0.00029 C 2.99819 0.08136 -0.67411 H 1.95408 1.18896 0.7163 H 3.875 0.69942 -0.64054 H 3.05982 -0.79915 -1.28808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.316 estimate D2E/DX2 ! ! R2 R(1,3) 1.0752 estimate D2E/DX2 ! ! R3 R(1,4) 1.0733 estimate D2E/DX2 ! ! R4 R(2,5) 1.0765 estimate D2E/DX2 ! ! R5 R(2,6) 1.5197 estimate D2E/DX2 ! ! R6 R(6,7) 1.0859 estimate D2E/DX2 ! ! R7 R(6,8) 1.0859 estimate D2E/DX2 ! ! R8 R(6,9) 1.5426 estimate D2E/DX2 ! ! R9 R(9,10) 1.0859 estimate D2E/DX2 ! ! R10 R(9,11) 1.0859 estimate D2E/DX2 ! ! R11 R(9,12) 1.5197 estimate D2E/DX2 ! ! R12 R(12,13) 1.316 estimate D2E/DX2 ! ! R13 R(12,14) 1.0765 estimate D2E/DX2 ! ! R14 R(13,15) 1.0733 estimate D2E/DX2 ! ! R15 R(13,16) 1.0752 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.9978 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.7303 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.2719 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.1043 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.6207 estimate D2E/DX2 ! ! A6 A(5,2,6) 116.0601 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.5086 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.5088 estimate D2E/DX2 ! ! A9 A(2,6,9) 112.3956 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.3072 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.9933 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.9933 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.9934 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.9932 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.3956 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.3072 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.5087 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.5086 estimate D2E/DX2 ! ! A19 A(9,12,13) 124.6206 estimate D2E/DX2 ! ! A20 A(9,12,14) 116.0601 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.6765 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.7303 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.9978 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2719 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -174.4529 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -0.0001 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 5.5471 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -108.0252 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 9.385 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 130.68 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 66.58 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -176.0099 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -54.7148 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -58.4105 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 58.4109 estimate D2E/DX2 ! ! D13 D(2,6,9,12) -179.9999 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -179.9997 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -63.1782 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.4109 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 63.1789 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -179.9996 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.4105 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -141.53 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 47.8151 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 97.1749 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -73.48 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -20.2353 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 169.1098 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 179.9987 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -0.0013 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -9.5721 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 170.428 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.921029 -0.200545 0.821468 2 6 0 -1.909890 -0.386836 0.000091 3 1 0 -2.912324 0.571335 1.569917 4 1 0 -3.801700 -0.812634 0.780502 5 1 0 -2.003422 -1.112749 -0.789311 6 6 0 -0.634186 0.438947 -0.000023 7 1 0 -0.618772 1.082353 -0.874647 8 1 0 -0.618589 1.082317 0.874623 9 6 0 0.634186 -0.438947 -0.000174 10 1 0 0.618771 -1.082358 0.874446 11 1 0 0.618590 -1.082312 -0.874825 12 6 0 1.909890 0.386836 -0.000286 13 6 0 2.998195 0.081359 -0.674114 14 1 0 1.954080 1.188961 0.716299 15 1 0 3.875001 0.699416 -0.640538 16 1 0 3.059819 -0.799149 -1.288083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315967 0.000000 3 H 1.075198 2.094593 0.000000 4 H 1.073271 2.090285 1.824701 0.000000 5 H 2.066090 1.076501 3.037795 2.405865 0.000000 6 C 2.512658 1.519651 2.769865 3.494112 2.214846 7 H 3.134171 2.142585 3.390784 4.057280 2.596731 8 H 2.636246 2.142586 2.450665 3.705657 3.082978 9 C 3.656705 2.544610 4.007941 4.519533 2.834383 10 H 3.648368 2.764484 3.960683 4.429688 3.105626 11 H 4.022913 2.764485 4.602028 4.727769 2.623583 12 C 4.935390 3.897344 5.074773 5.888176 4.264426 13 C 6.111747 4.976249 6.341134 7.010970 5.143475 14 H 5.070354 4.233953 4.979159 6.094220 4.819394 15 H 7.009524 5.920753 7.139348 7.952194 6.153205 16 H 6.370171 5.150476 6.761130 7.166566 5.097404 6 7 8 9 10 6 C 0.000000 7 H 1.085899 0.000000 8 H 1.085898 1.749270 0.000000 9 C 1.542552 2.156145 2.156145 0.000000 10 H 2.156146 3.045786 2.493367 1.085898 0.000000 11 H 2.156144 2.493359 3.045784 1.085899 1.749271 12 C 2.544610 2.764486 2.764483 1.519651 2.142586 13 C 3.711665 3.758278 4.059757 2.512658 3.068213 14 H 2.788326 3.026887 2.579742 2.214845 2.639499 15 H 4.561893 4.516132 4.757591 3.494112 4.009106 16 H 4.103371 4.152471 4.663464 2.769865 3.273447 11 12 13 14 15 11 H 0.000000 12 C 2.142585 0.000000 13 C 2.656489 1.315967 0.000000 14 H 3.077969 1.076500 2.061603 0.000000 15 H 3.719363 2.090285 1.073271 2.402206 0.000000 16 H 2.492100 2.094593 1.075198 3.031961 1.824701 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 3.035674 0.149092 -0.198374 2 6 0 1.906795 -0.401602 0.194229 3 1 0 3.111819 1.199264 -0.416070 4 1 0 3.932931 -0.427354 -0.318997 5 1 0 1.903383 -1.437778 0.486087 6 6 0 0.600306 0.350402 0.386358 7 1 0 0.383563 0.435677 1.446984 8 1 0 0.701151 1.358362 -0.004820 9 6 0 -0.585825 -0.343672 -0.314227 10 1 0 -0.369081 -0.428953 -1.374852 11 1 0 -0.686671 -1.351630 0.076958 12 6 0 -1.892313 0.408334 -0.122099 13 6 0 -3.062179 -0.162572 0.070898 14 1 0 -1.858781 1.468791 -0.304191 15 1 0 -3.957384 0.414886 0.201517 16 1 0 -3.175681 -1.231163 0.106671 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1165928 1.3071007 1.2731899 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 211.6912189049 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= 9.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722168. 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) = -231.689106025 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0019 ********************************************************************** 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 -- -11.17364 -11.17330 -11.16888 -11.16856 -11.15812 Alpha occ. eigenvalues -- -11.15779 -1.09725 -1.05363 -0.97949 -0.86234 Alpha occ. eigenvalues -- -0.76510 -0.75179 -0.65091 -0.64011 -0.61316 Alpha occ. eigenvalues -- -0.57776 -0.56337 -0.52518 -0.49478 -0.48240 Alpha occ. eigenvalues -- -0.46239 -0.36801 -0.35717 Alpha virt. eigenvalues -- 0.18523 0.19043 0.28518 0.28800 0.30137 Alpha virt. eigenvalues -- 0.32452 0.32637 0.33833 0.36984 0.37973 Alpha virt. eigenvalues -- 0.38143 0.39341 0.44594 0.50970 0.52069 Alpha virt. eigenvalues -- 0.59957 0.60276 0.86592 0.89098 0.93384 Alpha virt. eigenvalues -- 0.96629 0.98646 1.00254 1.00538 1.02967 Alpha virt. eigenvalues -- 1.08672 1.10298 1.11878 1.12293 1.13308 Alpha virt. eigenvalues -- 1.19679 1.21467 1.27719 1.30491 1.33206 Alpha virt. eigenvalues -- 1.36319 1.36917 1.39536 1.39999 1.43002 Alpha virt. eigenvalues -- 1.44107 1.46345 1.61982 1.66143 1.70302 Alpha virt. eigenvalues -- 1.75251 1.78408 2.00189 2.09192 2.19403 Alpha virt. eigenvalues -- 2.56579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194873 0.547217 0.399243 0.396141 -0.042498 -0.077518 2 C 0.547217 5.257485 -0.054125 -0.051694 0.397527 0.278431 3 H 0.399243 -0.054125 0.469131 -0.021779 0.002347 -0.001970 4 H 0.396141 -0.051694 -0.021779 0.466784 -0.002185 0.002647 5 H -0.042498 0.397527 0.002347 -0.002185 0.459946 -0.038715 6 C -0.077518 0.278431 -0.001970 0.002647 -0.038715 5.448236 7 H -0.000270 -0.046249 0.000132 -0.000067 0.000367 0.382118 8 H 0.001819 -0.049672 0.002188 0.000062 0.002143 0.391352 9 C 0.001615 -0.076151 0.000010 -0.000065 -0.001011 0.236205 10 H 0.000365 0.000884 0.000024 -0.000007 0.000264 -0.048214 11 H 0.000117 -0.000356 0.000002 0.000001 0.001657 -0.045350 12 C -0.000052 0.003947 0.000000 0.000000 -0.000016 -0.073932 13 C 0.000000 -0.000054 0.000000 0.000000 0.000001 0.002017 14 H 0.000001 -0.000001 0.000000 0.000000 0.000000 -0.001653 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000063 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000006 7 8 9 10 11 12 1 C -0.000270 0.001819 0.001615 0.000365 0.000117 -0.000052 2 C -0.046249 -0.049672 -0.076151 0.000884 -0.000356 0.003947 3 H 0.000132 0.002188 0.000010 0.000024 0.000002 0.000000 4 H -0.000067 0.000062 -0.000065 -0.000007 0.000001 0.000000 5 H 0.000367 0.002143 -0.001011 0.000264 0.001657 -0.000016 6 C 0.382118 0.391352 0.236205 -0.048214 -0.045350 -0.073932 7 H 0.502287 -0.023248 -0.048856 0.003320 -0.001292 0.000886 8 H -0.023248 0.503233 -0.045549 -0.001328 0.003034 -0.000556 9 C -0.048856 -0.045549 5.454865 0.381393 0.390640 0.274335 10 H 0.003320 -0.001328 0.381393 0.500082 -0.022863 -0.046561 11 H -0.001292 0.003034 0.390640 -0.022863 0.502243 -0.049229 12 C 0.000886 -0.000556 0.274335 -0.046561 -0.049229 5.259193 13 C 0.000186 0.000095 -0.077562 -0.001047 0.001410 0.548198 14 H 0.000369 0.001859 -0.039209 0.000915 0.002147 0.397537 15 H -0.000005 0.000001 0.002629 -0.000069 0.000051 -0.051618 16 H 0.000014 0.000002 -0.001951 0.000216 0.001993 -0.054330 13 14 15 16 1 C 0.000000 0.000001 0.000000 0.000000 2 C -0.000054 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000001 0.000000 0.000000 0.000000 6 C 0.002017 -0.001653 -0.000063 -0.000006 7 H 0.000186 0.000369 -0.000005 0.000014 8 H 0.000095 0.001859 0.000001 0.000002 9 C -0.077562 -0.039209 0.002629 -0.001951 10 H -0.001047 0.000915 -0.000069 0.000216 11 H 0.001410 0.002147 0.000051 0.001993 12 C 0.548198 0.397537 -0.051618 -0.054330 13 C 5.196950 -0.043632 0.396400 0.399039 14 H -0.043632 0.461800 -0.002293 0.002419 15 H 0.396400 -0.002293 0.466752 -0.021921 16 H 0.399039 0.002419 -0.021921 0.469870 Mulliken charges: 1 1 C -0.421053 2 C -0.207189 3 H 0.204798 4 H 0.210163 5 H 0.220175 6 C -0.453583 7 H 0.230311 8 H 0.214567 9 C -0.451339 10 H 0.232625 11 H 0.215797 12 C -0.207802 13 C -0.422001 14 H 0.219741 15 H 0.210134 16 H 0.204656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006092 2 C 0.012986 6 C -0.008705 9 C -0.002916 12 C 0.011939 13 C -0.007212 Electronic spatial extent (au): = 945.0658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0024 Y= -0.0098 Z= -0.0342 Tot= 0.0357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4543 YY= -36.5815 ZZ= -41.9138 XY= -0.1241 XZ= -0.7635 YZ= -1.0322 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5289 YY= 2.4017 ZZ= -2.9306 XY= -0.1241 XZ= -0.7635 YZ= -1.0322 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8666 YYY= 0.0332 ZZZ= 0.2410 XYY= -0.2652 XXY= -0.6268 XXZ= -1.4382 XZZ= 0.6341 YZZ= -0.0198 YYZ= -0.0979 XYZ= -1.0896 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1065.6897 YYYY= -98.7913 ZZZZ= -72.2635 XXXY= -8.4872 XXXZ= -25.5304 YYYX= 1.7279 YYYZ= -4.3645 ZZZX= 0.6554 ZZZY= 0.1717 XXYY= -192.2896 XXZZ= -227.6044 YYZZ= -31.0459 XXYZ= -4.2009 YYXZ= -0.0250 ZZXY= 0.3129 N-N= 2.116912189049D+02 E-N=-9.615260376659D+02 KE= 2.312556451787D+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 0.000868786 -0.000939376 0.002441784 2 6 0.000266742 0.008109086 -0.004743683 3 1 0.001200447 -0.002051884 0.001439996 4 1 -0.001008873 0.001311686 -0.001338650 5 1 0.003459609 -0.003313432 0.002130111 6 6 -0.004493836 0.000690788 0.002519484 7 1 0.000367692 -0.000661820 -0.001059673 8 1 -0.001123215 0.000032676 -0.000528548 9 6 0.003453904 -0.000867762 -0.003128055 10 1 -0.000559133 0.000893304 0.001155248 11 1 0.001184624 -0.000244428 0.000734402 12 6 0.002167758 -0.010338469 0.010232285 13 6 -0.000843505 0.000982863 -0.004094389 14 1 -0.004700147 0.005508628 -0.005013005 15 1 0.001373382 -0.001891641 0.002872317 16 1 -0.001614234 0.002779782 -0.003619622 ------------------------------------------------------------------- Cartesian Forces: Max 0.010338469 RMS 0.003361186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006075581 RMS 0.001831927 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00506 0.00506 0.01633 0.01654 Eigenvalues --- 0.03200 0.03200 0.03200 0.03200 0.04043 Eigenvalues --- 0.04043 0.05371 0.05371 0.09241 0.09241 Eigenvalues --- 0.12779 0.12779 0.15877 0.15958 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21964 0.21964 Eigenvalues --- 0.22011 0.22034 0.28294 0.30400 0.30400 Eigenvalues --- 0.35291 0.35291 0.35291 0.35291 0.36420 Eigenvalues --- 0.36421 0.36581 0.36581 0.36820 0.36820 Eigenvalues --- 0.62947 0.62947 RFO step: Lambda=-5.29205682D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06234687 RMS(Int)= 0.00271860 Iteration 2 RMS(Cart)= 0.00405487 RMS(Int)= 0.00109765 Iteration 3 RMS(Cart)= 0.00001113 RMS(Int)= 0.00109761 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48682 0.00053 0.00000 0.00084 0.00084 2.48766 R2 2.03183 -0.00046 0.00000 -0.00124 -0.00124 2.03059 R3 2.02819 0.00013 0.00000 0.00035 0.00035 2.02854 R4 2.03429 0.00037 0.00000 0.00101 0.00101 2.03530 R5 2.87172 -0.00571 0.00000 -0.01847 -0.01847 2.85326 R6 2.05205 0.00047 0.00000 0.00130 0.00130 2.05335 R7 2.05205 -0.00042 0.00000 -0.00118 -0.00118 2.05087 R8 2.91500 0.00219 0.00000 0.00759 0.00759 2.92259 R9 2.05205 0.00041 0.00000 0.00114 0.00114 2.05319 R10 2.05205 -0.00046 0.00000 -0.00129 -0.00129 2.05076 R11 2.87172 -0.00464 0.00000 -0.01501 -0.01501 2.85671 R12 2.48682 0.00115 0.00000 0.00181 0.00181 2.48863 R13 2.03429 0.00057 0.00000 0.00156 0.00156 2.03584 R14 2.02819 0.00012 0.00000 0.00033 0.00033 2.02852 R15 2.03183 -0.00030 0.00000 -0.00081 -0.00081 2.03102 A1 2.12926 -0.00016 0.00000 -0.00095 -0.00097 2.12829 A2 2.12459 0.00015 0.00000 0.00088 0.00085 2.12545 A3 2.02933 0.00001 0.00000 0.00007 0.00004 2.02937 A4 2.07876 0.00175 0.00000 0.01423 0.01251 2.09127 A5 2.17504 0.00023 0.00000 0.00289 0.00118 2.17622 A6 2.02563 -0.00179 0.00000 -0.00833 -0.01004 2.01559 A7 1.91129 0.00071 0.00000 -0.00132 -0.00140 1.90989 A8 1.91129 0.00013 0.00000 -0.00008 -0.00003 1.91126 A9 1.96167 -0.00231 0.00000 -0.01204 -0.01206 1.94961 A10 1.87286 -0.00008 0.00000 0.00574 0.00574 1.87860 A11 1.90229 0.00010 0.00000 -0.00358 -0.00365 1.89864 A12 1.90229 0.00154 0.00000 0.01213 0.01213 1.91443 A13 1.90229 -0.00015 0.00000 -0.00481 -0.00485 1.89744 A14 1.90229 0.00138 0.00000 0.01129 0.01130 1.91359 A15 1.96167 -0.00172 0.00000 -0.00914 -0.00916 1.95252 A16 1.87286 -0.00001 0.00000 0.00505 0.00505 1.87792 A17 1.91129 0.00063 0.00000 -0.00103 -0.00109 1.91020 A18 1.91129 -0.00005 0.00000 -0.00068 -0.00065 1.91063 A19 2.17504 -0.00006 0.00000 0.00499 0.00029 2.17533 A20 2.02563 -0.00205 0.00000 -0.00581 -0.01049 2.01514 A21 2.07130 0.00265 0.00000 0.02598 0.02126 2.09256 A22 2.12459 0.00004 0.00000 0.00022 0.00013 2.12473 A23 2.12926 0.00002 0.00000 0.00013 0.00004 2.12930 A24 2.02933 -0.00006 0.00000 -0.00035 -0.00044 2.02888 D1 -3.04478 -0.00353 0.00000 -0.11962 -0.12001 3.11840 D2 0.00000 -0.00119 0.00000 -0.00696 -0.00657 -0.00657 D3 0.09681 -0.00300 0.00000 -0.10544 -0.10583 -0.00901 D4 3.14159 -0.00066 0.00000 0.00723 0.00761 -3.13398 D5 -1.88539 -0.00210 0.00000 -0.10372 -0.10343 -1.98882 D6 0.16380 -0.00170 0.00000 -0.09758 -0.09732 0.06648 D7 2.28080 -0.00118 0.00000 -0.09024 -0.08997 2.19082 D8 1.16204 0.00035 0.00000 0.00697 0.00670 1.16874 D9 -3.07195 0.00075 0.00000 0.01310 0.01282 -3.05914 D10 -0.95495 0.00127 0.00000 0.02044 0.02016 -0.93479 D11 -1.01946 -0.00048 0.00000 -0.01393 -0.01388 -1.03334 D12 1.01946 0.00019 0.00000 -0.00426 -0.00422 1.01525 D13 -3.14159 -0.00004 0.00000 -0.00328 -0.00327 3.13832 D14 -3.14159 0.00006 0.00000 -0.00185 -0.00185 3.13975 D15 -1.10267 0.00074 0.00000 0.00782 0.00782 -1.09485 D16 1.01946 0.00050 0.00000 0.00880 0.00877 1.02823 D17 1.10268 -0.00076 0.00000 -0.01351 -0.01351 1.08917 D18 -3.14159 -0.00009 0.00000 -0.00383 -0.00384 3.13776 D19 -1.01946 -0.00032 0.00000 -0.00285 -0.00289 -1.02235 D20 -2.47016 0.00225 0.00000 0.14979 0.14914 -2.32102 D21 0.83453 -0.00189 0.00000 -0.03402 -0.03337 0.80116 D22 1.69602 0.00314 0.00000 0.16269 0.16203 1.85805 D23 -1.28247 -0.00099 0.00000 -0.02113 -0.02048 -1.30295 D24 -0.35317 0.00282 0.00000 0.15757 0.15693 -0.19624 D25 2.95152 -0.00132 0.00000 -0.02624 -0.02558 2.92594 D26 3.14157 0.00128 0.00000 -0.00714 -0.00804 3.13353 D27 -0.00002 0.00225 0.00000 0.01888 0.01798 0.01796 D28 -0.16706 0.00511 0.00000 0.17832 0.17922 0.01216 D29 2.97453 0.00608 0.00000 0.20434 0.20524 -3.10342 Item Value Threshold Converged? Maximum Force 0.006076 0.000450 NO RMS Force 0.001832 0.000300 NO Maximum Displacement 0.210022 0.001800 NO RMS Displacement 0.063486 0.001200 NO Predicted change in Energy=-3.195782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894266 -0.197434 0.808211 2 6 0 -1.897106 -0.353452 -0.036934 3 1 0 -2.861815 0.530952 1.597538 4 1 0 -3.780572 -0.800656 0.754416 5 1 0 -1.956930 -1.108829 -0.802327 6 6 0 -0.619065 0.450226 -0.015809 7 1 0 -0.560925 1.060380 -0.913029 8 1 0 -0.626523 1.120490 0.837719 9 6 0 0.628738 -0.461233 0.048326 10 1 0 0.570394 -1.069437 0.946753 11 1 0 0.633386 -1.133731 -0.803386 12 6 0 1.910798 0.339576 0.065068 13 6 0 2.960710 0.087454 -0.688860 14 1 0 1.924054 1.178432 0.740914 15 1 0 3.846412 0.692273 -0.644031 16 1 0 2.971331 -0.719018 -1.399222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316412 0.000000 3 H 1.074540 2.093880 0.000000 4 H 1.073457 2.091333 1.824322 0.000000 5 H 2.074385 1.077033 3.044183 2.417456 0.000000 6 C 2.504998 1.509879 2.763934 3.486127 2.199806 7 H 3.160577 2.133505 3.446351 4.075532 2.581967 8 H 2.623062 2.133519 2.433394 3.694018 3.070765 9 C 3.613665 2.529579 3.945687 4.478369 2.797976 10 H 3.575396 2.751151 3.842502 4.363501 3.073792 11 H 3.989765 2.756750 4.555440 4.692623 2.590436 12 C 4.891757 3.871798 5.016266 5.845257 4.220138 13 C 6.050052 4.921156 6.271053 6.951020 5.062326 14 H 5.011362 4.189628 4.904853 6.038190 4.761848 15 H 6.952505 5.869421 7.074671 7.896542 6.078470 16 H 6.288883 5.068644 6.675971 7.087526 4.979558 6 7 8 9 10 6 C 0.000000 7 H 1.086588 0.000000 8 H 1.085274 1.753007 0.000000 9 C 1.546570 2.157500 2.168102 0.000000 10 H 2.156551 3.045455 2.498055 1.086503 0.000000 11 H 2.167448 2.500505 3.059756 1.085214 1.752453 12 C 2.533572 2.754205 2.764926 1.511705 2.135268 13 C 3.660517 3.660430 4.033094 2.506511 3.118852 14 H 2.751430 2.987405 2.553072 2.201369 2.632049 15 H 4.515942 4.430856 4.731395 3.487601 4.045554 16 H 4.021431 3.984906 4.618685 2.765790 3.375040 11 12 13 14 15 11 H 0.000000 12 C 2.134625 0.000000 13 C 2.630750 1.316924 0.000000 14 H 3.065418 1.077323 2.075847 0.000000 15 H 3.699084 2.091368 1.073445 2.418653 0.000000 16 H 2.448060 2.095112 1.074767 3.045864 1.824232 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 3.006703 0.154288 -0.190389 2 6 0 1.886730 -0.403732 0.218531 3 1 0 3.068936 1.202124 -0.420180 4 1 0 3.906149 -0.415954 -0.325043 5 1 0 1.857388 -1.461566 0.418846 6 6 0 0.583921 0.332152 0.420760 7 1 0 0.327158 0.329012 1.476571 8 1 0 0.700558 1.366560 0.113816 9 6 0 -0.570925 -0.320301 -0.374550 10 1 0 -0.313872 -0.314882 -1.430193 11 1 0 -0.684334 -1.355657 -0.069812 12 6 0 -1.878278 0.410937 -0.171151 13 6 0 -3.027545 -0.171921 0.100422 14 1 0 -1.824603 1.484471 -0.243727 15 1 0 -3.928102 0.394529 0.243302 16 1 0 -3.112919 -1.237182 0.214674 --------------------------------------------------------------------- Rotational constants (GHZ): 17.4240715 1.3302751 1.3006112 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4355692034 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= 9.