Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 436. 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\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\an ti2atB3LYP.chk Default route: MaxDisk=10GB ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.02834 -0.27463 -0.99942 H -0.64042 -1.27163 -1.01957 H -0.70279 0.25245 -1.87183 C -0.51621 0.45012 0.25917 H -0.90414 1.44712 0.27932 H -0.84176 -0.07697 1.13158 C -2.56736 -0.32306 -0.97339 H -3.08596 -0.35236 -0.03793 C 1.02281 0.49855 0.23315 H 1.52439 1.32364 -0.22787 C 1.74187 -0.50385 0.79415 H 2.81119 -0.4702 0.77607 H 1.24029 -1.32894 1.25516 C -3.26487 -0.32857 -2.1353 H -4.33419 -0.36222 -2.11722 H -2.74627 -0.29927 -3.07076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,14) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,14) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,14) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 90.0 estimate D2E/DX2 ! ! D17 D(1,4,9,11) -90.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -30.0 estimate D2E/DX2 ! ! D19 D(5,4,9,11) 150.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -150.0 estimate D2E/DX2 ! ! D21 D(6,4,9,11) 30.0 estimate D2E/DX2 ! ! D22 D(1,7,14,15) -179.9999 estimate D2E/DX2 ! ! D23 D(1,7,14,16) -0.0001 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 0.0001 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 179.9999 estimate D2E/DX2 ! ! D26 D(4,9,11,12) -179.9999 estimate D2E/DX2 ! ! D27 D(4,9,11,13) 0.0001 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 0.0001 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -1.028345 -0.274632 -0.999419 2 1 0 -0.640418 -1.271631 -1.019569 3 1 0 -0.702789 0.252454 -1.871825 4 6 0 -0.516208 0.450120 0.259172 5 1 0 -0.904135 1.447119 0.279322 6 1 0 -0.841764 -0.076966 1.131578 7 6 0 -2.567363 -0.323062 -0.973395 8 1 0 -3.085964 -0.352362 -0.037930 9 6 0 1.022810 0.498550 0.233148 10 1 0 1.524392 1.323643 -0.227871 11 6 0 1.741872 -0.503846 0.794145 12 1 0 2.811190 -0.470196 0.776065 13 1 0 1.240290 -1.328939 1.255163 14 6 0 -3.264869 -0.328570 -2.135299 15 1 0 -4.334187 -0.362218 -2.117217 16 1 0 -2.746268 -0.299269 -3.070764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 2.790944 3.067328 2.708485 2.845902 9 C 2.514809 2.732978 2.732978 1.540000 2.148263 10 H 3.109057 3.471114 2.968226 2.272510 2.483995 11 C 3.308098 3.091012 3.695370 2.509019 3.327561 12 H 4.234692 3.972429 4.458878 3.490808 4.210284 13 H 3.367700 2.952076 4.006796 2.691159 3.641061 14 C 2.509019 3.003658 2.640315 3.727598 3.815302 15 H 3.490808 3.959267 3.691218 4.569910 4.558767 16 H 2.691159 3.096368 2.432624 4.077159 4.203142 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.545589 1.070000 0.000000 9 C 2.148263 3.875582 4.204707 0.000000 10 H 3.067328 4.473243 4.909221 1.070000 0.000000 11 C 2.640315 4.661157 4.901356 1.355200 2.105120 12 H 3.691218 5.657834 5.954233 2.105120 2.425200 13 H 2.432624 4.525094 4.619769 2.105120 3.052261 14 C 4.075197 1.355200 2.105120 4.967682 5.413420 15 H 4.778395 2.105120 2.425200 5.912914 6.382374 16 H 4.619116 2.105120 3.052261 5.075263 5.380931 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.803432 6.739035 5.726468 0.000000 15 H 6.739034 7.709679 6.586524 1.070000 0.000000 16 H 5.926447 6.761113 5.972145 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.485301 -0.377345 0.002303 2 1 0 0.205435 -0.997553 -0.823480 3 1 0 0.580352 -0.977530 0.883009 4 6 0 -0.595332 0.696569 0.227118 5 1 0 -0.315466 1.316778 1.052901 6 1 0 -0.690383 1.296754 -0.653588 7 6 0 1.831928 0.305195 -0.301562 8 1 0 1.851154 1.256319 -0.791351 9 6 0 -1.941959 0.014029 0.530982 10 1 0 -2.210951 -0.212468 1.541548 11 6 0 -2.786302 -0.299738 -0.481540 12 1 0 -3.721946 -0.773968 -0.270414 13 1 0 -2.517310 -0.073241 -1.492106 14 6 0 2.992610 -0.298808 0.051376 15 1 0 3.928254 0.175425 -0.159749 16 1 0 2.973384 -1.249932 0.541166 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7926550 1.3899082 1.3739648 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 212.4955651512 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.38D-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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=4782336. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.325839313 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0086 ********************************************************************** 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 -- -10.12393 -10.12291 -10.11633 -10.11550 -10.10917 Alpha occ. eigenvalues -- -10.10791 -0.81073 -0.76705 -0.71099 -0.62876 Alpha occ. eigenvalues -- -0.56239 -0.55146 -0.48218 -0.45973 -0.44649 Alpha occ. eigenvalues -- -0.41137 -0.40082 -0.37586 -0.35816 -0.35042 Alpha occ. eigenvalues -- -0.32533 -0.25272 -0.24645 Alpha virt. eigenvalues -- 0.01694 0.02709 0.13471 0.14607 0.15145 Alpha virt. eigenvalues -- 0.16067 0.17493 0.19292 0.20594 0.21187 Alpha virt. eigenvalues -- 0.22410 0.23722 0.27663 0.31298 0.33066 Alpha virt. eigenvalues -- 0.38841 0.39335 0.65135 0.67627 0.70840 Alpha virt. eigenvalues -- 0.71355 0.72860 0.74089 0.76392 0.76871 Alpha virt. eigenvalues -- 0.80246 0.82076 0.83268 0.83999 0.87012 Alpha virt. eigenvalues -- 0.91090 0.94100 1.01267 1.02004 1.04622 Alpha virt. eigenvalues -- 1.07383 1.08822 1.09634 1.11485 1.12317 Alpha virt. eigenvalues -- 1.16162 1.19515 1.36505 1.39330 1.42727 Alpha virt. eigenvalues -- 1.48757 1.51930 1.72247 1.84593 1.95938 Alpha virt. eigenvalues -- 2.27111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.416798 0.367462 0.374859 0.251801 -0.045008 -0.045218 2 H 0.367462 0.523518 -0.026789 -0.044823 0.004165 -0.002878 3 H 0.374859 -0.026789 0.522985 -0.043276 -0.002743 0.003889 4 C 0.251801 -0.044823 -0.043276 5.406302 0.368264 0.377567 5 H -0.045008 0.004165 -0.002743 0.368264 0.532264 -0.028908 6 H -0.045218 -0.002878 0.003889 0.377567 -0.028908 0.526976 7 C 0.287937 -0.043394 -0.041868 -0.063479 0.000259 -0.001523 8 H -0.043295 0.001244 0.002696 -0.002175 0.000529 0.003172 9 C -0.077754 -0.001534 0.000471 0.305998 -0.036776 -0.040952 10 H 0.001076 0.000008 0.000998 -0.039289 -0.002273 0.002581 11 C -0.001422 0.003483 0.000175 -0.081820 0.003338 -0.003583 12 H -0.000052 -0.000051 -0.000001 0.003632 -0.000093 0.000039 13 H 0.000465 0.000638 0.000025 -0.006350 0.000099 0.003772 14 C -0.074923 -0.001594 -0.002865 0.003038 0.000281 0.000078 15 H 0.003698 -0.000086 0.000058 -0.000102 -0.000006 0.000002 16 H -0.005975 0.000417 0.003742 0.000070 0.000012 0.000005 7 8 9 10 11 12 1 C 0.287937 -0.043295 -0.077754 0.001076 -0.001422 -0.000052 2 H -0.043394 0.001244 -0.001534 0.000008 0.003483 -0.000051 3 H -0.041868 0.002696 0.000471 0.000998 0.000175 -0.000001 4 C -0.063479 -0.002175 0.305998 -0.039289 -0.081820 0.003632 5 H 0.000259 0.000529 -0.036776 -0.002273 0.003338 -0.000093 6 H -0.001523 0.003172 -0.040952 0.002581 -0.003583 0.000039 7 C 5.177742 0.387311 0.004689 -0.000042 0.000005 0.000001 8 H 0.387311 0.513286 0.000047 0.000001 -0.000001 0.000000 9 C 0.004689 0.000047 5.173697 0.388630 0.548843 -0.045509 10 H -0.000042 0.000001 0.388630 0.509550 -0.045697 -0.003943 11 C 0.000005 -0.000001 0.548843 -0.045697 5.186100 0.380357 12 H 0.000001 0.000000 -0.045509 -0.003943 0.380357 0.509155 13 H -0.000024 0.000001 -0.052063 0.003379 0.386551 -0.027997 14 C 0.554600 -0.045257 -0.000103 0.000001 -0.000001 0.000000 15 H -0.045955 -0.003898 0.000001 0.000000 0.000000 0.000000 16 H -0.051242 0.003396 -0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000465 -0.074923 0.003698 -0.005975 2 H 0.000638 -0.001594 -0.000086 0.000417 3 H 0.000025 -0.002865 0.000058 0.003742 4 C -0.006350 0.003038 -0.000102 0.000070 5 H 0.000099 0.000281 -0.000006 0.000012 6 H 0.003772 0.000078 0.000002 0.000005 7 C -0.000024 0.554600 -0.045955 -0.051242 8 H 0.000001 -0.045257 -0.003898 0.003396 9 C -0.052063 -0.000103 0.000001 -0.000001 10 H 0.003379 0.000001 0.000000 0.000000 11 C 0.386551 -0.000001 0.000000 0.000000 12 H -0.027997 0.000000 0.000000 0.000000 13 H 0.510407 0.000000 0.000000 0.000000 14 C 0.000000 5.183459 0.379350 0.386207 15 H 0.000000 0.379350 0.512415 -0.028152 16 H 0.000000 0.386207 -0.028152 0.510052 Mulliken charges: 1 1 C -0.410449 2 H 0.220215 3 H 0.207644 4 C -0.435357 5 H 0.206595 6 H 0.204982 7 C -0.165016 8 H 0.182943 9 C -0.167683 10 H 0.185021 11 C -0.376330 12 H 0.184463 13 H 0.181098 14 C -0.382272 15 H 0.182676 16 H 0.181469 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017410 4 C -0.023780 7 C 0.017928 9 C 0.017338 11 C -0.010768 14 C -0.018127 Electronic spatial extent (au): = 897.9492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0469 Y= 0.0459 Z= 0.0975 Tot= 0.1175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7068 YY= -38.6623 ZZ= -37.6479 XY= 1.1883 XZ= -0.1031 YZ= -1.5193 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3678 YY= -0.3233 ZZ= 0.6911 XY= 1.1883 XZ= -0.1031 YZ= -1.5193 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9591 YYY= 0.8847 ZZZ= 0.9684 XYY= 4.1649 XXY= -4.6990 XXZ= 0.5057 XZZ= -5.9281 YZZ= 0.2542 YYZ= 0.1076 XYZ= -2.4678 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -990.0261 YYYY= -106.2926 ZZZZ= -90.8409 XXXY= 28.2716 XXXZ= -2.3260 YYYX= -1.2996 YYYZ= -3.1156 ZZZX= 0.3430 ZZZY= -1.9406 XXYY= -192.9522 XXZZ= -191.5231 YYZZ= -31.9068 XXYZ= -10.1722 YYXZ= 0.4054 ZZXY= 0.7569 N-N= 2.124955651512D+02 E-N=-9.642468891886D+02 KE= 2.313249547729D+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 -0.030955718 0.008723439 0.021653037 2 1 0.008725559 -0.016360848 0.000129133 3 1 0.005117977 0.005953253 -0.015444657 4 6 0.032887255 -0.000753461 -0.016876716 5 1 -0.008689529 0.015928636 0.001304663 6 1 -0.005101816 -0.007755602 0.014716797 7 6 0.003268325 -0.000239061 -0.047625442 8 1 -0.002170051 -0.001216098 0.012339520 9 6 -0.003731025 -0.033021828 0.025515944 10 1 0.002249107 0.009829182 -0.006791510 11 6 -0.015114883 0.032503588 -0.018427059 12 1 0.010883261 -0.004687787 0.001290885 13 1 -0.001529472 -0.009644417 0.006693416 14 6 0.013555157 0.000776251 0.037856083 15 1 -0.010910091 -0.000787772 -0.004909408 16 1 0.001515944 0.000752525 -0.011424687 ------------------------------------------------------------------- Cartesian Forces: Max 0.047625442 RMS 0.016001154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020824195 RMS 0.007673710 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.25892765D-02 EMin= 2.36824096D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05741380 RMS(Int)= 0.00166649 Iteration 2 RMS(Cart)= 0.00200931 RMS(Int)= 0.00013878 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00013875 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01841 0.00000 0.04782 0.04782 2.06983 R2 2.02201 0.01708 0.00000 0.04438 0.04438 2.06639 R3 2.91018 0.01113 0.00000 0.03737 0.03737 2.94755 R4 2.91018 -0.00546 0.00000 -0.01832 -0.01832 2.89186 R5 2.02201 0.01802 0.00000 0.04681 0.04681 2.06882 R6 2.02201 0.01737 0.00000 0.04513 0.04513 2.06714 R7 2.91018 -0.00753 0.00000 -0.02528 -0.02528 2.88490 R8 2.02201 0.01188 0.00000 0.03086 0.03086 2.05286 R9 2.56096 -0.02060 0.00000 -0.03733 -0.03733 2.52362 R10 2.02201 0.01156 0.00000 0.03004 0.03004 2.05205 R11 2.56096 -0.02082 0.00000 -0.03773 -0.03773 2.52322 R12 2.02201 0.01071 0.00000 0.02782 0.02782 2.04983 R13 2.02201 0.01103 0.00000 0.02867 0.02867 2.05068 R14 2.02201 0.01085 0.00000 0.02818 0.02818 2.05019 R15 2.02201 0.01074 0.00000 0.02790 0.02790 2.04991 A1 1.91063 0.00042 0.00000 -0.01917 -0.01935 1.89129 A2 1.91063 -0.00405 0.00000 -0.01984 -0.02013 1.89050 A3 1.91063 -0.00140 0.00000 0.00297 0.00303 1.91366 A4 1.91063 -0.00112 0.00000 0.00173 0.00159 1.91223 A5 1.91063 -0.00392 0.00000 -0.01543 -0.01576 1.89487 A6 1.91063 0.01008 0.00000 0.04973 0.04955 1.96018 A7 1.91063 -0.00298 0.00000 -0.01571 -0.01591 1.89473 A8 1.91063 -0.00044 0.00000 0.00242 0.00235 1.91298 A9 1.91063 0.00633 0.00000 0.03197 0.03187 1.94250 A10 1.91063 0.00006 0.00000 -0.01522 -0.01529 1.89535 A11 1.91063 -0.00034 0.00000 0.00694 0.00700 1.91763 A12 1.91063 -0.00262 0.00000 -0.01040 -0.01054 1.90009 A13 2.09440 -0.01130 0.00000 -0.05472 -0.05472 2.03968 A14 2.09440 0.01437 0.00000 0.06177 0.06176 2.15616 A15 2.09440 -0.00307 0.00000 -0.00705 -0.00705 2.08734 A16 2.09440 -0.00951 0.00000 -0.04632 -0.04651 2.04789 A17 2.09440 0.01177 0.00000 0.05059 0.05040 2.14479 A18 2.09440 -0.00225 0.00000 -0.00427 -0.00447 2.08992 A19 2.09440 0.00410 0.00000 0.02374 0.02374 2.11814 A20 2.09440 0.00212 0.00000 0.01231 0.01231 2.10670 A21 2.09440 -0.00622 0.00000 -0.03605 -0.03605 2.05834 A22 2.09440 0.00401 0.00000 0.02326 0.02326 2.11765 A23 2.09440 0.00224 0.00000 0.01301 0.01301 2.10740 A24 2.09440 -0.00626 0.00000 -0.03626 -0.03626 2.05813 D1 3.14159 -0.00024 0.00000 0.00167 0.00171 -3.13988 D2 -1.04720 -0.00227 0.00000 -0.02510 -0.02501 -1.07221 D3 1.04720 -0.00187 0.00000 -0.01678 -0.01657 1.03063 D4 1.04720 0.00241 0.00000 0.03624 0.03623 1.08343 D5 3.14159 0.00039 0.00000 0.00946 0.00950 -3.13209 D6 -1.04720 0.00078 0.00000 0.01779 0.01795 -1.02925 D7 -1.04720 0.00173 0.00000 0.02362 0.02337 -1.02383 D8 1.04720 -0.00030 0.00000 -0.00316 -0.00336 1.04384 D9 3.14159 0.00010 0.00000 0.00517 0.00509 -3.13650 D10 1.57080 0.00019 0.00000 -0.04132 -0.04116 1.52963 D11 -1.57080 0.00031 0.00000 -0.03647 -0.03636 -1.60716 D12 -2.61799 -0.00255 0.00000 -0.07242 -0.07232 -2.69031 D13 0.52360 -0.00243 0.00000 -0.06757 -0.06752 0.45608 D14 -0.52360 -0.00015 0.00000 -0.04930 -0.04948 -0.57308 D15 2.61799 -0.00003 0.00000 -0.04445 -0.04468 2.57331 D16 1.57080 -0.00160 0.00000 -0.06067 -0.06037 1.51043 D17 -1.57080 -0.00068 0.00000 -0.02349 -0.02354 -1.59434 D18 -0.52360 -0.00162 0.00000 -0.06525 -0.06518 -0.58878 D19 2.61799 -0.00070 0.00000 -0.02807 -0.02835 2.58964 D20 -2.61799 0.00013 0.00000 -0.04449 -0.04434 -2.66233 D21 0.52360 0.00105 0.00000 -0.00732 -0.00751 0.51608 D22 -3.14159 -0.00051 0.00000 -0.01391 -0.01394 3.12765 D23 0.00000 -0.00053 0.00000 -0.01445 -0.01449 -0.01449 D24 