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 -0.020170 0.000911 -0.000329 Ang= -2.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722252. 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) = -231.691592279 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 0.000476702 -0.001728700 0.000343504 2 6 0.000387134 -0.000277121 0.001309657 3 1 -0.000143125 0.000516775 -0.000500059 4 1 -0.000123152 0.000227351 -0.000132633 5 1 -0.000804191 0.000872553 -0.000701849 6 6 -0.002031890 0.000537411 -0.000709956 7 1 0.000773734 -0.000198482 -0.000105957 8 1 0.000528307 0.000127781 -0.000422067 9 6 0.002215122 -0.000343711 0.000614048 10 1 -0.000845265 0.000358639 0.000233326 11 1 -0.000353808 -0.000404275 0.000599770 12 6 -0.000622257 0.000180139 -0.002334485 13 6 -0.001193221 0.002553826 -0.000819359 14 1 0.001327674 -0.001428499 0.001246042 15 1 0.000255159 -0.000386813 0.000388078 16 1 0.000153076 -0.000606874 0.000991941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002553826 RMS 0.000939569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001325326 RMS 0.000492849 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.49D-03 DEPred=-3.20D-03 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 4.55D-01 DXNew= 5.0454D-01 1.3654D+00 Trust test= 7.78D-01 RLast= 4.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00472 0.00506 0.01636 0.02047 Eigenvalues --- 0.03067 0.03200 0.03201 0.03794 0.04106 Eigenvalues --- 0.04127 0.05379 0.05408 0.09150 0.09227 Eigenvalues --- 0.12702 0.12716 0.15935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16053 0.21871 0.21962 Eigenvalues --- 0.22000 0.22060 0.28203 0.30234 0.30404 Eigenvalues --- 0.35281 0.35291 0.35291 0.35292 0.36420 Eigenvalues --- 0.36428 0.36577 0.36582 0.36820 0.36820 Eigenvalues --- 0.62947 0.63033 RFO step: Lambda=-7.11434928D-04 EMin= 2.30003211D-03 Quartic linear search produced a step of -0.05581. Iteration 1 RMS(Cart)= 0.04763180 RMS(Int)= 0.00103165 Iteration 2 RMS(Cart)= 0.00132672 RMS(Int)= 0.00006856 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00006855 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48766 -0.00046 -0.00005 -0.00056 -0.00061 2.48705 R2 2.03059 -0.00002 0.00007 -0.00024 -0.00017 2.03042 R3 2.02854 -0.00002 -0.00002 0.00000 -0.00002 2.02852 R4 2.03530 -0.00007 -0.00006 -0.00003 -0.00008 2.03521 R5 2.85326 0.00038 0.00103 -0.00157 -0.00054 2.85272 R6 2.05335 0.00002 -0.00007 0.00024 0.00017 2.05352 R7 2.05087 -0.00026 0.00007 -0.00085 -0.00079 2.05008 R8 2.92259 0.00084 -0.00042 0.00390 0.00347 2.92607 R9 2.05319 0.00004 -0.00006 0.00027 0.00020 2.05340 R10 2.05076 -0.00022 0.00007 -0.00078 -0.00071 2.05005 R11 2.85671 0.00009 0.00084 -0.00194 -0.00110 2.85561 R12 2.48863 -0.00125 -0.00010 -0.00159 -0.00169 2.48694 R13 2.03584 -0.00031 -0.00009 -0.00058 -0.00066 2.03518 R14 2.02852 0.00001 -0.00002 0.00007 0.00005 2.02857 R15 2.03102 -0.00020 0.00005 -0.00063 -0.00058 2.03043 A1 2.12829 -0.00026 0.00005 -0.00157 -0.00158 2.12671 A2 2.12545 0.00019 -0.00005 0.00129 0.00117 2.12662 A3 2.02937 0.00008 0.00000 0.00054 0.00046 2.02983 A4 2.09127 -0.00065 -0.00070 -0.00161 -0.00222 2.08905 A5 2.17622 0.00075 -0.00007 0.00325 0.00327 2.17948 A6 2.01559 -0.00009 0.00056 -0.00161 -0.00097 2.01463 A7 1.90989 0.00039 0.00008 0.00421 0.00429 1.91418 A8 1.91126 0.00048 0.00000 0.00453 0.00453 1.91579 A9 1.94961 -0.00009 0.00067 -0.00192 -0.00124 1.94837 A10 1.87860 0.00000 -0.00032 0.00008 -0.00027 1.87833 A11 1.89864 -0.00030 0.00020 -0.00374 -0.00353 1.89511 A12 1.91443 -0.00048 -0.00068 -0.00313 -0.00381 1.91062 A13 1.89744 -0.00030 0.00027 -0.00387 -0.00360 1.89384 A14 1.91359 -0.00040 -0.00063 -0.00240 -0.00303 1.91056 A15 1.95252 -0.00005 0.00051 -0.00117 -0.00065 1.95186 A16 1.87792 -0.00004 -0.00028 -0.00063 -0.00093 1.87699 A17 1.91020 0.00037 0.00006 0.00401 0.00407 1.91426 A18 1.91063 0.00041 0.00004 0.00404 0.00407 1.91470 A19 2.17533 0.00093 -0.00002 0.00369 0.00388 2.17921 A20 2.01514 0.00011 0.00059 -0.00071 0.00009 2.01522 A21 2.09256 -0.00103 -0.00119 -0.00284 -0.00381 2.08875 A22 2.12473 0.00027 -0.00001 0.00182 0.00160 2.12632 A23 2.12930 -0.00039 0.00000 -0.00204 -0.00225 2.12706 A24 2.02888 0.00015 0.00002 0.00103 0.00084 2.02973 D1 3.11840 0.00080 0.00670 0.00898 0.01570 3.13410 D2 -0.00657 0.00043 0.00037 0.00674 0.00709 0.00052 D3 -0.00901 -0.00006 0.00591 -0.01346 -0.00754 -0.01655 D4 -3.13398 -0.00043 -0.00042 -0.01571 -0.01615 3.13305 D5 -1.98882 -0.00044 0.00577 -0.07302 -0.06727 -2.05609 D6 0.06648 0.00007 0.00543 -0.06780 -0.06238 0.00410 D7 2.19082 -0.00027 0.00502 -0.06992 -0.06491 2.12591 D8 1.16874 -0.00080 -0.00037 -0.07517 -0.07554 1.09320 D9 -3.05914 -0.00029 -0.00072 -0.06996 -0.07065 -3.12979 D10 -0.93479 -0.00062 -0.00113 -0.07207 -0.07318 -1.00798 D11 -1.03334 0.00021 0.00077 -0.00288 -0.00211 -1.03545 D12 1.01525 -0.00023 0.00024 -0.00723 -0.00699 1.00826 D13 3.13832 -0.00001 0.00018 -0.00455 -0.00437 3.13396 D14 3.13975 -0.00001 0.00010 -0.00443 -0.00433 3.13542 D15 -1.09485 -0.00046 -0.00044 -0.00878 -0.00921 -1.10406 D16 1.02823 -0.00024 -0.00049 -0.00610 -0.00659 1.02164 D17 1.08917 0.00043 0.00075 -0.00057 0.00018 1.08935 D18 3.13776 -0.00001 0.00021 -0.00492 -0.00470 3.13306 D19 -1.02235 0.00020 0.00016 -0.00224 -0.00208 -1.02443 D20 -2.32102 0.00032 -0.00832 0.10861 0.10031 -2.22071 D21 0.80116 0.00099 0.00186 0.11683 0.11866 0.91982 D22 1.85805 0.00048 -0.00904 0.11153 0.10252 1.96057 D23 -1.30295 0.00115 0.00114 0.11975 0.12087 -1.18208 D24 -0.19624 0.00007 -0.00876 0.10759 0.09885 -0.09739 D25 2.92594 0.00074 0.00143 0.11580 0.11720 3.04314 D26 3.13353 0.00088 0.00045 0.03227 0.03276 -3.11689 D27 0.01796 -0.00061 -0.00100 -0.00622 -0.00719 0.01077 D28 0.01216 0.00016 -0.01000 0.02369 0.01365 0.02581 D29 -3.10342 -0.00133 -0.01145 -0.01480 -0.02630 -3.12972 Item Value Threshold Converged? Maximum Force 0.001325 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.132011 0.001800 NO RMS Displacement 0.047665 0.001200 NO Predicted change in Energy=-4.037945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.879691 -0.208845 0.809415 2 6 0 -1.895087 -0.349103 -0.052546 3 1 0 -2.836245 0.508632 1.608029 4 1 0 -3.774115 -0.799265 0.748606 5 1 0 -1.972364 -1.084287 -0.835768 6 6 0 -0.614476 0.450078 -0.037708 7 1 0 -0.532426 1.026707 -0.955113 8 1 0 -0.628848 1.150750 0.790401 9 6 0 0.628439 -0.465508 0.082423 10 1 0 0.548271 -1.036894 1.003191 11 1 0 0.638123 -1.171811 -0.740936 12 6 0 1.913634 0.329317 0.087022 13 6 0 2.935233 0.112161 -0.713676 14 1 0 1.963202 1.125305 0.810771 15 1 0 3.835500 0.693723 -0.653276 16 1 0 2.919470 -0.664967 -1.455489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316090 0.000000 3 H 1.074451 2.092605 0.000000 4 H 1.073448 2.091706 1.824501 0.000000 5 H 2.072745 1.076989 3.042339 2.416151 0.000000 6 C 2.506590 1.509594 2.765527 3.487473 2.198871 7 H 3.185874 2.136428 3.485065 4.092112 2.558116 8 H 2.629668 2.136231 2.439966 3.700948 3.073248 9 C 3.591847 2.529812 3.909023 4.465162 2.826683 10 H 3.531874 2.749115 3.769540 4.336392 3.120515 11 H 3.963068 2.750978 4.518048 4.671763 2.613674 12 C 4.877236 3.871188 4.990689 5.836256 4.236838 13 C 6.019650 4.897127 6.233576 6.927072 5.052811 14 H 5.023302 4.219667 4.904141 6.051830 4.804380 15 H 6.931658 5.855595 7.046981 7.880389 6.076669 16 H 6.242444 5.024737 6.625009 7.048415 4.948730 6 7 8 9 10 6 C 0.000000 7 H 1.086676 0.000000 8 H 1.084856 1.752571 0.000000 9 C 1.548408 2.156569 2.166631 0.000000 10 H 2.155583 3.043240 2.493326 1.086611 0.000000 11 H 2.166577 2.499907 3.056877 1.084840 1.751643 12 C 2.534065 2.748747 2.762917 1.511124 2.137783 13 C 3.629264 3.594349 4.005445 2.507743 3.156826 14 H 2.796475 3.058795 2.592254 2.200629 2.591170 15 H 4.498953 4.390987 4.714178 3.488597 4.067529 16 H 3.967645 3.876561 4.575086 2.766547 3.435990 11 12 13 14 15 11 H 0.000000 12 C 2.136780 0.000000 13 C 2.631737 1.316031 0.000000 14 H 3.072519 1.076971 2.072498 0.000000 15 H 3.702853 2.091507 1.073473 2.415615 0.000000 16 H 2.443772 2.092760 1.074459 3.042278 1.824471 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 2.993090 0.169277 -0.185296 2 6 0 1.882654 -0.416042 0.210213 3 1 0 3.043537 1.227504 -0.364335 4 1 0 3.900699 -0.382911 -0.338998 5 1 0 1.869371 -1.480618 0.372713 6 6 0 0.573463 0.293785 0.457275 7 1 0 0.289989 0.185824 1.500755 8 1 0 0.687070 1.353698 0.255805 9 6 0 -0.562465 -0.280337 -0.424552 10 1 0 -0.280598 -0.166079 -1.467730 11 1 0 -0.670238 -1.342012 -0.229336 12 6 0 -1.877682 0.420019 -0.173152 13 6 0 -3.008251 -0.185819 0.121319 14 1 0 -1.851960 1.494108 -0.247580 15 1 0 -3.921061 0.359492 0.268820 16 1 0 -3.071666 -1.254301 0.215049 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9783527 1.3380305 1.3128750 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5852570220 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= 9.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999496 -0.031735 0.000453 -0.001090 Ang= -3.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722267. 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) = -231.692125040 A.U. after 10 cycles NFock= 10 Conv=0.95D-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 -0.000146088 0.000023267 -0.000208138 2 6 0.000294205 0.000004190 0.000016934 3 1 -0.000057707 0.000197557 -0.000030238 4 1 0.000316521 -0.000411782 0.000356885 5 1 -0.000382217 0.000455967 -0.000429362 6 6 -0.000877107 0.000486129 -0.000224040 7 1 0.000145784 -0.000401164 0.000111295 8 1 0.000021400 0.000224925 -0.000104026 9 6 0.001168956 -0.000042546 -0.000291826 10 1 -0.000104106 0.000553952 0.000059659 11 1 0.000080027 -0.000346065 0.000171100 12 6 -0.000887179 -0.000320285 0.000000220 13 6 0.000294834 -0.000138605 0.000313699 14 1 0.000519869 -0.000707454 0.000837448 15 1 -0.000457899 0.000653285 -0.000682369 16 1 0.000070707 -0.000231369 0.000102759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168956 RMS 0.000411062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000935044 RMS 0.000286380 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -5.33D-04 DEPred=-4.04D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 8.4853D-01 9.6987D-01 Trust test= 1.32D+00 RLast= 3.23D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00196 0.00231 0.00506 0.01634 0.02111 Eigenvalues --- 0.03200 0.03201 0.03450 0.04071 0.04126 Eigenvalues --- 0.04588 0.05397 0.05534 0.09120 0.09360 Eigenvalues --- 0.12691 0.12713 0.15940 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16137 0.21854 0.21959 Eigenvalues --- 0.21997 0.22234 0.28128 0.30367 0.30542 Eigenvalues --- 0.35285 0.35291 0.35291 0.35376 0.36420 Eigenvalues --- 0.36451 0.36581 0.36609 0.36820 0.36822 Eigenvalues --- 0.62947 0.63242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.88016991D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.81183 -0.81183 Iteration 1 RMS(Cart)= 0.09293975 RMS(Int)= 0.00667235 Iteration 2 RMS(Cart)= 0.01086147 RMS(Int)= 0.00006987 Iteration 3 RMS(Cart)= 0.00007608 RMS(Int)= 0.00004432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48705 -0.00003 -0.00049 0.00001 -0.00048 2.48657 R2 2.03042 0.00011 -0.00014 0.00047 0.00034 2.03076 R3 2.02852 -0.00006 -0.00001 -0.00026 -0.00028 2.02825 R4 2.03521 0.00003 -0.00007 0.00020 0.00014 2.03535 R5 2.85272 -0.00016 -0.00044 -0.00194 -0.00238 2.85034 R6 2.05352 -0.00030 0.00013 -0.00146 -0.00132 2.05220 R7 2.05008 0.00007 -0.00064 0.00033 -0.00031 2.04977 R8 2.92607 0.00093 0.00282 0.00613 0.00895 2.93501 R9 2.05340 -0.00023 0.00017 -0.00115 -0.00098 2.05241 R10 2.05005 0.00010 -0.00057 0.00048 -0.00010 2.04995 R11 2.85561 -0.00078 -0.00089 -0.00540 -0.00630 2.84931 R12 2.48694 0.00004 -0.00137 0.00035 -0.00102 2.48592 R13 2.03518 0.00006 -0.00054 0.00045 -0.00009 2.03510 R14 2.02857 -0.00007 0.00004 -0.00032 -0.00028 2.02829 R15 2.03043 0.00010 -0.00047 0.00047 0.00000 2.03043 A1 2.12671 -0.00001 -0.00129 0.00006 -0.00129 2.12542 A2 2.12662 -0.00002 0.00095 -0.00017 0.00072 2.12733 A3 2.02983 0.00002 0.00038 0.00029 0.00060 2.03043 A4 2.08905 -0.00008 -0.00180 -0.00015 -0.00196 2.08709 A5 2.17948 -0.00001 0.00265 -0.00027 0.00237 2.18185 A6 2.01463 0.00008 -0.00078 0.00035 -0.00045 2.01418 A7 1.91418 0.00004 0.00348 -0.00026 0.00321 1.91739 A8 1.91579 0.00012 0.00368 0.00192 0.00559 1.92137 A9 1.94837 -0.00009 -0.00100 -0.00140 -0.00239 1.94598 A10 1.87833 0.00001 -0.00022 0.00083 0.00057 1.87891 A11 1.89511 -0.00002 -0.00287 -0.00119 -0.00406 1.89105 A12 1.91062 -0.00005 -0.00309 0.00014 -0.00296 1.90766 A13 1.89384 0.00006 -0.00292 -0.00054 -0.00347 1.89037 A14 1.91056 -0.00003 -0.00246 0.00117 -0.00129 1.90927 A15 1.95186 -0.00013 -0.00053 -0.00188 -0.00241 1.94945 A16 1.87699 0.00003 -0.00075 0.00182 0.00104 1.87803 A17 1.91426 -0.00008 0.00330 -0.00324 0.00005 1.91431 A18 1.91470 0.00016 0.00330 0.00278 0.00608 1.92079 A19 2.17921 0.00006 0.00315 0.00012 0.00323 2.18245 A20 2.01522 0.00002 0.00007 -0.00054 -0.00051 2.01471 A21 2.08875 -0.00008 -0.00309 0.00040 -0.00273 2.08602 A22 2.12632 0.00000 0.00130 0.00002 0.00113 2.12745 A23 2.12706 -0.00002 -0.00182 0.00010 -0.00192 2.12514 A24 2.02973 0.00003 0.00068 0.00037 0.00086 2.03059 D1 3.13410 0.00013 0.01274 -0.00178 0.01097 -3.13812 D2 0.00052 0.00017 0.00575 0.01008 0.01583 0.01634 D3 -0.01655 0.00052 -0.00612 0.02304 0.01693 0.00038 D4 3.13305 0.00056 -0.01311 0.03490 0.02179 -3.12835 D5 -2.05609 -0.00032 -0.05461 -0.08282 -0.13745 -2.19354 D6 0.00410 -0.00021 -0.05064 -0.08082 -0.13144 -0.12734 D7 2.12591 -0.00026 -0.05270 -0.08025 -0.13295 1.99296 D8 1.09320 -0.00028 -0.06133 -0.07142 -0.13276 0.96044 D9 -3.12979 -0.00017 -0.05736 -0.06941 -0.12675 3.02664 D10 -1.00798 -0.00021 -0.05941 -0.06885 -0.12826 -1.13624 D11 -1.03545 -0.00008 -0.00171 0.00484 0.00312 -1.03233 D12 1.00826 -0.00003 -0.00567 0.00735 0.00168 1.00994 D13 3.13396 0.00006 -0.00354 0.01043 0.00689 3.14085 D14 3.13542 -0.00006 -0.00352 0.00683 0.00331 3.13873 D15 -1.10406 -0.00001 -0.00748 0.00935 0.00187 -1.10218 D16 1.02164 0.00008 -0.00535 0.01243 0.00708 1.02872 D17 1.08935 -0.00002 0.00014 0.00643 0.00657 1.09592 D18 3.13306 0.00002 -0.00382 0.00895 0.00513 3.13819 D19 -1.02443 0.00012 -0.00169 0.01203 0.01034 -1.01409 D20 -2.22071 0.00043 0.08144 0.13685 0.21828 -2.00243 D21 0.91982 0.00036 0.09633 0.11801 0.21435 1.13417 D22 1.96057 0.00049 0.08323 0.14093 0.22416 2.18474 D23 -1.18208 0.00042 0.09812 0.12210 0.22024 -0.96185 D24 -0.09739 0.00041 0.08025 0.13899 0.21923 0.12184 D25 3.04314 0.00035 0.09515 0.12016 0.21531 -3.02474 D26 -3.11689 -0.00094 0.02659 -0.05830 -0.03171 3.13458 D27 0.01077 -0.00024 -0.00583 -0.01400 -0.01985 -0.00908 D28 0.02581 -0.00087 0.01108 -0.03873 -0.02764 -0.00183 D29 -3.12972 -0.00018 -0.02135 0.00557 -0.01577 3.13770 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.272465 0.001800 NO RMS Displacement 0.100403 0.001200 NO Predicted change in Energy=-4.178985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845722 -0.212210 0.803903 2 6 0 -1.890019 -0.332367 -0.092544 3 1 0 -2.771990 0.483041 1.620002 4 1 0 -3.742342 -0.800462 0.759080 5 1 0 -2.002302 -1.038493 -0.898048 6 6 0 -0.597194 0.444594 -0.088641 7 1 0 -0.465641 0.946645 -1.042569 8 1 0 -0.622657 1.206285 0.683199 9 6 0 0.624629 -0.484761 0.147365 10 1 0 0.493833 -0.984309 1.102843 11 1 0 0.649567 -1.249271 -0.621834 12 6 0 1.919730 0.287337 0.151085 13 6 0 2.879528 0.156827 -0.739013 14 1 0 2.034140 0.994780 0.954954 15 1 0 3.780305 0.738489 -0.691101 16 1 0 2.804753 -0.540130 -1.553334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315836 0.000000 3 H 1.074630 2.091788 0.000000 4 H 1.073302 2.091764 1.824869 0.000000 5 H 2.071410 1.077061 3.041063 2.414637 0.000000 6 C 2.506772 1.508336 2.765986 3.487226 2.197502 7 H 3.227567 2.137118 3.552951 4.127359 2.514555 8 H 2.639833 2.139026 2.453634 3.710151 3.072912 9 C 3.542409 2.530658 3.826529 4.420893 2.881019 10 H 3.440658 2.745310 3.617482 4.254074 3.199561 11 H 3.914750 2.751428 4.442274 4.625713 2.674534 12 C 4.835830 3.867502 4.920189 5.797587 4.270929 13 C 5.940982 4.837955 6.132783 6.856373 5.028553 14 H 5.029185 4.272890 4.878838 6.052190 4.884740 15 H 6.858797 5.801514 6.952627 7.814192 6.053018 16 H 6.131229 4.921174 6.497462 6.948344 4.877042 6 7 8 9 10 6 C 0.000000 7 H 1.085975 0.000000 8 H 1.084693 1.752239 0.000000 9 C 1.553142 2.157210 2.168519 0.000000 10 H 2.156789 3.041705 2.494264 1.086091 0.000000 11 H 2.169767 2.498551 3.058009 1.084788 1.751847 12 C 2.533200 2.747634 2.755238 1.507792 2.134504 13 C 3.548717 3.450524 3.922926 2.506367 3.222758 14 H 2.883698 3.200206 2.679021 2.197263 2.512213 15 H 4.428524 4.265550 4.636119 3.486783 4.121549 16 H 3.832525 3.628616 4.449627 2.765571 3.548651 11 12 13 14 15 11 H 0.000000 12 C 2.138196 0.000000 13 C 2.638858 1.315493 0.000000 14 H 3.072307 1.076926 2.070355 0.000000 15 H 3.709111 2.091543 1.073324 2.413352 0.000000 16 H 2.452631 2.091175 1.074457 3.039951 1.824833 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 2.957760 0.220140 -0.148993 2 6 0 1.872617 -0.455031 0.164107 3 1 0 2.975530 1.294623 -0.148736 4 1 0 3.873965 -0.271151 -0.415784 5 1 0 1.895347 -1.531817 0.155415 6 6 0 0.546282 0.161232 0.533067 7 1 0 0.214631 -0.224164 1.492660 8 1 0 0.648891 1.236856 0.628265 9 6 0 -0.544133 -0.158730 -0.525644 10 1 0 -0.213141 0.229526 -1.484444 11 1 0 -0.645561 -1.234227 -0.624555 12 6 0 -1.872377 0.454437 -0.160638 13 6 0 -2.959676 -0.222292 0.139926 14 1 0 -1.897577 1.531019 -0.150275 15 1 0 -3.878941 0.267421 0.399075 16 1 0 -2.975987 -1.296623 0.137430 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9359821 1.3613399 1.3443888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0390415898 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= 9.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995130 -0.098544 0.001116 -0.002209 Ang= -11.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692512495 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 0.000168742 0.000338649 0.000509917 2 6 -0.000050417 -0.000493699 -0.000891884 3 1 -0.000080976 -0.000008498 0.000095600 4 1 -0.000013789 -0.000003837 -0.000031736 5 1 0.000134036 -0.000172427 0.000153179 6 6 0.000784090 0.000908382 -0.000017468 7 1 0.000067726 -0.000116471 0.000232846 8 1 -0.000237084 0.000031777 0.000109197 9 6 -0.000669894 -0.001231849 0.000166672 10 1 -0.000254738 0.000055625 -0.000301470 11 1 0.000089874 0.000102485 -0.000164426 12 6 0.000177171 0.000586299 0.001339112 13 6 0.000031557 -0.000226346 -0.000925547 14 1 -0.000273363 0.000328502 -0.000091478 15 1 -0.000034455 0.000041252 -0.000016100 16 1 0.000161520 -0.000139844 -0.000166415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001339112 RMS 0.000424706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001107560 RMS 0.000302958 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 3 4 DE= -3.87D-04 DEPred=-4.18D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 6.28D-01 DXNew= 1.4270D+00 1.8852D+00 Trust test= 9.27D-01 RLast= 6.