0.00000 -0.00039 0.00000 -0.00905 -0.00902 -0.00902 D25 3.14159 -0.00041 0.00000 -0.00960 -0.00956 3.13203 D26 -3.14159 -0.00149 0.00000 -0.04463 -0.04488 3.09671 D27 0.00000 -0.00145 0.00000 -0.04384 -0.04409 -0.04409 D28 0.00000 -0.00057 0.00000 -0.00746 -0.00720 -0.00720 D29 -3.14159 -0.00054 0.00000 -0.00666 -0.00641 3.13518 Item Value Threshold Converged? Maximum Force 0.020824 0.000450 NO RMS Force 0.007674 0.000300 NO Maximum Displacement 0.207700 0.001800 NO RMS Displacement 0.056770 0.001200 NO Predicted change in Energy=-6.772043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048503 -0.291300 -1.002072 2 1 0 -0.650867 -1.311815 -1.013505 3 1 0 -0.700515 0.224095 -1.901505 4 6 0 -0.496802 0.435635 0.262878 5 1 0 -0.893365 1.455927 0.279179 6 1 0 -0.836535 -0.085073 1.162889 7 6 0 -2.577998 -0.334807 -1.026323 8 1 0 -3.082366 -0.405264 -0.066761 9 6 0 1.029385 0.472051 0.260029 10 1 0 1.507580 1.293935 -0.264385 11 6 0 1.778252 -0.473902 0.832058 12 1 0 2.861328 -0.444902 0.779801 13 1 0 1.316928 -1.298930 1.365073 14 6 0 -3.299515 -0.296222 -2.149415 15 1 0 -4.383195 -0.342168 -2.125625 16 1 0 -2.815567 -0.217065 -3.117010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095306 0.000000 3 H 1.093484 1.774832 0.000000 4 C 1.559778 2.169440 2.184217 0.000000 5 H 2.172205 3.064349 2.511968 1.094772 0.000000 6 H 2.185067 2.505207 3.082953 1.093881 1.777317 7 C 1.530306 2.160681 2.145520 2.566515 2.783712 8 H 2.241516 2.762308 3.071741 2.738780 2.894034 9 C 2.548180 2.761759 2.779616 1.526624 2.159941 10 H 3.096887 3.465545 2.949644 2.243264 2.467030 11 C 3.374599 3.163673 3.755510 2.515371 3.341774 12 H 4.299470 4.037698 4.508180 3.509928 4.238101 13 H 3.494847 3.087073 4.130401 2.741015 3.695104 14 C 2.526554 3.055660 2.662140 3.769611 3.841569 15 H 3.519252 4.013390 3.732696 4.627524 4.603819 16 H 2.756989 3.210784 2.479016 4.150461 4.245923 6 7 8 9 10 6 H 0.000000 7 C 2.808507 0.000000 8 H 2.580372 1.086329 0.000000 9 C 2.146439 3.913941 4.216986 0.000000 10 H 3.071425 4.463776 4.898360 1.085897 0.000000 11 C 2.664160 4.738127 4.943500 1.335233 2.097784 12 H 3.735027 5.732406 6.003810 2.113524 2.438547 13 H 2.480268 4.671055 4.711961 2.107172 3.068294 14 C 4.133063 1.335444 2.096780 5.013485 5.402786 15 H 4.843472 2.113588 2.436198 5.970789 6.390796 16 H 4.717152 2.107433 3.067673 5.163616 5.395385 11 12 13 14 15 11 C 0.000000 12 H 1.084724 0.000000 13 H 1.085171 1.859322 0.000000 14 C 5.891050 6.823371 5.888004 0.000000 15 H 6.835838 7.806099 6.752168 1.084915 0.000000 16 H 6.063355 6.889425 6.191689 1.084764 1.859019 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506171 -0.366929 -0.081330 2 1 0 0.212193 -0.841528 -1.023682 3 1 0 0.602637 -1.145049 0.680858 4 6 0 -0.615155 0.634658 0.333831 5 1 0 -0.324421 1.112781 1.274786 6 1 0 -0.718887 1.407940 -0.432883 7 6 0 1.863525 0.318814 -0.252159 8 1 0 1.854106 1.342193 -0.616463 9 6 0 -1.956378 -0.074225 0.504670 10 1 0 -2.167498 -0.514935 1.474400 11 6 0 -2.839821 -0.203374 -0.488152 12 1 0 -3.767919 -0.747768 -0.350691 13 1 0 -2.647456 0.235782 -1.461668 14 6 0 3.029183 -0.275133 0.015943 15 1 0 3.972168 0.241014 -0.130380 16 1 0 3.059933 -1.293300 0.388908 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3057910 1.3514498 1.3387754 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 211.1827931881 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2atB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996413 -0.084607 -0.001617 -0.000988 Ang= -9.71 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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=4782336. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.333178885 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0094 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 -0.008972677 0.002434139 0.004593587 2 1 0.001437624 -0.001180177 0.000157326 3 1 0.002493472 -0.000907850 -0.001677910 4 6 0.007748078 0.001707464 -0.004004334 5 1 -0.001212708 0.000666912 0.001316977 6 1 -0.002234358 -0.000912011 0.000687918 7 6 0.004330691 0.000861879 -0.006599724 8 1 0.000484937 -0.001425675 0.002268147 9 6 -0.004036985 -0.005793249 0.002849136 10 1 -0.000692298 0.001051549 -0.002026492 11 6 -0.002089234 0.005877701 -0.003160476 12 1 0.000291298 -0.001642985 0.001355952 13 1 0.001627532 -0.001589465 0.001111646 14 6 0.002506174 0.000723336 0.007175812 15 1 -0.000072565 -0.000134302 -0.001960555 16 1 -0.001608983 0.000262733 -0.002087010 ------------------------------------------------------------------- Cartesian Forces: Max 0.008972677 RMS 0.003139309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005636023 RMS 0.001637853 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.34D-03 DEPred=-6.77D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2619D-01 Trust test= 1.08D+00 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.01245 0.01254 Eigenvalues --- 0.02678 0.02681 0.02681 0.02705 0.04020 Eigenvalues --- 0.04133 0.05279 0.05359 0.08944 0.09122 Eigenvalues --- 0.12627 0.12784 0.14655 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20667 0.21994 Eigenvalues --- 0.22001 0.22674 0.27538 0.28519 0.29140 Eigenvalues --- 0.36976 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38733 Eigenvalues --- 0.53394 0.53972 RFO step: Lambda=-2.42677685D-03 EMin= 2.32831634D-03 Quartic linear search produced a step of 0.22396. Iteration 1 RMS(Cart)= 0.14486903 RMS(Int)= 0.00952330 Iteration 2 RMS(Cart)= 0.01293669 RMS(Int)= 0.00008474 Iteration 3 RMS(Cart)= 0.00008251 RMS(Int)= 0.00004594 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06983 0.00162 0.01071 -0.00136 0.00935 2.07918 R2 2.06639 0.00175 0.00994 -0.00047 0.00947 2.07586 R3 2.94755 -0.00202 0.00837 -0.01358 -0.00521 2.94234 R4 2.89186 -0.00564 -0.00410 -0.02102 -0.02512 2.86674 R5 2.06882 0.00108 0.01048 -0.00295 0.00753 2.07635 R6 2.06714 0.00170 0.01011 -0.00073 0.00938 2.07652 R7 2.88490 -0.00496 -0.00566 -0.01722 -0.02288 2.86202 R8 2.05286 0.00187 0.00691 0.00176 0.00867 2.06154 R9 2.52362 -0.00304 -0.00836 -0.00167 -0.01003 2.51360 R10 2.05205 0.00146 0.00673 0.00058 0.00731 2.05936 R11 2.52322 -0.00226 -0.00845 0.00013 -0.00832 2.51490 R12 2.04983 0.00018 0.00623 -0.00323 0.00300 2.05283 R13 2.05068 0.00107 0.00642 -0.00050 0.00592 2.05659 R14 2.05019 0.00003 0.00631 -0.00375 0.00256 2.05275 R15 2.04991 0.00117 0.00625 -0.00007 0.00618 2.05608 A1 1.89129 -0.00086 -0.00433 -0.01283 -0.01728 1.87401 A2 1.89050 0.00011 -0.00451 -0.00125 -0.00586 1.88464 A3 1.91366 0.00048 0.00068 0.00401 0.00472 1.91838 A4 1.91223 -0.00036 0.00036 -0.00348 -0.00325 1.90897 A5 1.89487 0.00143 -0.00353 0.02103 0.01741 1.91228 A6 1.96018 -0.00081 0.01110 -0.00795 0.00308 1.96326 A7 1.89473 0.00032 -0.00356 0.00097 -0.00266 1.89207 A8 1.91298 -0.00060 0.00053 -0.00812 -0.00765 1.90534 A9 1.94250 -0.00107 0.00714 -0.00788 -0.00075 1.94175 A10 1.89535 -0.00069 -0.00342 -0.00922 -0.01276 1.88259 A11 1.91763 0.00051 0.00157 0.00490 0.00648 1.92411 A12 1.90009 0.00153 -0.00236 0.01909 