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00206 0.00232 0.00506 0.01633 0.02132 Eigenvalues --- 0.03200 0.03201 0.03440 0.04084 0.04143 Eigenvalues --- 0.04596 0.05417 0.05532 0.09090 0.09329 Eigenvalues --- 0.12685 0.12734 0.15939 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16150 0.21875 0.21967 Eigenvalues --- 0.21997 0.22596 0.28209 0.30368 0.30607 Eigenvalues --- 0.35282 0.35291 0.35292 0.35359 0.36420 Eigenvalues --- 0.36451 0.36581 0.36606 0.36820 0.36822 Eigenvalues --- 0.62948 0.63337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.39379753D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94407 -0.02141 0.07734 Iteration 1 RMS(Cart)= 0.00659531 RMS(Int)= 0.00002548 Iteration 2 RMS(Cart)= 0.00002600 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48657 0.00037 0.00007 0.00045 0.00053 2.48709 R2 2.03076 0.00006 -0.00001 0.00015 0.00015 2.03090 R3 2.02825 0.00001 0.00002 0.00003 0.00005 2.02829 R4 2.03535 -0.00002 0.00000 -0.00006 -0.00006 2.03529 R5 2.85034 0.00004 0.00017 0.00024 0.00042 2.85076 R6 2.05220 -0.00025 0.00006 -0.00067 -0.00061 2.05158 R7 2.04977 0.00011 0.00008 0.00018 0.00026 2.05003 R8 2.93501 -0.00034 -0.00077 -0.00066 -0.00143 2.93358 R9 2.05241 -0.00026 0.00004 -0.00069 -0.00065 2.05176 R10 2.04995 0.00005 0.00006 0.00004 0.00010 2.05005 R11 2.84931 0.00036 0.00044 0.00107 0.00151 2.85082 R12 2.48592 0.00090 0.00019 0.00108 0.00127 2.48719 R13 2.03510 0.00012 0.00006 0.00020 0.00025 2.03535 R14 2.02829 -0.00001 0.00001 -0.00002 -0.00001 2.02828 R15 2.03043 0.00021 0.00005 0.00046 0.00050 2.03093 A1 2.12542 0.00016 0.00019 0.00072 0.00092 2.12633 A2 2.12733 -0.00010 -0.00013 -0.00046 -0.00059 2.12675 A3 2.03043 -0.00006 -0.00007 -0.00027 -0.00034 2.03009 A4 2.08709 0.00037 0.00028 0.00118 0.00146 2.08855 A5 2.18185 -0.00071 -0.00039 -0.00259 -0.00298 2.17888 A6 2.01418 0.00033 0.00010 0.00136 0.00146 2.01564 A7 1.91739 0.00031 -0.00051 0.00229 0.00178 1.91917 A8 1.92137 -0.00002 -0.00066 -0.00063 -0.00129 1.92008 A9 1.94598 -0.00064 0.00023 -0.00317 -0.00295 1.94303 A10 1.87891 -0.00007 -0.00001 0.00081 0.00080 1.87971 A11 1.89105 0.00005 0.00050 -0.00051 -0.00001 1.89104 A12 1.90766 0.00039 0.00046 0.00136 0.00182 1.90948 A13 1.89037 0.00010 0.00047 -0.00031 0.00017 1.89054 A14 1.90927 0.00036 0.00031 -0.00018 0.00012 1.90938 A15 1.94945 -0.00111 0.00019 -0.00534 -0.00516 1.94430 A16 1.87803 -0.00010 0.00001 0.00129 0.00130 1.87933 A17 1.91431 0.00060 -0.00032 0.00491 0.00459 1.91890 A18 1.92079 0.00019 -0.00065 -0.00013 -0.00079 1.92000 A19 2.18245 -0.00078 -0.00048 -0.00282 -0.00331 2.17913 A20 2.01471 0.00026 0.00002 0.00103 0.00104 2.01575 A21 2.08602 0.00052 0.00045 0.00174 0.00217 2.08819 A22 2.12745 -0.00013 -0.00019 -0.00056 -0.00074 2.12671 A23 2.12514 0.00023 0.00028 0.00100 0.00129 2.12643 A24 2.03059 -0.00010 -0.00011 -0.00045 -0.00056 2.03003 D1 -3.13812 -0.00009 -0.00183 -0.00019 -0.00202 -3.14014 D2 0.01634 0.00005 -0.00143 0.00443 0.00300 0.01934 D3 0.00038 -0.00009 -0.00036 -0.00357 -0.00394 -0.00356 D4 -3.12835 0.00005 0.00003 0.00105 0.00108 -3.12727 D5 -2.19354 -0.00012 0.01289 -0.00719 0.00571 -2.18783 D6 -0.12734 -0.00002 0.01218 -0.00518 0.00699 -0.12034 D7 1.99296 0.00003 0.01246 -0.00602 0.00644 1.99940 D8 0.96044 0.00002 0.01327 -0.00274 0.01053 0.97098 D9 3.02664 0.00012 0.01255 -0.00073 0.01182 3.03847 D10 -1.13624 0.00017 0.01283 -0.00157 0.01127 -1.12497 D11 -1.03233 0.00007 -0.00001 0.00303 0.00302 -1.02931 D12 1.00994 0.00020 0.00045 0.00429 0.00474 1.01468 D13 3.14085 -0.00005 -0.00005 0.00045 0.00041 3.14126 D14 3.13873 0.00005 0.00015 0.00249 0.00264 3.14138 D15 -1.10218 0.00018 0.00061 0.00376 0.00436 -1.09782 D16 1.02872 -0.00007 0.00011 -0.00008 0.00004 1.02876 D17 1.09592 -0.00011 -0.00038 0.00107 0.00069 1.09661 D18 3.13819 0.00002 0.00008 0.00233 0.00241 3.14059 D19 -1.01409 -0.00024 -0.00042 -0.00150 -0.00192 -1.01601 D20 -2.00243 0.00010 -0.01997 0.01580 -0.00417 -2.00660 D21 1.13417 -0.00019 -0.02117 0.00554 -0.01563 1.11855 D22 2.18474 0.00029 -0.02047 0.01635 -0.00412 2.18062 D23 -0.96185 0.00000 -0.02167 0.00610 -0.01557 -0.97741 D24 0.12184 -0.00006 -0.01991 0.01188 -0.00803 0.11381 D25 -3.02474 -0.00035 -0.02111 0.00162 -0.01948 -3.04422 D26 3.13458 -0.00020 -0.00076 -0.00499 -0.00575 3.12883 D27 -0.00908 -0.00021 0.00167 -0.01149 -0.00983 -0.01891 D28 -0.00183 0.00010 0.00049 0.00565 0.00614 0.00431 D29 3.13770 0.00009 0.00292 -0.00085 0.00207 3.13976 Item Value Threshold Converged? Maximum Force 0.001108 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.018861 0.001800 NO RMS Displacement 0.006597 0.001200 NO Predicted change in Energy=-1.971549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844037 -0.209373 0.803239 2 6 0 -1.887617 -0.333125 -0.092362 3 1 0 -2.772092 0.489594 1.616421 4 1 0 -3.740762 -0.797576 0.759307 5 1 0 -1.996754 -1.044070 -0.894006 6 6 0 -0.594898 0.444421 -0.085777 7 1 0 -0.461954 0.950494 -1.037015 8 1 0 -0.621388 1.202185 0.690078 9 6 0 0.623987 -0.488597 0.145936 10 1 0 0.490666 -0.994290 1.097433 11 1 0 0.649815 -1.246941 -0.629387 12 6 0 1.917741 0.287288 0.152357 13 6 0 2.877492 0.156839 -0.738793 14 1 0 2.025318 1.002672 0.950298 15 1 0 3.775342 0.743266 -0.694225 16 1 0 2.807761 -0.546794 -1.548157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316114 0.000000 3 H 1.074707 2.092630 0.000000 4 H 1.073326 2.091699 1.824766 0.000000 5 H 2.072498 1.077027 3.042288 2.415734 0.000000 6 C 2.505278 1.508556 2.763999 3.486142 2.198645 7 H 3.225856 2.138355 3.548223 4.127118 2.520784 8 H 2.635426 2.138393 2.447739 3.705986 3.073535 9 C 3.540791 2.527669 3.827863 4.418453 2.873728 10 H 3.438443 2.740252 3.621719 4.249471 3.186779 11 H 3.916116 2.749912 4.446195 4.626831 2.667491 12 C 4.831651 3.863359 4.917209 5.793442 4.265051 13 C 5.936992 4.833653 6.129891 6.852482 5.022405 14 H 5.020090 4.264101 4.870536 6.043596 4.875210 15 H 6.853182 5.795685 6.947829 7.808891 6.045790 16 H 6.130721 4.920525 6.497955 6.947693 4.874275 6 7 8 9 10 6 C 0.000000 7 H 1.085651 0.000000 8 H 1.084831 1.752604 0.000000 9 C 1.552384 2.156299 2.169284 0.000000 10 H 2.155998 3.040648 2.495417 1.085747 0.000000 11 H 2.169224 2.496179 3.058621 1.084841 1.752447 12 C 2.528785 2.741787 2.751973 1.508588 2.138260 13 C 3.544945 3.445392 3.921299 2.505518 3.223937 14 H 2.872391 3.184126 2.666941 2.198775 2.522829 15 H 4.422502 4.256187 4.632293 3.486316 4.125318 16 H 3.833948 3.632379 4.452829 2.764455 3.545184 11 12 13 14 15 11 H 0.000000 12 C 2.138368 0.000000 13 C 2.635358 1.316164 0.000000 14 H 3.073788 1.077060 2.072357 0.000000 15 H 3.705948 2.091722 1.073321 2.415436 0.000000 16 H 2.447667 2.092744 1.074724 3.042259 1.824738 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 2.955997 0.217955 -0.149782 2 6 0 1.870272 -0.453446 0.170498 3 1 0 2.975202 1.292427 -0.161401 4 1 0 3.872245 -0.277160 -0.409356 5 1 0 1.890476 -1.530283 0.172058 6 6 0 0.544728 0.171471 0.528485 7 1 0 0.211718 -0.193928 1.495038 8 1 0 0.649794 1.248732 0.601482 9 6 0 -0.543415 -0.170435 -0.524577 10 1 0 -0.210018 0.195375 -1.490949 11 1 0 -0.647696 -1.247737 -0.598238 12 6 0 -1.869883 0.453348 -0.167901 13 6 0 -2.957613 -0.218874 0.143948 14 1 0 -1.889525 1.530219 -0.163502 15 1 0 -3.874725 0.275638 0.401595 16 1 0 -2.977986 -1.293391 0.149252 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9237541 1.3636405 1.3463742 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1016555779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.008047 0.000073 0.000156 Ang= 0.92 deg. Keep R1 ints in memory in canonical form, NReq=4722238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692534161 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033190 0.000135363 -0.000013804 2 6 -0.000174357 -0.000056939 -0.000122892 3 1 0.000017359 -0.000054507 -0.000007982 4 1 -0.000012314 -0.000053572 0.000054485 5 1 0.000020028 0.000006066 0.000069510 6 6 0.000051985 0.000275460 -0.000077290 7 1 -0.000006680 -0.000016918 0.000043496 8 1 -0.000057909 -0.000056818 -0.000005469 9 6 0.000010855 -0.000350224 0.000120626 10 1 0.000021813 0.000052486 -0.000074947 11 1 0.000072744 0.000065054 -0.000002225 12 6 0.000172514 0.000138315 0.000075638 13 6 0.000003575 -0.000218464 0.000067426 14 1 -0.000043777 -0.000034530 -0.000058243 15 1 -0.000004250 0.000086275 -0.000071747 16 1 -0.000038396 0.000082952 0.000003418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350224 RMS 0.000098576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269182 RMS 0.000061387 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -2.17D-05 DEPred=-1.97D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-02 DXNew= 2.4000D+00 1.2880D-01 Trust test= 1.10D+00 RLast= 4.29D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00206 0.00232 0.00504 0.01636 0.02063 Eigenvalues --- 0.03200 0.03202 0.03442 0.03934 0.04168 Eigenvalues --- 0.04628 0.05397 0.05442 0.09046 0.09389 Eigenvalues --- 0.12507 0.12666 0.15955 0.15979 0.16000 Eigenvalues --- 0.16000 0.16002 0.16178 0.20803 0.21986 Eigenvalues --- 0.21995 0.22429 0.29049 0.30478 0.30609 Eigenvalues --- 0.35168 0.35290 0.35293 0.35386 0.36416 Eigenvalues --- 0.36475 0.36580 0.36748 0.36819 0.36912 Eigenvalues --- 0.62915 0.63528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-6.57604811D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05814 -0.02825 -0.08120 0.05131 Iteration 1 RMS(Cart)= 0.00186553 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48709 0.00005 0.00005 0.00004 0.00009 2.48718 R2 2.03090 -0.00004 0.00003 -0.00014 -0.00011 2.03079 R3 2.02829 0.00004 0.00000 0.00012 0.00011 2.02840 R4 2.03529 -0.00006 0.00000 -0.00018 -0.00018 2.03511 R5 2.85076 0.00017 -0.00002 0.00070 0.00068 2.85144 R6 2.05158 -0.00005 -0.00008 -0.00008 -0.00016 2.05142 R7 2.05003 -0.00004 0.00005 -0.00018 -0.00013 2.04990 R8 2.93358 0.00027 0.00001 0.00090 0.00091 2.93449 R9 2.05176 -0.00009 -0.00008 -0.00023 -0.00030 2.05146 R10 2.05005 -0.00004 0.00004 -0.00018 -0.00014 2.04991 R11 2.85082 0.00011 -0.00004 0.00059 0.00055 2.85136 R12 2.48719 -0.00002 0.00013 -0.00014 -0.00001 2.48718 R13 2.03535 -0.00007 0.00005 -0.00026 -0.00022 2.03513 R14 2.02828 0.00004 -0.00001 0.00013 0.00012 2.02840 R15 2.03093 -0.00005 0.00006 -0.00020 -0.00015 2.03079 A1 2.12633 -0.00002 0.00010 -0.00021 -0.00011 2.12622 A2 2.12675 0.00004 -0.00007 0.00030 0.00023 2.12698 A3 2.03009 -0.00002 -0.00003 -0.00009 -0.00011 2.02998 A4 2.08855 0.00003 0.00014 0.00000 0.00014 2.08869 A5 2.17888 -0.00007 -0.00027 -0.00019 -0.00046 2.17842 A6 2.01564 0.00004 0.00012 0.00018 0.00030 2.01593 A7 1.91917 -0.00001 -0.00002 0.00039 0.00037 1.91955 A8 1.92008 -0.00008 -0.00014 -0.00068 -0.00082 1.91927 A9 1.94303 0.00009 -0.00018 0.00046 0.00028 1.94331 A10 1.87971 0.00002 0.00008 0.00006 0.00014 1.87984 A11 1.89104 -0.00003 0.00006 -0.00005 0.00001 1.89105 A12 1.90948 0.00001 0.00021 -0.00019 0.00003 1.90950 A13 1.89054 0.00003 0.00009 0.00032 0.00041 1.89095 A14 1.90938 0.00005 0.00012 -0.00009 0.00003 1.90941 A15 1.94430 -0.00007 -0.00034 -0.00044 -0.00078 1.94352 A16 1.87933 0.00001 0.00015 0.00031 0.00047 1.87980 A17 1.91890 0.00003 0.00006 0.00067 0.00073 1.91964 A18 1.92000 -0.00004 -0.00007 -0.00074 -0.00081 1.91919 A19 2.17913 -0.00012 -0.00030 -0.00037 -0.00067 2.17846 A20 2.01575 0.00003 0.00004 0.00016 0.00020 2.01595 A21 2.08819 0.00009 0.00024 0.00021 0.00045 2.08864 A22 2.12671 0.00003 -0.00009 0.00030 0.00022 2.12693 A23 2.12643 -0.00003 0.00013 -0.00030 -0.00016 2.12627 A24 2.03003 0.00000 -0.00005 0.00000 -0.00004 2.02999 D1 -3.14014 -0.00005 -0.00060 -0.00083 -0.00143 -3.14157 D2 0.01934 -0.00002 0.00028 -0.00017 0.00011 0.01945 D3 -0.00356 0.00004 0.00066 -0.00026 0.00040 -0.00316 D4 -3.12727 0.00007 0.00154 0.00040 0.00194 -3.12532 D5 -2.18783 0.00001 -0.00033 0.00086 0.00053 -2.18730 D6 -0.12034 -0.00002 -0.00032 0.00075 0.00043 -0.11991 D7 1.99940 -0.00001 -0.00027 0.00036 0.00009 1.99950 D8 0.97098 0.00004 0.00052 0.00150 0.00202 0.97300 D9 3.03847 0.00001 0.00052 0.00139 0.00192 3.04038 D10 -1.12497 0.00002 0.00058 0.00100 0.00158 -1.12339 D11 -1.02931 0.00001 0.00038 0.00010 0.00048 -1.02883 D12 1.01468 0.00006 0.00068 0.00060 0.00129 1.01596 D13 3.14126 0.00000 0.00045 -0.00067 -0.00022 3.14104 D14 3.14138 -0.00002 0.00047 -0.00064 -0.00016 3.14121 D15 -1.09782 0.00004 0.00078 -0.00014 0.00064 -1.09718 D16 1.02876 -0.00003 0.00055 -0.00141 -0.00086 1.02790 D17 1.09661 -0.00003 0.00023 -0.00058 -0.00035 1.09626 D18 3.14059 0.00002 0.00053 -0.00007 0.00046 3.14105 D19 -1.01601 -0.00004 0.00030 -0.00135 -0.00105 -1.01706 D20 -2.00660 0.00003 0.00114 0.00189 0.00302 -2.00358 D21 1.11855 0.00000 -0.00059 0.00201 0.00142 1.11997 D22 2.18062 0.00002 0.00120 0.00132 0.00252 2.18314 D23 -0.97741 -0.00002 -0.00052 0.00144 0.00092 -0.97649 D24 0.11381 0.00002 0.00101 0.00098 0.00199 0.11581 D25 -3.04422 -0.00002 -0.00071 0.00110 0.00039 -3.04383 D26 3.12883 -0.00011 -0.00296 0.00018 -0.00279 3.12604 D27 -0.01891 0.00004 -0.00080 0.00098 0.00018 -0.01873 D28 0.00431 -0.00007 -0.00117 0.00005 -0.00112 0.00319 D29 3.13976 0.00008 0.00100 0.00085 0.00185 -3.14158 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.004536 0.001800 NO RMS Displacement 0.001866 0.001200 NO Predicted change in Energy=-1.110783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844487 -0.207947 0.802112 2 6 0 -1.887743 -0.333133 -0.093014 3 1 0 -2.772197 0.491506 1.614764 4 1 0 -3.741106 -0.796505 0.759324 5 1 0 -1.996408 -1.045364 -0.893452 6 6 0 -0.594193 0.443721 -0.085728 7 1 0 -0.460083 0.949871 -1.036665 8 1 0 -0.621416 1.201217 0.690264 9 6 0 0.624529 -0.490003 0.147227 10 1 0 0.490511 -0.995821 1.098376 11 1 0 0.651360 -1.247796 -0.628496 12 6 0 1.918275 0.286455 0.153791 13 6 0 2.876614 0.157511 -0.739086 14 1 0 2.026013 1.001346 0.951998 15 1 0 3.773589 0.745543 -0.696542 16 1 0 2.805361 -0.544609 -1.549528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316162 0.000000 3 H 1.074646 2.092557 0.000000 4 H 1.073386 2.091925 1.824701 0.000000 5 H 2.072545 1.076932 3.042198 2.416107 0.000000 6 C 2.505345 1.508915 2.763631 3.486450 2.199090 7 H 3.225992 2.138875 3.547682 4.128016 2.522254 8 H 2.634445 2.138069 2.446272 3.705149 3.073416 9 C 3.541540 2.528603 3.828155 4.418979 2.874152 10 H 3.439583 2.741287 3.622715 4.249855 3.186628 11 H 3.917763 2.751434 4.447261 4.628549 2.668680 12 C 4.832045 3.864010 4.917013 5.793796 4.265584 13 C 5.936316 4.832932 6.128721 6.851978 5.021661 14 H 5.020620 4.265016 4.870524 6.043926 4.875917 15 H 6.852302 5.794693 6.946509 7.808207 6.044749 16 H 6.128975 4.918473 6.495801 6.946256 4.872184 6 7 8 9 10 6 C 0.000000 7 H 1.085567 0.000000 8 H 1.084761 1.752566 0.000000 9 C 1.552866 2.156669 2.169676 0.000000 10 H 2.156610 3.041011 2.495980 1.085587 0.000000 11 H 2.169615 2.496326 3.058881 1.084765 1.752556 12 C 2.528754 2.741148 2.752203 1.508877 2.138922 13 C 3.543345 3.442373 3.920278 2.505337 3.224892 14 H 2.872855 3.184038 2.667832 2.199076 2.523464 15 H 4.420601 4.252224 4.631084 3.486416 4.127067 16 H 3.830988 3.627619 4.450548 2.763690 3.545916 11 12 13 14 15 11 H 0.000000 12 C 2.137984 0.000000 13 C 2.634175 1.316157 0.000000 14 H 3.073479 1.076944 2.072521 0.000000 15 H 3.704909 2.091893 1.073385 2.416018 0.000000 16 H 2.445913 2.092578 1.074647 3.042201 1.824704 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 2.956109 0.218447 -0.148039 2 6 0 1.870366 -0.453996 0.170182 3 1 0 2.974755 1.292888 -0.157716 4 1 0 3.872475 -0.275645 -0.409388 5 1 0 1.890501 -1.530738 0.168621 6 6 0 0.544188 0.170511 0.528047 7 1 0 0.210277 -0.195713 1.493882 8 1 0 0.649938 1.247557 0.602167 9 6 0 -0.543682 -0.169763 -0.526536 10 1 0 -0.209850 0.196846 -1.492276 11 1 0 -0.648979 -1.246836 -0.600984 12 6 0 -1.870150 0.453961 -0.168538 13 6 0 -2.956792 -0.219145 0.145158 14 1 0 -1.889957 1.530711 -0.163398 15 1 0 -3.873511 0.274447 0.406209 16 1 0 -2.975877 -1.293606 0.151246 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9067090 1.3637628 1.3465457 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0917070744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000596 0.000003 -0.000017 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535215 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 0.000018911 -0.000001146 -0.000007792 2 6 0.000011497 -0.000036372 0.000014919 3 1 -0.000002311 0.000007659 0.000002593 4 1 0.000001472 0.000012644 -0.000007115 5 1 -0.000000708 0.000006372 -0.000009995 6 6 -0.000036319 0.000045815 0.000007102 7 1 -0.000002106 -0.000021982 -0.000001357 8 1 0.000008527 -0.000003890 0.000011854 9 6 0.000002919 -0.000048122 -0.000036589 10 1 0.000012586 0.000034841 -0.000002023 11 1 -0.000002896 -0.000003143 -0.000002887 12 6 0.000009374 0.000022857 0.000024430 13 6 -0.000019237 0.000014988 -0.000005878 14 1 -0.000000357 -0.000013906 0.000010471 15 1 -0.000004236 -0.000006287 -0.000001085 16 1 0.000002884 -0.000010330 0.000003352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048122 RMS 0.000017138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023261 RMS 0.000009769 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.05D-06 DEPred=-1.11D-06 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 7.90D-03 DXNew= 2.4000D+00 2.3687D-02 Trust test= 9.49D-01 RLast= 7.90D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00232 0.00481 0.01646 0.02117 Eigenvalues --- 0.03189 0.03202 0.03444 0.04168 0.04303 Eigenvalues --- 0.04787 0.05252 0.05447 0.09069 0.09457 Eigenvalues --- 0.12567 0.12695 0.15858 0.15980 0.16000 Eigenvalues --- 0.16001 0.16005 0.16182 0.19700 0.21990 Eigenvalues --- 0.21994 0.22464 0.29036 0.30499 0.30979 Eigenvalues --- 0.35023 0.35292 0.35292 0.35418 0.36423 Eigenvalues --- 0.36470 0.36583 0.36751 0.36820 0.37105 Eigenvalues --- 0.63005 0.63587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.19321223D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93560 0.08187 -0.01029 -0.00811 0.00093 Iteration 1 RMS(Cart)= 0.00099560 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48718 -0.00002 0.00000 -0.00002 -0.00002 2.48716 R2 2.03079 0.00001 0.00001 0.00000 0.00001 2.03080 R3 2.02840 -0.00001 -0.00001 -0.00001 -0.00002 2.02839 R4 2.03511 0.00000 0.00001 -0.00001 0.00000 2.03511 R5 2.85144 -0.00002 -0.00005 0.00001 -0.00004 2.85139 R6 2.05142 -0.00001 -0.00001 -0.00003 -0.00004 2.05138 R7 2.04990 0.00001 0.00001 0.00000 0.00001 2.04991 R8 2.93449 0.00000 -0.00002 0.00011 0.00009 2.93458 R9 2.05146 -0.00002 0.00000 -0.00007 -0.00007 2.05139 R10 2.04991 0.00000 0.00001 -0.00001 0.00000 2.04991 R11 2.85136 -0.00001 -0.00005 0.00004 -0.00002 2.85135 R12 2.48718 -0.00001 0.00002 -0.00003 -0.00001 2.48716 R13 2.03513 0.00000 0.00002 -0.00003 -0.00001 2.03512 R14 2.02840 -0.00001 -0.00001 0.00000 -0.00001 2.02839 R15 2.03079 0.00000 0.00002 -0.00001 0.00001 2.03079 A1 2.12622 0.00000 0.00002 -0.00001 0.00000 2.12622 A2 2.12698 0.00000 -0.00002 0.00002 0.00000 2.12698 A3 2.02998 0.00000 0.00001 -0.00001 -0.00001 2.02998 A4 2.08869 0.00002 0.00000 0.00009 0.00009 2.08878 A5 2.17842 -0.00002 -0.00001 -0.00012 -0.00012 2.17829 A6 2.01593 0.00001 0.00000 0.00004 0.00004 2.01597 A7 1.91955 0.00000 0.00003 -0.00008 -0.00005 1.91949 A8 1.91927 0.00001 0.00007 0.00000 0.00006 1.91933 A9 1.94331 0.00000 -0.00009 0.00004 -0.00004 1.94327 A10 1.87984 0.00001 0.00001 0.00015 0.00016 1.88001 A11 1.89105 -0.00001 -0.00003 -0.00009 -0.00012 1.89093 A12 1.90950 -0.00001 0.00001 -0.00002 -0.00001 1.90949 A13 1.89095 0.00000 -0.00005 -0.00002 -0.00006 1.89089 A14 1.90941 0.00000 -0.00001 0.00009 0.00009 1.90950 A15 1.94352 -0.00001 -0.00006 -0.00009 -0.00015 1.94338 A16 1.87980 0.00001 0.00000 0.00018 0.00019 1.87998 A17 1.91964 -0.00002 0.00003 -0.00023 -0.00020 1.91944 A18 1.91919 0.00001 0.00008 0.00007 0.00014 1.91933 A19 2.17846 -0.00002 0.00000 -0.00014 -0.00014 2.17833 A20 2.01595 0.00000 0.00000 0.00001 0.00001 2.01596 A21 2.08864 0.00002 -0.00001 0.00013 0.00013 2.08876 A22 2.12693 0.00000 -0.00002 0.00005 0.00003 2.12696 A23 2.12627 0.00000 0.00002 -0.00005 -0.00003 2.12624 A24 2.02999 0.00000 0.00000 0.00000 -0.00001 2.02998 D1 -3.14157 0.00001 0.00012 0.00025 0.00037 -3.14119 D2 0.01945 0.00000 0.00015 -0.00033 -0.00018 0.01928 D3 -0.00316 0.00000 0.00003 0.00004 0.00008 -0.00308 D4 -3.12532 -0.00002 0.00007 -0.00054 -0.00047 -3.12580 D5 -2.18730 0.00000 -0.00086 0.00105 0.00019 -2.18711 D6 -0.11991 0.00001 -0.00079 0.00119 0.00039 -0.11952 D7 1.99950 0.00001 -0.00079 0.00119 0.00040 1.99990 D8 0.97300 -0.00001 -0.00083 0.00049 -0.00034 0.97266 D9 3.04038 0.00000 -0.00076 0.00062 -0.00014 3.04025 D10 -1.12339 0.00000 -0.00076 0.00063 -0.00013 -1.12352 D11 -1.02883 -0.00001 0.00005 0.00014 0.00018 -1.02865 D12 1.01596 0.00000 0.00002 0.00040 0.00042 1.01638 D13 3.14104 0.00001 0.00007 0.00049 0.00056 -3.14159 D14 3.14121 -0.00001 0.00008 0.00027 0.00035 3.14157 D15 -1.09718 0.00001 0.00006 0.00053 0.00059 -1.09659 D16 1.02790 0.00002 0.00011 0.00062 0.00073 1.02863 D17 1.09626 -0.00001 0.00008 0.00015 0.00023 1.09649 D18 3.14105 0.00000 0.00005 0.00041 0.00047 3.14152 D19 -1.01706 0.00001 0.00011 0.00050 0.00061 -1.01645 D20 -2.00358 0.00000 0.00121 0.00046 0.00167 -2.00191 D21 1.11997 0.00000 0.00106 0.00045 0.00152 1.12148 D22 2.18314 0.00001 0.00128 0.00069 0.00197 2.18511 D23 -0.97649 0.00001 0.00114 0.00068 0.00182 -0.97467 D24 0.11581 0.00000 0.00121 0.00056 0.00178 0.11758 D25 -3.04383 0.00000 0.00107 0.00055 0.00162 -3.04221 D26 3.12604 0.00000 -0.00018 -0.00003 -0.00021 3.12583 D27 -0.01873 -0.00001 -0.00032 0.00002 -0.00030 -0.01902 D28 0.00319 0.00000 -0.00003 -0.00002 -0.00005 0.00314 D29 -3.14158 -0.00001 -0.00017 0.00003 -0.00014 3.14147 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003281 0.001800 NO RMS Displacement 0.000996 0.001200 YES Predicted change in Energy=-6.578031D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844383 -0.207420 0.802004 2 6 0 -1.887568 -0.333495 -0.092903 3 1 0 -2.772005 0.492587 1.614182 4 1 0 -3.741271 -0.795564 0.759365 5 1 0 -1.996390 -1.045985 -0.893090 6 6 0 -0.593973 0.443242 -0.085962 7 1 0 -0.459776 0.948765 -1.037196 8 1 0 -0.621065 1.201105 0.689683 9 6 0 0.624670 -0.490564 0.147400 10 1 0 0.490446 -0.996047 1.098655 11 1 0 0.651724 -1.248475 -0.628202 12 6 0 1.918325 0.286026 0.154373 13 6 0 2.876093 0.158340 -0.739285 14 1 0 2.026360 0.999890 0.953449 15 1 0 3.772997 0.746462 -0.696648 16 1 0 2.804437 -0.542872 -1.550481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316149 0.000000 3 H 1.074653 2.092553 0.000000 4 H 1.073377 2.091908 1.824698 0.000000 5 H 2.072590 1.076932 3.042235 2.416180 0.000000 6 C 2.505232 1.508892 2.763466 3.486359 2.199096 7 H 3.225798 2.138801 3.547436 4.127774 2.522097 8 H 2.634331 2.138099 2.446065 3.705027 3.073451 9 C 3.541611 2.528588 3.828242 4.419159 2.874208 10 H 3.439625 2.741119 3.622897 4.250027 3.186518 11 H 3.918169 2.751679 4.447640 4.629133 2.669022 12 C 4.831801 3.863907 4.916595 5.793693 4.265727 13 C 5.935756 4.832410 6.127931 6.851670 5.021469 14 H 5.020425 4.265161 4.870136 6.043747 4.876251 15 H 6.851683 5.794205 6.945605 7.807819 6.044608 16 H 6.128286 4.917651 6.494919 6.945901 4.871677 6 7 8 9 10 6 C 0.000000 7 H 1.085545 0.000000 8 H 1.084765 1.752655 0.000000 9 C 1.552914 2.156608 2.169717 0.000000 10 H 2.156579 3.040900 2.496035 1.085548 0.000000 11 H 2.169721 2.496111 3.058963 1.084768 1.752645 12 C 2.528660 2.741245 2.751805 1.508868 2.138742 13 C 3.542508 3.441155 3.919110 2.505233 3.225204 14 H 2.873391 3.185303 2.668131 2.199068 2.522673 15 H 4.419876 4.251267 4.629946 3.486346 4.127298 16 H 3.829678 3.625401 4.449029 2.763498 3.546526 11 12 13 14 15 11 H 0.000000 12 C 2.138082 0.000000 13 C 2.634252 1.316149 0.000000 14 H 3.073497 1.076938 2.072583 0.000000 15 H 3.704970 2.091900 1.073378 2.416151 0.000000 16 H 2.445945 2.092557 1.074650 3.042233 1.824697 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 2.955951 0.219022 -0.147228 2 6 0 1.870265 -0.454254 0.169370 3 1 0 2.974343 1.293491 -0.154940 4 1 0 3.872600 -0.274365 -0.408882 5 1 0 1.890661 -1.530988 0.166219 6 6 0 0.543959 0.169448 0.528072 7 1 0 0.209959 -0.198549 1.493179 8 1 0 0.649449 1.246403 0.603932 9 6 0 -0.543727 -0.169389 -0.527234 10 1 0 -0.209698 0.198648 -1.492319 11 1 0 -0.649168 -1.246347 -0.603149 12 6 0 -1.870074 0.454244 -0.168672 13 6 0 -2.956361 -0.219077 0.145757 14 1 0 -1.889991 1.530986 -0.163646 15 1 0 -3.873025 0.274294 0.407393 16 1 0 -2.975205 -1.293545 0.151817 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9016230 1.3639617 1.3467553 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0965943720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000585 0.000004 -0.000011 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535282 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 -0.000007667 0.000001324 -0.000008207 2 6 -0.000003448 0.000011987 -0.000000787 3 1 0.000001983 -0.000002189 0.000002521 4 1 0.000000371 0.000000288 0.000001471 5 1 0.000003598 -0.000005467 0.000004198 6 6 -0.000004946 -0.000014015 0.000001378 7 1 -0.000001630 0.000002917 -0.000002915 8 1 0.000006282 -0.000005787 -0.000000337 9 6 0.000001221 0.000002612 0.000000056 10 1 -0.000003426 -0.000002336 0.000005015 11 1 -0.000004059 0.000004620 0.000004217 12 6 0.000004971 0.000006970 -0.000010619 13 6 0.000001387 0.000015139 -0.000001349 14 1 0.000002309 -0.000006633 0.000003438 15 1 0.000001924 -0.000004650 0.000000694 16 1 0.000001130 -0.000004778 0.000001227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015139 RMS 0.000005235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014843 RMS 0.000004065 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 4 5 6 7 DE= -6.72D-08 DEPred=-6.58D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.64D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00233 0.00384 0.01761 0.02092 Eigenvalues --- 0.03163 0.03288 0.03454 0.04171 0.04355 Eigenvalues --- 0.04778 0.05390 0.05603 0.09077 0.09457 Eigenvalues --- 0.12553 0.12699 0.15805 0.15980 0.16000 Eigenvalues --- 0.16002 0.16005 0.16191 0.20444 0.21961 Eigenvalues --- 0.22034 0.23223 0.29022 0.30658 0.31212 Eigenvalues --- 0.35140 0.35291 0.35304 0.35892 0.36421 Eigenvalues --- 0.36470 0.36594 0.36745 0.36821 0.37234 Eigenvalues --- 0.63038 0.63616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.30858342D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07440 -0.06275 -0.01669 0.00481 0.00023 Iteration 1 RMS(Cart)= 0.00046946 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R2 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R3 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R4 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R5 2.85139 0.00000 0.00000 0.00000 0.00000 2.85139 R6 2.05138 0.00000 0.00000 0.00000 0.00000 2.05139 R7 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R8 2.93458 0.00000 0.00002 -0.00001 0.00001 2.93460 R9 2.05139 0.00001 -0.00001 0.00001 0.00000 2.05139 R10 2.04991 -0.00001 0.00000 -0.00002 -0.00002 2.04990 R11 2.85135 0.00001 0.00000 0.00005 0.00005 2.85139 R12 2.48716 0.00000 -0.00001 0.00001 0.00000 2.48717 R13 2.03512 0.00000 0.00000 0.00000 -0.00001 2.03511 R14 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R15 2.03079 0.00000 0.00000 0.00001 0.00001 2.03080 A1 2.12622 0.00000 -0.00001 0.00000 -0.00001 2.12622 A2 2.12698 0.00000 0.00001 0.00001 0.00001 2.12699 A3 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 A4 2.08878 0.00000 0.00000 0.00000 0.00001 2.08879 A5 2.17829 0.00001 0.00000 0.00000 0.00000 2.17829 A6 2.01597 0.00000 0.00000 -0.00001 -0.00001 2.01596 A7 1.91949 -0.00001 -0.00001 -0.00003 -0.00004 1.91945 A8 1.91933 0.00000 0.00000 0.00003 0.00003 1.91936 A9 1.94327 0.00001 0.00002 0.00005 0.00007 1.94334 A10 1.88001 0.00000 0.00001 0.00002 0.00003 1.88003 A11 1.89093 0.00000 -0.00001 -0.00003 -0.00003 1.89090 A12 1.90949 -0.00001 -0.00001 -0.00004 -0.00005 1.90945 A13 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A14 1.90950 -0.00001 0.00001 -0.00005 -0.00004 1.90946 A15 1.94338 0.00000 0.00001 -0.00002 -0.00001 1.94336 A16 1.87998 0.00000 0.00001 0.00002 0.00004 1.88002 A17 1.91944 0.00000 -0.00003 0.00003 0.00000 1.91944 A18 1.91933 0.00000 0.00000 0.00002 0.00002 1.91936 A19 2.17833 0.00001 0.00000 0.00000 0.00000 2.17833 A20 2.01596 0.00000 0.00000 -0.00002 -0.00002 2.01594 A21 2.08876 0.00000 0.00000 0.00002 0.00002 2.08878 A22 2.12696 0.00000 0.00001 0.00002 0.00003 2.12699 A23 2.12624 0.00000 -0.00001 -0.00001 -0.00002 2.12622 A24 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 D1 -3.14119 0.00000 0.00002 -0.00017 -0.00015 -3.14134 D2 0.01928 0.00000 -0.00003 -0.00006 -0.00009 0.01919 D3 -0.00308 0.00000 0.00003 -0.00004 -0.00001 -0.00309 D4 -3.12580 0.00000 -0.00002 0.00007 0.00005 -3.12575 D5 -2.18711 0.00000 0.00002 0.00055 0.00057 -2.18653 D6 -0.11952 0.00000 0.00003 0.00057 0.00060 -0.11892 D7 1.99990 0.00000 0.00003 0.00057 0.00060 2.00050 D8 0.97266 0.00000 -0.00002 0.00066 0.00063 0.97329 D9 3.04025 0.00000 -0.00002 0.00067 0.00065 3.04090 D10 -1.12352 0.00000 -0.00002 0.00068 0.00066 -1.12286 D11 -1.02865 0.00000 0.00000 -0.00004 -0.00004 -1.02869 D12 1.01638 0.00000 0.00002 -0.00004 -0.00002 1.01636 D13 -3.14159 0.00000 0.00004 -0.00006 -0.00003 3.14157 D14 3.14157 0.00000 0.00001 -0.00002 -0.00001 3.14156 D15 -1.09659 0.00000 0.00003 -0.00002 0.00001 -1.09658 D16 1.02863 0.00000 0.00004 -0.00004 0.00001 1.02863 D17 1.09649 0.00000 0.00001 0.00000 0.00001 1.09650 D18 3.14152 0.00000 0.00003 0.00000 0.00002 3.14154 D19 -1.01645 0.00000 0.00004 -0.00002 0.00002 -1.01643 D20 -2.00191 0.00000 0.00013 0.00041 0.00054 -2.00137 D21 1.12148 0.00001 0.00016 0.00049 0.00065 1.12214 D22 2.18511 0.00000 0.00015 0.00041 0.00055 2.18567 D23 -0.97467 0.00000 0.00017 0.00049 0.00066 -0.97401 D24 0.11758 0.00000 0.00015 0.00035 0.00050 0.11808 D25 -3.04221 0.00000 0.00017 0.00043 0.00061 -3.04160 D26 3.12583 0.00001 -0.00001 0.00012 0.00011 3.12594 D27 -0.01902 0.00000 0.00003 -0.00010 -0.00007 -0.01909 D28 0.00314 0.00000 -0.00004 0.00004 0.00000 0.00313 D29 3.14147 -0.00001 0.00000 -0.00019 -0.00018 3.14129 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001243 0.001800 YES RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-1.107245D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0747 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0855 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0855 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8236 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.867 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3091 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6783 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.8069 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5068 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.9789 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.9695 -DE/DX = 0.0 ! ! A9 A(2,6,9) 111.3411 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7164 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3426 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.406 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3401 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4062 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3472 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7151 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9758 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9697 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.8089 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5058 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6772 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8661 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8244 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3093 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.9771 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 1.1045 