0.01670 1.91680 A13 2.03968 -0.00309 -0.01226 -0.01216 -0.02443 2.01524 A14 2.15616 0.00314 0.01383 0.00841 0.02223 2.17839 A15 2.08734 -0.00005 -0.00158 0.00371 0.00211 2.08945 A16 2.04789 -0.00330 -0.01042 -0.01438 -0.02484 2.02305 A17 2.14479 0.00351 0.01129 0.01203 0.02327 2.16806 A18 2.08992 -0.00021 -0.00100 0.00260 0.00155 2.09148 A19 2.11814 0.00134 0.00532 0.00658 0.01187 2.13001 A20 2.10670 0.00169 0.00276 0.01075 0.01347 2.12018 A21 2.05834 -0.00302 -0.00807 -0.01731 -0.02542 2.03292 A22 2.11765 0.00106 0.00521 0.00456 0.00977 2.12742 A23 2.10740 0.00190 0.00291 0.01224 0.01515 2.12255 A24 2.05813 -0.00296 -0.00812 -0.01679 -0.02491 2.03322 D1 -3.13988 -0.00001 0.00038 0.00843 0.00883 -3.13105 D2 -1.07221 -0.00101 -0.00560 -0.00680 -0.01233 -1.08455 D3 1.03063 -0.00019 -0.00371 0.00664 0.00300 1.03363 D4 1.08343 0.00116 0.00811 0.02653 0.03460 1.11802 D5 -3.13209 0.00016 0.00213 0.01130 0.01343 -3.11866 D6 -1.02925 0.00099 0.00402 0.02474 0.02877 -1.00048 D7 -1.02383 0.00014 0.00523 0.00755 0.01271 -1.01112 D8 1.04384 -0.00086 -0.00075 -0.00768 -0.00845 1.03538 D9 -3.13650 -0.00003 0.00114 0.00576 0.00688 -3.12962 D10 1.52963 -0.00094 -0.00922 -0.19649 -0.20565 1.32399 D11 -1.60716 -0.00080 -0.00814 -0.18648 -0.19462 -1.80178 D12 -2.69031 -0.00087 -0.01620 -0.19736 -0.21354 -2.90386 D13 0.45608 -0.00073 -0.01512 -0.18734 -0.20252 0.25356 D14 -0.57308 -0.00087 -0.01108 -0.19245 -0.20351 -0.77659 D15 2.57331 -0.00074 -0.01001 -0.18243 -0.19248 2.38083 D16 1.51043 -0.00047 -0.01352 -0.14350 -0.15697 1.35346 D17 -1.59434 -0.00050 -0.00527 -0.15129 -0.15658 -1.75092 D18 -0.58878 -0.00051 -0.01460 -0.14287 -0.15744 -0.74622 D19 2.58964 -0.00054 -0.00635 -0.15066 -0.15706 2.43259 D20 -2.66233 -0.00089 -0.00993 -0.14601 -0.15592 -2.81825 D21 0.51608 -0.00092 -0.00168 -0.15380 -0.15553 0.36055 D22 3.12765 -0.00029 -0.00312 -0.01215 -0.01532 3.11233 D23 -0.01449 -0.00026 -0.00324 -0.01094 -0.01424 -0.02873 D24 -0.00902 -0.00014 -0.00202 -0.00183 -0.00380 -0.01281 D25 3.13203 -0.00012 -0.00214 -0.00062 -0.00271 3.12932 D26 3.09671 0.00023 -0.01005 0.01819 0.00809 3.10480 D27 -0.04409 -0.00013 -0.00987 0.00325 -0.00668 -0.05076 D28 -0.00720 0.00026 -0.00161 0.01056 0.00900 0.00179 D29 3.13518 -0.00010 -0.00144 -0.00439 -0.00577 3.12941 Item Value Threshold Converged? Maximum Force 0.005636 0.000450 NO RMS Force 0.001638 0.000300 NO Maximum Displacement 0.586960 0.001800 NO RMS Displacement 0.146558 0.001200 NO Predicted change in Energy=-1.747129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051330 -0.359520 -1.026405 2 1 0 -0.648590 -1.383395 -1.019881 3 1 0 -0.682851 0.132086 -1.937031 4 6 0 -0.494725 0.383921 0.223316 5 1 0 -0.901506 1.404586 0.229582 6 1 0 -0.846123 -0.124582 1.131833 7 6 0 -2.567605 -0.400802 -1.049402 8 1 0 -3.044376 -0.653724 -0.101340 9 6 0 1.019218 0.423243 0.209660 10 1 0 1.470545 1.156766 -0.458052 11 6 0 1.795549 -0.394081 0.917049 12 1 0 2.879439 -0.356727 0.854902 13 1 0 1.373728 -1.128815 1.600156 14 6 0 -3.317268 -0.171969 -2.124068 15 1 0 -4.400938 -0.240334 -2.093007 16 1 0 -2.874921 0.093540 -3.082008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100255 0.000000 3 H 1.098497 1.771728 0.000000 4 C 1.557022 2.166245 2.183097 0.000000 5 H 2.170719 3.065609 2.522158 1.098757 0.000000 6 H 2.180664 2.500700 3.083904 1.098845 1.776367 7 C 1.517012 2.156149 2.150385 2.555863 2.769678 8 H 2.216875 2.667569 3.092582 2.771792 2.989656 9 C 2.535299 2.749053 2.755012 1.514515 2.156991 10 H 2.996999 3.355413 2.806146 2.218972 2.482112 11 C 3.447162 3.271736 3.816424 2.516328 3.313898 12 H 4.357782 4.125027 4.552333 3.511758 4.217676 13 H 3.656712 3.319514 4.281481 2.770411 3.670597 14 C 2.524780 3.131872 2.658493 3.712947 3.723050 15 H 3.517346 4.066731 3.739947 4.584054 4.510677 16 H 2.785005 3.374945 2.473384 4.083481 4.071834 6 7 8 9 10 6 H 0.000000 7 C 2.792416 0.000000 8 H 2.575465 1.090918 0.000000 9 C 2.151747 3.889677 4.215373 0.000000 10 H 3.088129 4.368337 4.877461 1.089767 0.000000 11 C 2.664056 4.785822 4.952717 1.330830 2.098013 12 H 3.743047 5.770495 6.007844 2.117809 2.449386 13 H 2.481038 4.804609 4.758197 2.113774 3.077251 14 C 4.087749 1.330137 2.097138 4.960410 5.240639 15 H 4.801011 2.115649 2.444973 5.926272 6.252941 16 H 4.681886 2.114309 3.077580 5.109608 5.186392 11 12 13 14 15 11 C 0.000000 12 H 1.086312 0.000000 13 H 1.088302 1.848969 0.000000 14 C 5.953035 6.878050 6.065545 0.000000 15 H 6.890612 7.855419 6.911991 1.086269 0.000000 16 H 6.167943 6.986749 6.439552 1.088032 1.848870 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520857 -0.245364 -0.347951 2 1 0 0.204965 -0.079680 -1.388778 3 1 0 0.613965 -1.330156 -0.202165 4 6 0 -0.594835 0.307597 0.586811 5 1 0 -0.281392 0.155430 1.628860 6 1 0 -0.701248 1.388673 0.421254 7 6 0 1.863531 0.417143 -0.103747 8 1 0 1.838057 1.502183 0.006444 9 6 0 -1.917845 -0.383840 0.331239 10 1 0 -2.023224 -1.382111 0.755434 11 6 0 -2.905006 0.134272 -0.395521 12 1 0 -3.827502 -0.407513 -0.584055 13 1 0 -2.832828 1.132795 -0.822306 14 6 0 3.026336 -0.225270 -0.037004 15 1 0 3.964742 0.300692 0.113785 16 1 0 3.086234 -1.307540 -0.131438 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2447004 1.3417284 1.3330076 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 211.4145628057 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2atB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.953165 -0.302425 -0.003843 -0.001268 Ang= -35.21 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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=4782336. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.335198729 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0094 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 -0.001223977 0.000545141 -0.001920722 2 1 -0.000511168 0.000777240 0.000633193 3 1 -0.000096946 -0.001167126 0.000385920 4 6 0.000165240 0.001266817 0.001186596 5 1 0.000400592 -0.000831010 0.000536494 6 1 0.000225958 0.000236702 -0.001099212 7 6 0.002792316 -0.001132962 0.002000756 8 1 0.000340879 -0.000851654 -0.000775545 9 6 -0.001680121 0.000738658 -0.000602802 10 1 -0.000287939 -0.000905540 -0.000452179 11 6 0.001204465 -0.000355082 0.001730873 12 1 -0.000691349 -0.000111717 0.000093916 13 1 0.000455712 0.000354835 -0.000731543 14 6 -0.001272070 0.001493227 -0.001532071 15 1 0.000620809 0.000420036 -0.000091865 16 1 -0.000442401 -0.000477566 0.000638193 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792316 RMS 0.000986035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002027829 RMS 0.000579803 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.02D-03 DEPred=-1.75D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.35D-01 DXNew= 8.4853D-01 1.9046D+00 Trust test= 1.16D+00 RLast= 6.35D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00237 0.00238 0.01268 0.01278 Eigenvalues --- 0.02681 0.02682 0.02703 0.02736 0.03946 Eigenvalues --- 0.04106 0.05360 0.05365 0.08976 0.09216 Eigenvalues --- 0.12654 0.12831 0.15084 0.15994 