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.1766 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.0949 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -125.3121 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -6.848 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 114.5857 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 55.7291 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 174.1932 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -64.3731 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -58.9371 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 58.2344 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) 180.0003 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 179.9986 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.83 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.9359 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.8243 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 179.9958 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2383 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -114.7012 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 64.2563 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 125.1978 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -55.8447 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 6.737 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -174.3055 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.0967 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -1.09 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1797 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844383 -0.207420 0.802004 2 6 0 -1.887568 -0.333495 -0.092903 3 1 0 -2.772005 0.492587 1.614182 4 1 0 -3.741271 -0.795564 0.759365 5 1 0 -1.996390 -1.045985 -0.893090 6 6 0 -0.593973 0.443242 -0.085962 7 1 0 -0.459776 0.948765 -1.037196 8 1 0 -0.621065 1.201105 0.689683 9 6 0 0.624670 -0.490564 0.147400 10 1 0 0.490446 -0.996047 1.098655 11 1 0 0.651724 -1.248475 -0.628202 12 6 0 1.918325 0.286026 0.154373 13 6 0 2.876093 0.158340 -0.739285 14 1 0 2.026360 0.999890 0.953449 15 1 0 3.772997 0.746462 -0.696648 16 1 0 2.804437 -0.542872 -1.550481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316149 0.000000 3 H 1.074653 2.092553 0.000000 4 H 1.073377 2.091908 1.824698 0.000000 5 H 2.072590 1.076932 3.042235 2.416180 0.000000 6 C 2.505232 1.508892 2.763466 3.486359 2.199096 7 H 3.225798 2.138801 3.547436 4.127774 2.522097 8 H 2.634331 2.138099 2.446065 3.705027 3.073451 9 C 3.541611 2.528588 3.828242 4.419159 2.874208 10 H 3.439625 2.741119 3.622897 4.250027 3.186518 11 H 3.918169 2.751679 4.447640 4.629133 2.669022 12 C 4.831801 3.863907 4.916595 5.793693 4.265727 13 C 5.935756 4.832410 6.127931 6.851670 5.021469 14 H 5.020425 4.265161 4.870136 6.043747 4.876251 15 H 6.851683 5.794205 6.945605 7.807819 6.044608 16 H 6.128286 4.917651 6.494919 6.945901 4.871677 6 7 8 9 10 6 C 0.000000 7 H 1.085545 0.000000 8 H 1.084765 1.752655 0.000000 9 C 1.552914 2.156608 2.169717 0.000000 10 H 2.156579 3.040900 2.496035 1.085548 0.000000 11 H 2.169721 2.496111 3.058963 1.084768 1.752645 12 C 2.528660 2.741245 2.751805 1.508868 2.138742 13 C 3.542508 3.441155 3.919110 2.505233 3.225204 14 H 2.873391 3.185303 2.668131 2.199068 2.522673 15 H 4.419876 4.251267 4.629946 3.486346 4.127298 16 H 3.829678 3.625401 4.449029 2.763498 3.546526 11 12 13 14 15 11 H 0.000000 12 C 2.138082 0.000000 13 C 2.634252 1.316149 0.000000 14 H 3.073497 1.076938 2.072583 0.000000 15 H 3.704970 2.091900 1.073378 2.416151 0.000000 16 H 2.445945 2.092557 1.074650 3.042233 1.824697 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 2.955951 0.219022 -0.147228 2 6 0 1.870265 -0.454254 0.169370 3 1 0 2.974343 1.293491 -0.154940 4 1 0 3.872600 -0.274365 -0.408882 5 1 0 1.890661 -1.530988 0.166219 6 6 0 0.543959 0.169448 0.528072 7 1 0 0.209959 -0.198549 1.493179 8 1 0 0.649449 1.246403 0.603932 9 6 0 -0.543727 -0.169389 -0.527234 10 1 0 -0.209698 0.198648 -1.492319 11 1 0 -0.649168 -1.246347 -0.603149 12 6 0 -1.870074 0.454244 -0.168672 13 6 0 -2.956361 -0.219077 0.145757 14 1 0 -1.889991 1.530986 -0.163646 15 1 0 -3.873025 0.274294 0.407393 16 1 0 -2.975205 -1.293545 0.151817 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9016230 1.3639617 1.3467553 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65916 -0.63805 -0.61328 Alpha occ. eigenvalues -- -0.56626 -0.56535 -0.52796 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18369 0.19661 0.28202 0.28622 0.30480 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34213 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43782 0.51320 0.53020 Alpha virt. eigenvalues -- 0.60382 0.60432 0.85535 0.90361 0.92873 Alpha virt. eigenvalues -- 0.94062 0.98693 0.99995 1.01560 1.01848 Alpha virt. eigenvalues -- 1.09459 1.10507 1.11893 1.12369 1.12456 Alpha virt. eigenvalues -- 1.19319 1.21507 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36148 1.36849 1.39495 1.39598 1.42239 Alpha virt. eigenvalues -- 1.43028 1.46179 1.62116 1.66277 1.72140 Alpha virt. eigenvalues -- 1.76263 1.81101 1.98568 2.16371 2.22787 Alpha virt. eigenvalues -- 2.52942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195577 0.544546 0.399803 0.396010 -0.040982 -0.080111 2 C 0.544546 5.268867 -0.054804 -0.051138 0.398243 0.273851 3 H 0.399803 -0.054804 0.469532 -0.021668 0.002310 -0.001950 4 H 0.396010 -0.051138 -0.021668 0.466148 -0.002115 0.002628 5 H -0.040982 0.398243 0.002310 -0.002115 0.459292 -0.040143 6 C -0.080111 0.273851 -0.001950 0.002628 -0.040143 5.462924 7 H 0.000956 -0.045493 0.000057 -0.000059 -0.000557 0.382653 8 H 0.001783 -0.049627 0.002262 0.000055 0.002210 0.391655 9 C 0.000757 -0.082197 0.000056 -0.000070 -0.000134 0.234614 10 H 0.000922 0.000960 0.000062 -0.000010 0.000208 -0.049129 11 H 0.000183 -0.000104 0.000003 0.000000 0.001400 -0.043492 12 C -0.000055 0.004460 -0.000001 0.000001 -0.000032 -0.082161 13 C 0.000000 -0.000055 0.000000 0.000000 0.000002 0.000763 14 H 0.000002 -0.000032 0.000000 0.000000 0.000000 -0.000140 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000070 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000056 7 8 9 10 11 12 1 C 0.000956 0.001783 0.000757 0.000922 0.000183 -0.000055 2 C -0.045493 -0.049627 -0.082197 0.000960 -0.000104 0.004460 3 H 0.000057 0.002262 0.000056 0.000062 0.000003 -0.000001 4 H -0.000059 0.000055 -0.000070 -0.000010 0.000000 0.000001 5 H -0.000557 0.002210 -0.000134 0.000208 0.001400 -0.000032 6 C 0.382653 0.391655 0.234614 -0.049129 -0.043492 -0.082161 7 H 0.500971 -0.022577 -0.049120 0.003367 -0.001044 0.000963 8 H -0.022577 0.499268 -0.043498 -0.001045 0.002813 -0.000105 9 C -0.049120 -0.043498 5.462946 0.382647 0.391653 0.273802 10 H 0.003367 -0.001045 0.382647 0.500980 -0.022574 -0.045515 11 H -0.001044 0.002813 0.391653 -0.022574 0.499263 -0.049633 12 C 0.000963 -0.000105 0.273802 -0.045515 -0.049633 5.268857 13 C 0.000916 0.000182 -0.080087 0.000948 0.001785 0.544581 14 H 0.000209 0.001405 -0.040151 -0.000551 0.002211 0.398238 15 H -0.000010 0.000000 0.002628 -0.000059 0.000055 -0.051143 16 H 0.000061 0.000003 -0.001949 0.000058 0.002263 -0.054802 13 14 15 16 1 C 0.000000 0.000002 0.000000 0.000000 2 C -0.000055 -0.000032 0.000001 -0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000002 0.000000 0.000000 0.000000 6 C 0.000763 -0.000140 -0.000070 0.000056 7 H 0.000916 0.000209 -0.000010 0.000061 8 H 0.000182 0.001405 0.000000 0.000003 9 C -0.080087 -0.040151 0.002628 -0.001949 10 H 0.000948 -0.000551 -0.000059 0.000058 11 H 0.001785 0.002211 0.000055 0.002263 12 C 0.544581 0.398238 -0.051143 -0.054802 13 C 5.195546 -0.040981 0.396010 0.399801 14 H -0.040981 0.459312 -0.002115 0.002310 15 H 0.396010 -0.002115 0.466157 -0.021668 16 H 0.399801 0.002310 -0.021668 0.469528 Mulliken charges: 1 1 C -0.419389 2 C -0.207476 3 H 0.204339 4 H 0.210220 5 H 0.220298 6 C -0.451945 7 H 0.228706 8 H 0.215217 9 C -0.451897 10 H 0.228731 11 H 0.215219 12 C -0.207453 13 C -0.419410 14 H 0.220284 15 H 0.210215 16 H 0.204341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004831 2 C 0.012822 6 C -0.008023 9 C -0.007946 12 C 0.012831 13 C -0.004854 Electronic spatial extent (au): = 910.2122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0001 Z= 0.0003 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9005 YY= -36.1942 ZZ= -42.0926 XY= 0.0384 XZ= -1.6287 YZ= -0.2361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1619 YY= 2.8683 ZZ= -3.0302 XY= 0.0384 XZ= -1.6287 YZ= -0.2361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0093 YYY= -0.0005 ZZZ= 0.0034 XYY= 0.0005 XXY= -0.0075 XXZ= -0.0108 XZZ= 0.0052 YZZ= -0.0003 YYZ= 0.0015 XYZ= -0.0128 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0745 YYYY= -93.2268 ZZZZ= -87.8463 XXXY= -3.8851 XXXZ= -36.2458 YYYX= 1.7137 YYYZ= -0.1173 ZZZX= -1.0264 ZZZY= -1.3293 XXYY= -183.1907 XXZZ= -217.8721 YYZZ= -33.4086 XXYZ= 1.2518 YYXZ= -0.6178 ZZXY= 0.2033 N-N= 2.130965943720D+02 E-N=-9.643681915877D+02 KE= 2.312828687706D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FOpt|RHF|3-21G|C6H10|FV611|10-Mar-201 4|0||# opt hf/3-21g geom=connectivity||1,5-hexadiene (anti2) - Optimis ation||0,1|C,-2.8443831389,-0.2074197592,0.8020044086|C,-1.887568357,- 0.3334949511,-0.0929030363|H,-2.7720049886,0.492586875,1.6141818507|H, -3.7412705099,-0.795564471,0.7593652435|H,-1.9963903413,-1.0459845807, -0.8930899237|C,-0.5939732327,0.4432415432,-0.0859617535|H,-0.45977641 27,0.9487649265,-1.0371957946|H,-0.6210654837,1.2011046074,0.689682966 7|C,0.6246703082,-0.4905636139,0.1474001356|H,0.4904457077,-0.99604691 99,1.0986546888|H,0.6517239979,-1.2484747999,-0.6282023845|C,1.9183249 839,0.286025585,0.1543731475|C,2.8760932327,0.1583400074,-0.7392845455 |H,2.0263597842,0.9998896603,0.9534487368|H,3.7729968784,0.7464617133, -0.696647764|H,2.8044374219,-0.5428721927,-1.550480876||Version=EM64W- G09RevD.01|State=1-A|HF=-231.6925353|RMSD=5.067e-009|RMSF=5.235e-006|D ipole=-0.0000998,0.0000656,-0.0001001|Quadrupole=-0.335844,-0.3830812, 0.7189252,1.2767606,-0.8469792,1.8922856|PG=C01 [X(C6H10)]||@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 16:36:57 2014.