0.15999 Eigenvalues --- 0.16000 0.16002 0.16043 0.20477 0.21988 Eigenvalues --- 0.22024 0.22622 0.27061 0.28544 0.29748 Eigenvalues --- 0.37179 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37326 0.39543 Eigenvalues --- 0.53964 0.54846 RFO step: Lambda=-8.66228644D-04 EMin= 1.53421028D-03 Quartic linear search produced a step of 0.65585. Iteration 1 RMS(Cart)= 0.15653356 RMS(Int)= 0.02473988 Iteration 2 RMS(Cart)= 0.04146617 RMS(Int)= 0.00076455 Iteration 3 RMS(Cart)= 0.00114726 RMS(Int)= 0.00002815 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00002814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07918 -0.00091 0.00613 -0.00550 0.00063 2.07981 R2 2.07586 -0.00087 0.00621 -0.00558 0.00063 2.07649 R3 2.94234 0.00064 -0.00342 0.00757 0.00416 2.94650 R4 2.86674 -0.00203 -0.01648 -0.00048 -0.01695 2.84978 R5 2.07635 -0.00092 0.00494 -0.00479 0.00015 2.07650 R6 2.07652 -0.00109 0.00615 -0.00638 -0.00023 2.07629 R7 2.86202 -0.00101 -0.01501 0.00359 -0.01142 2.85060 R8 2.06154 -0.00063 0.00569 -0.00489 0.00080 2.06234 R9 2.51360 0.00166 -0.00658 0.00731 0.00073 2.51433 R10 2.05936 -0.00045 0.00480 -0.00362 0.00118 2.06054 R11 2.51490 0.00122 -0.00546 0.00529 -0.00016 2.51474 R12 2.05283 -0.00070 0.00197 -0.00281 -0.00084 2.05199 R13 2.05659 -0.00087 0.00388 -0.00478 -0.00090 2.05570 R14 2.05275 -0.00065 0.00168 -0.00239 -0.00072 2.05203 R15 2.05608 -0.00086 0.00405 -0.00486 -0.00081 2.05527 A1 1.87401 -0.00017 -0.01133 0.00626 -0.00511 1.86890 A2 1.88464 0.00031 -0.00384 0.00223 -0.00164 1.88300 A3 1.91838 0.00005 0.00310 -0.00484 -0.00174 1.91664 A4 1.90897 0.00027 -0.00213 0.00526 0.00305 1.91203 A5 1.91228 0.00040 0.01142 -0.00350 0.00791 1.92019 A6 1.96326 -0.00084 0.00202 -0.00476 -0.00277 1.96050 A7 1.89207 0.00010 -0.00175 0.00054 -0.00122 1.89084 A8 1.90534 0.00004 -0.00501 0.00494 -0.00011 1.90523 A9 1.94175 -0.00012 -0.00049 0.00155 0.00105 1.94280 A10 1.88259 -0.00009 -0.00837 0.00315 -0.00528 1.87731 A11 1.92411 -0.00007 0.00425 -0.00445 -0.00021 1.92391 A12 1.91680 0.00014 0.01096 -0.00550 0.00545 1.92225 A13 2.01524 -0.00015 -0.01602 0.00712 -0.00899 2.00625 A14 2.17839 0.00022 0.01458 -0.00522 0.00927 2.18765 A15 2.08945 -0.00007 0.00138 -0.00148 -0.00019 2.08926 A16 2.02305 -0.00046 -0.01629 0.00517 -0.01113 2.01192 A17 2.16806 0.00067 0.01526 -0.00327 0.01198 2.18004 A18 2.09148 -0.00022 0.00102 -0.00222 -0.00122 2.09026 A19 2.13001 0.00005 0.00778 -0.00358 0.00416 2.13417 A20 2.12018 0.00012 0.00884 -0.00420 0.00459 2.12477 A21 2.03292 -0.00016 -0.01667 0.00803 -0.00868 2.02424 A22 2.12742 0.00014 0.00640 -0.00180 0.00460 2.13202 A23 2.12255 0.00005 0.00994 -0.00563 0.00430 2.12685 A24 2.03322 -0.00019 -0.01634 0.00744 -0.00891 2.02431 D1 -3.13105 0.00011 0.00579 -0.00111 0.00468 -3.12636 D2 -1.08455 0.00008 -0.00809 0.00569 -0.00236 -1.08690 D3 1.03363 0.00020 0.00197 0.00310 0.00508 1.03872 D4 1.11802 -0.00001 0.02269 -0.01262 0.01004 1.12806 D5 -3.11866 -0.00004 0.00881 -0.00582 0.00299 -3.11567 D6 -1.00048 0.00009 0.01887 -0.00841 0.01044 -0.99004 D7 -1.01112 -0.00015 0.00834 -0.00868 -0.00035 -1.01147 D8 1.03538 -0.00018 -0.00554 -0.00188 -0.00740 1.02799 D9 -3.12962 -0.00005 0.00451 -0.00447 0.00005 -3.12958 D10 1.32399 -0.00059 -0.13487 -0.12627 -0.26113 1.06285 D11 -1.80178 -0.00082 -0.12764 -0.15742 -0.28505 -2.08683 D12 -2.90386 -0.00053 -0.14005 -0.12360 -0.26369 3.11564 D13 0.25356 -0.00076 -0.13282 -0.15476 -0.28761 -0.03404 D14 -0.77659 -0.00047 -0.13347 -0.12259 -0.25604 -1.03263 D15 2.38083 -0.00070 -0.12624 -0.15374 -0.27996 2.10087 D16 1.35346 -0.00050 -0.10295 -0.09228 -0.19523 1.15823 D17 -1.75092 -0.00045 -0.10269 -0.08233 -0.18505 -1.93597 D18 -0.74622 -0.00050 -0.10326 -0.09101 -0.19425 -0.94047 D19 2.43259 -0.00045 -0.10301 -0.08106 -0.18406 2.24852 D20 -2.81825 -0.00043 -0.10226 -0.08875 -0.19100 -3.00925 D21 0.36055 -0.00039 -0.10201 -0.07880 -0.18081 0.17974 D22 3.11233 0.00043 -0.01005 0.03677 0.02672 3.13905 D23 -0.02873 0.00036 -0.00934 0.03262 0.02328 -0.00544 D24 -0.01281 0.00019 -0.00249 0.00431 0.00182 -0.01099 D25 3.12932 0.00012 -0.00178 0.00016 -0.00162 3.12770 D26 3.10480 -0.00004 0.00531 -0.01256 -0.00727 3.09753 D27 -0.05076 0.00023 -0.00438 0.01001 0.00561 -0.04515 D28 0.00179 0.00001 0.00590 -0.00239 0.00352 0.00531 D29 3.12941 0.00029 -0.00379 0.02018 0.01640 -3.13737 Item Value Threshold Converged? Maximum Force 0.002028 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.709333 0.001800 NO RMS Displacement 0.187735 0.001200 NO Predicted change in Energy=-1.138950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047326 -0.456012 -1.068805 2 1 0 -0.641613 -1.478537 -1.035134 3 1 0 -0.673248 0.009407 -1.991234 4 6 0 -0.496433 0.318754 0.167086 5 1 0 -0.909747 1.336741 0.149305 6 1 0 -0.852504 -0.167622 1.085698 7 6 0 -2.554448 -0.504438 -1.089459 8 1 0 -3.011846 -0.976611 -0.218329 9 6 0 1.011210 0.367593 0.156203 10 1 0 1.452379 0.947374 -0.655075 11 6 0 1.800139 -0.274421 1.014275 12 1 0 2.883137 -0.241206 0.942731 13 1 0 1.394521 -0.865100 1.832774 14 6 0 -3.326889 -0.019705 -2.058308 15 1 0 -4.410174 -0.084927 -2.020939 16 1 0 -2.908910 0.468903 -2.935483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100588 0.000000 3 H 1.098829 1.768928 0.000000 4 C 1.559222 2.167179 2.187534 0.000000 5 H 2.171793 3.066037 2.529754 1.098837 0.000000 6 H 2.182431 2.502179 3.087229 1.098725 1.772912 7 C 1.508041 2.147267 2.148522 2.547936 2.762159 8 H 2.203105 2.556776 3.095879 2.855489 3.147312 9 C 2.533089 2.749419 2.752668 1.508473 2.151597 10 H 2.896410 3.227118 2.680185 2.206577 2.525524 11 C 3.532740 3.407657 3.902728 2.518696 3.269174 12 H 4.420516 4.226914 4.617233 3.512360 4.183947 13 H 3.814332 3.570300 4.434352 2.784194 3.604417 14 C 2.523071 3.222698 2.654648 3.616409 3.543456 15 H 3.514685 4.137150 3.738234 4.501975 4.357074 16 H 2.793824 3.541819 2.470005 3.933005 3.776998 6 7 8 9 10 6 H 0.000000 7 C 2.782331 0.000000 8 H 2.649095 1.091343 0.000000 9 C 2.150313 3.876342 4.258185 0.000000 10 H 3.096126 4.283819 4.880755 1.090389 0.000000 11 C 2.655753 4.841594 5.016731 1.330744 2.097725 12 H 3.739100 5.810888 6.053074 2.119758 2.452096 13 H 2.468546 4.925838 4.861639 2.115975 3.078604 14 C 4.003652 1.330526 2.097724 4.886017 5.074023 15 H 4.723881 2.118340 2.449454 5.859704 6.107435 16 H 4.561126 2.116800 3.079454 4.993609 4.944698 11 12 13 14 15 11 C 0.000000 12 H 1.085866 0.000000 13 H 1.087828 1.843203 0.000000 14 C 5.982647 6.900704 6.176320 0.000000 15 H 6.914942 7.874018 7.011010 1.085890 0.000000 16 H 6.190982 7.006612 6.560134 1.087603 1.843072 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539184 -0.175350 -0.480357 2 1 0 0.203411 0.168452 -1.470484 3 1 0 0.637966 -1.268382 -0.534654 4 6 0 -0.564436 0.197988 0.555894 5 1 0 -0.229473 -0.128157 1.550314 6 1 0 -0.676429 1.290586 0.585628 7 6 0 1.871679 0.447534 -0.147703 8 1 0 1.870795 1.537774 -0.098663 9 6 0 -1.882256 -0.449923 0.210857 10 1 0 -1.899679 -1.537674 0.284633 11 6 0 -2.963201 0.200909 -0.212056 12 1 0 -3.879172 -0.313375 -0.487039 13 1 0 -2.980020 1.284915 -0.301588 14 6 0 2.996908 -0.222166 0.088224 15 1 0 3.930669 0.280688 0.321431 16 1 0 3.034665 -1.308780 0.061271 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7528382 1.3448902 1.3280081 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 211.5775160885 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2atB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996949 -0.078011 -0.002152 -0.001361 Ang= -8.95 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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=4782336. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.336188446 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0093 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 0.002505818 -0.001138055 -0.003107276 2 1 -0.000472408 0.000979455 0.000535530 3 1 -0.000614022 0.000206167 0.000999165 4 6 -0.002284345 0.000912929 0.002008022 5 1 0.000160459 -0.000454219 -0.000291474 6 1 0.000644584 0.000263889 -0.000814399 7 6 -0.000754484 -0.001272585 0.002791712 8 1 -0.000226109 0.000057509 -0.001051679 9 6 0.000682163 -0.000138617 -0.001838754 10 1 0.000124506 -0.000214386 0.000468162 11 6 0.001079174 -0.001196243 0.001849880 12 1 -0.000377608 0.000811225 -0.000271621 13 1 -0.000392870 0.000333846 -0.000692423 14 6 -0.000988743 0.001725292 -0.001641904 15 1 0.000373855 -0.000100111 0.000651324 16 1 0.000540031 -0.000776097 0.000405733 ------------------------------------------------------------------- Cartesian Forces: Max 0.003107276 RMS 0.001144506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001400006 RMS 0.000542718 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= -9.90D-04 DEPred=-1.14D-03 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 8.14D-01 DXNew= 1.4270D+00 2.4409D+00 Trust test= 8.69D-01 RLast= 8.14D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00187 0.00237 0.00240 0.01270 0.01313 Eigenvalues --- 0.02681 0.02689 0.02692 0.02743 0.03975 Eigenvalues --- 0.04086 0.05361 0.05414 0.08987 0.09212 Eigenvalues --- 0.12679 0.12836 0.15620 0.15995 0.16000 Eigenvalues --- 0.16000 0.16012 0.16058 0.20717 0.21981 Eigenvalues --- 0.22090 0.22618 0.27338 0.28534 0.29763 Eigenvalues --- 0.37185 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37299 0.38951 Eigenvalues --- 0.53966 0.54438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.22146473D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15532 -0.15532 Iteration 1 RMS(Cart)= 0.06198687 RMS(Int)= 0.00146940 Iteration 2 RMS(Cart)= 0.00223980 RMS(Int)= 0.00003266 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00003262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07981 -0.00107 0.00010 -0.00275 -0.00265 2.07716 R2 2.07649 -0.00096 0.00010 -0.00245 -0.00235 2.07414 R3 2.94650 0.00035 0.00065 0.00125 0.00189 2.94840 R4 2.84978 0.00106 -0.00263 0.00537 0.00273 2.85252 R5 2.07650 -0.00048 0.00002 -0.00091 -0.00088 2.07562 R6 2.07629 -0.00101 -0.00004 -0.00250 -0.00253 2.07376 R7 2.85060 0.00111 -0.00177 0.00498 0.00321 2.85381 R8 2.06234 -0.00077 0.00012 -0.00201 -0.00189 2.06045 R9 2.51433 0.00078 0.00011 0.00108 0.00119 2.51552 R10 2.06054 -0.00041 0.00018 -0.00097 -0.00079 2.05975 R11 2.51474 0.00078 -0.00003 0.00120 0.00118 2.51592 R12 2.05199 -0.00033 -0.00013 -0.00063 -0.00076 2.05123 R13 2.05570 -0.00056 -0.00014 -0.00124 -0.00138 2.05431 R14 2.05203 -0.00034 -0.00011 -0.00068 -0.00079 2.05125 R15 2.05527 -0.00047 -0.00013 -0.00099 -0.00111 2.05416 A1 1.86890 0.00024 -0.00079 0.00858 0.00778 1.87668 A2 1.88300 0.00023 -0.00025 0.00122 0.00097 1.88397 A3 1.91664 0.00042 -0.00027 0.00381 0.00353 1.92017 A4 1.91203 0.00003 0.00047 -0.00382 -0.00337 1.90865 A5 1.92019 0.00033 0.00123 -0.00147 -0.00028 1.91991 A6 1.96050 -0.00118 -0.00043 -0.00748 -0.00793 1.95257 A7 1.89084 -0.00035 -0.00019 -0.00308 -0.00327 1.88757 A8 1.90523 0.00016 -0.00002 0.00161 0.00159 1.90682 A9 1.94280 0.00020 0.00016 0.00074 0.00090 1.94371 A10 1.87731 0.00020 -0.00082 0.00303 0.00221 1.87952 A11 1.92391 0.00012 -0.00003 0.00125 0.00122 1.92512 A12 1.92225 -0.00033 0.00085 -0.00343 -0.00259 1.91966 A13 2.00625 0.00134 -0.00140 0.00810 0.00667 2.01292 A14 2.18765 -0.00140 0.00144 -0.00721 -0.00580 2.18185 A15 2.08926 0.00006 -0.00003 -0.00093 -0.00098 2.08827 A16 2.01192 0.00054 -0.00173 0.00404 0.00217 2.01410 A17 2.18004 -0.00040 0.00186 -0.00205 -0.00033 2.17971 A18 2.09026 -0.00013 -0.00019 -0.00066 -0.00099 2.08927 A19 2.13417 -0.00055 0.00065 -0.00385 -0.00323 2.13094 A20 2.12477 -0.00039 0.00071 -0.00287 -0.00218 2.12259 A21 2.02424 0.00094 -0.00135 0.00671 0.00534 2.02958 A22 2.13202 -0.00036 0.00071 -0.00258 -0.00188 2.13013 A23 2.12685 -0.00060 0.00067 -0.00431 -0.00366 2.12319 A24 2.02431 0.00096 -0.00138 0.00692 0.00552 2.02983 D1 -3.12636 0.00010 0.00073 -0.01359 -0.01286 -3.13922 D2 -1.08690 0.00023 -0.00037 -0.01082 -0.01119 -1.09809 D3 1.03872 0.00006 0.00079 -0.01357 -0.01278 1.02594 D4 1.12806 -0.00033 0.00156 -0.02241 -0.02084 1.10722 D5 -3.11567 -0.00020 0.00046 -0.01964 -0.01917 -3.13484 D6 -0.99004 -0.00037 0.00162 -0.02239 -0.02076 -1.01080 D7 -1.01147 0.00003 -0.00005 -0.01269 -0.01275 -1.02422 D8 1.02799 0.00016 -0.00115 -0.00992 -0.01108 1.01691 D9 -3.12958 -0.00001 0.00001 -0.01267 -0.01267 3.14094 D10 1.06285 -0.00039 -0.04056 -0.03918 -0.07975 0.98311 D11 -2.08683 -0.00050 -0.04428 -0.04536 -0.08964 -2.17648 D12 3.11564 0.00035 -0.04096 -0.02731 -0.06826 3.04738 D13 -0.03404 0.00024 -0.04467 -0.03348 -0.07816 -0.11220 D14 -1.03263 -0.00019 -0.03977 -0.03843 -0.07819 -1.11082 D15 2.10087 -0.00030 -0.04348 -0.04461 -0.08809 2.01278 D16 1.15823 -0.00001 -0.03032 -0.00857 -0.03888 1.11935 D17 -1.93597 -0.00039 -0.02874 -0.04160 -0.07035 -2.00632 D18 -0.94047 0.00021 -0.03017 -0.00601 -0.03617 -0.97663 D19 2.24852 -0.00016 -0.02859 -0.03903 -0.06764 2.18088 D20 -3.00925 0.00010 -0.02967 -0.00838 -0.03803 -3.04728 D21 0.17974 -0.00027 -0.02808 -0.04141 -0.06950 0.11024 D22 3.13905 0.00024 0.00415 0.00890 0.01305 -3.13109 D23 -0.00544 0.00050 0.00362 0.02053 0.02414 0.01870 D24 -0.01099 0.00013 0.00028 0.00250 0.00279 -0.00821 D25 3.12770 0.00039 -0.00025 0.01413 0.01388 3.14158 D26 3.09753 0.00062 -0.00113 0.03460 0.03346 3.13099 D27 -0.04515 0.00033 0.00087 0.02038 0.02123 -0.02392 D28 0.00531 0.00022 0.00055 0.00008 0.00065 0.00596 D29 -3.13737 -0.00008 0.00255 -0.01414 -0.01158 3.13424 Item Value Threshold Converged? Maximum Force 0.001400 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.187559 0.001800 NO RMS Displacement 0.062069 0.001200 NO Predicted change in Energy=-1.265744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043878 -0.487689 -1.094409 2 1 0 -0.633548 -1.506797 -1.058917 3 1 0 -0.679592 -0.016633 -2.016416 4 6 0 -0.494208 0.295008 0.138290 5 1 0 -0.904232 1.313508 0.107485 6 1 0 -0.853757 -0.181461 1.059136 7 6 0 -2.552507 -0.538048 -1.101529 8 1 0 -3.005383 -1.072787 -0.266179 9 6 0 1.015358 0.337553 0.134532 10 1 0 1.465800 0.876248 -0.699102 11 6 0 1.795684 -0.238499 1.046561 12 1 0 2.878674 -0.187179 0.994265 13 1 0 1.379617 -0.777561 1.893955 14 6 0 -3.331204 0.027411 -2.021238 15 1 0 -4.414072 -0.031037 -1.973985 16 1 0 -2.914507 0.568155 -2.867145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099186 0.000000 3 H 1.097586 1.771867 0.000000 4 C 1.560224 2.167768 2.185004 0.000000 5 H 2.169876 3.063965 2.516086 1.098368 0.000000 6 H 2.183501 2.508217 3.084885 1.097385 1.772885 7 C 1.509486 2.150045 2.148651 2.543173 2.758040 8 H 2.208123 2.538188 3.096464 2.887985 3.201385 9 C 2.536094 2.746787 2.761319 1.510170 2.153613 10 H 2.883587 3.196190 2.671191 2.209230 2.541423 11 C 3.564963 3.455834 3.944368 2.520553 3.252712 12 H 4.454130 4.276991 4.664177 3.513051 4.165192 13 H 3.858454 3.647474 4.484457 2.782801 3.574915 14 C 2.521151 3.249185 2.651982 3.575433 3.475011 15 H 3.512890 4.160237 3.734748 4.464677 4.296428 16 H 2.785077 3.574617 2.461820 3.868475 3.666767 6 7 8 9 10 6 H 0.000000 7 C 2.771530 0.000000 8 H 2.679630 1.090345 0.000000 9 C 2.148920 3.876104 4.279718 0.000000 10 H 3.096852 4.278898 4.896696 1.089970 0.000000 11 C 2.650084 4.859093 5.046738 1.331368 2.097337 12 H 3.732999 5.832082 6.082363 2.118119 2.448383 13 H 2.457685 4.948928 4.897097 2.114647 3.076760 14 C 3.958545 1.331157 2.096861 4.861701 5.047754 15 H 4.679561 2.117466 2.446682 5.836130 6.084520 16 H 4.497143 2.114741 3.076683 4.950463 4.897185 11 12 13 14 15 11 C 0.000000 12 H 1.085466 0.000000 13 H 1.087095 1.845308 0.000000 14 C 5.980559 6.906656 6.178070 0.000000 15 H 6.908531 7.875216 7.006075 1.085473 0.000000 16 H 6.176867 7.002997 6.551223 1.087015 1.845390 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548003 -0.170406 -0.519711 2 1 0 0.206267 0.194112 -1.498768 3 1 0 0.654141 -1.260485 -0.591536 4 6 0 -0.551801 0.173930 0.532031 5 1 0 -0.212558 -0.186796 1.512441 6 1 0 -0.661350 1.263874 0.597420 7 6 0 1.876232 0.455779 -0.170069 8 1 0 1.891513 1.546011 -0.166586 9 6 0 -1.875369 -0.457175 0.170799 10 1 0 -1.889475 -1.547053 0.172112 11 6 0 -2.976939 0.216510 -0.153596 12 1 0 -3.903437 -0.284775 -0.415416 13 1 0 -2.999562 1.303359 -0.158506 14 6 0 2.980419 -0.219268 0.141476 15 1 0 3.909473 0.281590 0.394956 16 1 0 3.001719 -1.306053 0.148303 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7393190 1.3466377 1.3289325 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 211.5863442609 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2atB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.011905 -0.000217 0.000156 Ang= -1.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=4782336. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.336320328 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0093 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 0.000850732 -0.000823897 -0.001238670 2 1 -0.000240173 0.000493795 0.000071065 3 1 -0.000286957 0.000126498 0.000352778 4 6 -0.000595530 -0.000284923 0.000460977 5 1 0.000286095 -0.000110344 -0.000123218 6 1 0.000216280 0.000098713 -0.000159596 7 6 -0.000368182 -0.000674805 0.001125324 8 1 0.000021221 0.000234274 -0.000248075 9 6 0.000146689 0.001130976 0.000016643 10 1 0.000024192 -0.000323863 -0.000020559 11 6 0.000282282 -0.000107868 0.000897854 12 1 -0.000114675 -0.000042369 -0.000342868 13 1 -0.000155263 -0.000072237 -0.000325070 14 6 -0.000372641 0.000426149 -0.000897830 15 1 0.000112912 0.000022191 0.000257510 16 1 0.000193020 -0.000092291 0.000173733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238670 RMS 0.000459477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000639972 RMS 0.000249494 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 4 5 DE= -1.32D-04 DEPred=-1.27D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 2.4000D+00 7.5210D-01 Trust test= 1.04D+00 RLast= 2.51D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00186 0.00237 0.00240 0.01254 0.01479 Eigenvalues --- 0.02605 0.02682 0.02697 0.03026 0.03962 Eigenvalues --- 0.04106 0.05204 0.05370 0.08952 0.09161 Eigenvalues --- 0.12658 0.12788 0.14312 0.15980 0.16000 Eigenvalues --- 0.16000 0.16015 0.16037 0.20161 0.21399 Eigenvalues --- 0.22041 0.22655 0.27215 0.28564 0.29521 Eigenvalues --- 0.36999 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37302 0.38532 Eigenvalues --- 0.53985 0.54123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.17851614D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06573 -0.06752 0.00179 Iteration 1 RMS(Cart)= 0.00990210 RMS(Int)= 0.00004645 Iteration 2 RMS(Cart)= 0.00008342 RMS(Int)= 0.00000985 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07716 -0.00054 -0.00018 -0.00193 -0.00211 2.07505 R2 2.07414 -0.00034 -0.00016 -0.00130 -0.00145 2.07268 R3 2.94840 0.00048 0.00012 0.00148 0.00160 2.94999 R4 2.85252 0.00042 0.00021 0.00226 0.00247 2.85498 R5 2.07562 -0.00021 -0.00006 -0.00081 -0.00087 2.07474 R6 2.07376 -0.00025 -0.00017 -0.00102 -0.00119 2.07257 R7 2.85381 0.00020 0.00023 0.00132 0.00155 2.85536 R8 2.06045 -0.00031 -0.00013 -0.00113 -0.00125 2.05920 R9 2.51552 0.00051 0.00008 0.00114 0.00122 2.51674 R10 2.05975 -0.00013 -0.00005 -0.00055 -0.00061 2.05914 R11 2.51592 0.00026 0.00008 0.00071 0.00079 2.51671 R12 2.05123 -0.00010 -0.00005 -0.00042 -0.00047 2.05076 R13 2.05431 -0.00016 -0.00009 -0.00060 -0.00069 2.05363 R14 2.05125 -0.00010 -0.00005 -0.00045 -0.00050 2.05075 R15 2.05416 -0.00011 -0.00007 -0.00042 -0.00049 2.05367 A1 1.87668 0.00005 0.00052 0.00366 0.00419 1.88086 A2 1.88397 0.00018 0.00007 0.00178 0.00185 1.88582 A3 1.92017 0.00021 0.00024 0.00219 0.00243 1.92260 A4 1.90865 0.00009 -0.00023 -0.00152 -0.00176 1.90689 A5 1.91991 0.00010 -0.00003 -0.00128 -0.00134 1.91857 A6 1.95257 -0.00060 -0.00052 -0.00447 -0.00499 1.94757 A7 1.88757 -0.00016 -0.00021 -0.00117 -0.00138 1.88619 A8 1.90682 -0.00007 0.00010 0.00108 0.00119 1.90801 A9 1.94371 0.00064 0.00006 0.00293 0.00299 1.94669 A10 1.87952 0.00016 0.00015 0.00118 0.00133 1.88084 A11 1.92512 -0.00032 0.00008 -0.00291 -0.00283 1.92230 A12 1.91966 -0.00026 -0.00018 -0.00113 -0.00131 1.91835 A13 2.01292 0.00044 0.00045 0.00316 0.00360 2.01652 A14 2.18185 -0.00063 -0.00040 -0.00394 -0.00435 2.17750 A15 2.08827 0.00019 -0.00006 0.00066 0.00059 2.08886 A16 2.01410 0.00024 0.00016 0.00174 0.00187 2.01597 A17 2.17971 -0.00031 -0.00004 -0.00201 -0.00209 2.17763 A18 2.08927 0.00007 -0.00006 0.00007 -0.00003 2.08924 A19 2.13094 -0.00021 -0.00022 -0.00173 -0.00198 2.12897 A20 2.12259 -0.00013 -0.00015 -0.00108 -0.00126 2.12133 A21 2.02958 0.00035 0.00037 0.00296 0.00330 2.03288 A22 2.13013 -0.00011 -0.00013 -0.00108 -0.00122 2.12892 A23 2.12319 -0.00020 -0.00025 -0.00166 -0.00191 2.12128 A24 2.02983 0.00032 0.00038 0.00277 0.00315 2.03298 D1 -3.13922 0.00001 -0.00085 -0.00256 -0.00342 3.14054 D2 -1.09809 0.00007 -0.00073 -0.00123 -0.00196 -1.10005 D3 1.02594 0.00012 -0.00085 -0.00001 -0.00085 1.02508 D4 1.10722 -0.00020 -0.00139 -0.00709 -0.00848 1.09874 D5 -3.13484 -0.00014 -0.00127 -0.00576 -0.00702 3.14133 D6 -1.01080 -0.00009 -0.00138 -0.00454 -0.00591 -1.01672 D7 -1.02422 0.00001 -0.00084 -0.00143 -0.00227 -1.02650 D8 1.01691 0.00007 -0.00071 -0.00010 -0.00082 1.01609 D9 3.14094 0.00012 -0.00083 0.00112 0.00029 3.14123 D10 0.98311 -0.00004 -0.00477 -0.00128 -0.00605 0.97706 D11 -2.17648 -0.00014 -0.00538 -0.00939 -0.01478 -2.19125 D12 3.04738 0.00021 -0.00401 0.00377 -0.00025 3.04714 D13 -0.11220 0.00011 -0.00462 -0.00434 -0.00897 -0.12117 D14 -1.11082 -0.00001 -0.00468 -0.00208 -0.00675 -1.11757 D15 2.01278 -0.00012 -0.00529 -0.01019 -0.01548 1.99731 D16 1.11935 -0.00016 -0.00221 -0.01254 -0.01474 1.10461 D17 -2.00632 0.00006 -0.00429 0.00240 -0.00189 -2.00820 D18 -0.97663 -0.00016 -0.00203 -0.01104 -0.01307 -0.98971 D19 2.18088 0.00005 -0.00412 0.00390 -0.00021 2.18067 D20 -3.04728 0.00000 -0.00216 -0.01000 -0.01216 -3.05944 D21 0.11024 0.00021 -0.00424 0.00494 0.00070 0.11094 D22 -3.13109 0.00019 0.00081 0.00952 0.01033 -3.12076 D23 0.01870 0.00004 0.00155 0.00479 0.00633 0.02503 D24 -0.00821 0.00009 0.00018 0.00111 0.00129 -0.00691 D25 3.14158 -0.00006 0.00092 -0.00363 -0.00271 3.13887 D26 3.13099 -0.00030 0.00221 -0.01381 -0.01159 3.11939 D27 -0.02392 0.00009 0.00139 0.00006 0.00145 -0.02247 D28 0.00596 -0.00009 0.00004 0.00172 0.00175 0.00771 D29 3.13424 0.00031 -0.00079 0.01559 0.01479 -3.13415 Item Value Threshold Converged? Maximum Force 0.000640 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.027686 0.001800 NO RMS Displacement 0.009928 0.001200 NO Predicted change in Energy=-2.141555D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041452 -0.495762 -1.099820 2 1 0 -0.628610 -1.512657 -1.064578 3 1 0 -0.681994 -0.020360 -2.020575 4 6 0 -0.495271 0.290994 0.132917 5 1 0 -0.906993 1.308159 0.097428 6 1 0 -0.854336 -0.183388 1.054278 7 6 0 -2.551383 -0.546680 -1.102235 8 1 0 -3.004617 -1.084643 -0.270020 9 6 0 1.014897 0.340782 0.134477 10 1 0 1.467867 0.867541 -0.704973 11 6 0 1.792638 -0.229610 1.052859 12 1 0 2.875473 -0.182372 0.998690 13 1 0 1.372873 -0.768099 1.898326 14 6 0 -3.329258 0.033288 -2.014508 15 1 0 -4.412050 -0.016386 -1.961832 16 1 0 -2.909538 0.579387 -2.855129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098069 0.000000 3 H 1.096817 1.773057 0.000000 4 C 1.561069 2.169085 2.183880 0.000000 5 H 2.169242 3.063455 2.510284 1.097906 0.000000 6 H 2.184658 2.511466 3.083992 1.096755 1.772864 7 C 1.510792 2.152111 2.148250 2.540648 2.753841 8 H 2.211192 2.541639 3.097051 2.889905 3.203209 9 C 2.540052 2.752106 2.766606 1.510989 2.151941 10 H 2.882911 3.192159 2.672279 2.210968 2.545182 11 C 3.568884 3.462975 3.951403 2.520288 3.250475 12 H 4.454689 4.278474 4.668809 3.512201 4.164252 13 H 3.859017 3.652274 4.487692 2.779985 3.570976 14 C 2.520041 3.253584 2.647815 3.565014 3.457302 15 H 3.511951 4.166330 3.730521 4.452371 4.275558 16 H 2.779712 3.575660 2.453187 3.852307 3.641275 6 7 8 9 10 6 H 0.000000 7 C 2.768122 0.000000 8 H 2.681368 1.089682 0.000000 9 C 2.148213 3.877550 4.283917 0.000000 10 H 3.097103 4.279277 4.899319 1.089648 0.000000 11 C 2.647378 4.859577 5.049233 1.331786 2.097425 12 H 3.730223 5.830726 6.082695 2.117144 2.446659 13 H 2.452502 4.944915 4.895340 2.113984 3.075957 14 C 3.948371 1.331801 2.097236 4.856374 5.042149 15 H 4.667134 2.117121 2.446276 5.828707 6.077371 16 H 4.482091 2.113986 3.075845 4.939216 4.885476 11 12 13 14 15 11 C 0.000000 12 H 1.085218 0.000000 13 H 1.086732 1.846680 0.000000 14 C 5.975924 6.901054 6.169484 0.000000 15 H 6.901593 7.867670 6.995086 1.085210 0.000000 16 H 6.167439 6.992749 6.538356 1.086753 1.846745 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549234 -0.168929 -0.529997 2 1 0 0.206223 0.199152 -1.506018 3 1 0 0.658473 -1.257878 -0.602543 4 6 0 -0.548330 0.169094 0.527373 5 1 0 -0.206192 -0.199759 1.503226 6 1 0 -0.658240 1.257845 0.600956 7 6 0 1.876354 0.459085 -0.173846 8 1 0 1.893997 1.548609 -0.167992 9 6 0 -1.875207 -0.459109 0.169820 10 1 0 -1.888756 -1.548516 0.151270 11 6 0 -2.977242 0.220011 -0.143183 12 1 0 -3.902563 -0.278708 -0.412917 13 1 0 -2.995283 1.306592 -0.141082 14 6 0 2.975239 -0.220049 0.150071 15 1 0 3.901324 0.278716 0.417052 16 1 0 2.990727 -1.306672 0.156623 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6665033 1.3482433 1.3306014 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 211.5979181989 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2atB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002692 -0.000026 0.000116 Ang= -0.31 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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=4782336. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.336335907 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0093 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 -0.000053555 -0.000222467 -0.000076967 2 1 0.000038892 0.000013691 -0.000015022 3 1 -0.000035880 -0.000002046 -0.000094734 4 6 0.000236852 0.000154378 0.000102419 5 1 -0.000126207 0.000080092 -0.000032535 6 1 -0.000014194 -0.000022542 0.000093229 7 6 0.000005783 0.000245762 0.000041007 8 1 0.000072657 -0.000060558 0.000011785 9 6 -0.000117312 -0.000379884 -0.000058275 10 1 -0.000020330 0.000216203 0.000068309 11 6 -0.000044551 -0.000168998 -0.000201102 12 1 0.000055866 0.000088069 0.000079414 13 1 -0.000012442 0.000104100 0.000104905 14 6 0.000073963 -0.000020899 0.000062076 15 1 -0.000058629 -0.000035316 -0.000057050 16 1 -0.000000912 0.000010415 -0.000027459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379884 RMS 0.000112447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185367 RMS 0.000063104 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 4 5 6 DE= -1.56D-05 DEPred=-2.14D-05 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 2.4000D+00 1.3517D-01 Trust test= 7.27D-01 RLast= 4.51D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00239 0.00243 0.01258 0.01572 Eigenvalues --- 0.02647 0.02689 0.02712 0.03289 0.03922 Eigenvalues --- 0.04135 0.05074 0.05370 0.08987 0.09151 Eigenvalues --- 0.12556 0.12668 0.14238 0.15968 0.15999 Eigenvalues --- 0.16001 0.16024 0.16069 0.19614 0.21072 Eigenvalues --- 0.22046 0.22742 0.27458 0.28560 0.29327 Eigenvalues --- 0.36867 0.37204 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37245 0.37304 0.38792 Eigenvalues --- 0.53967 0.54056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.56523379D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80142 0.24909 -0.07957 0.02905 Iteration 1 RMS(Cart)= 0.00412165 RMS(Int)= 0.00001212 Iteration 2 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07505 0.00000 0.00027 -0.00029 -0.00003 2.07502 R2 2.07268 0.00007 0.00015 -0.00002 0.00014 2.07282 R3 2.94999 0.00013 -0.00034 0.00081 0.00046 2.95046 R4 2.85498 -0.00009 0.00014 -0.00032 -0.00018 2.85481 R5 2.07474 0.00012 0.00012 0.00012 0.00024 2.07498 R6 2.07257 0.00009 0.00011 0.00010 0.00021 2.07278 R7 2.85536 -0.00014 0.00019 -0.00056 -0.00038 2.85498 R8 2.05920 0.00001 0.00013 -0.00013 0.00000 2.05920 R9 2.51674 -0.00001 -0.00020 0.00024 0.00004 2.51678 R10 2.05914 0.00004 0.00005 0.00003 0.00008 2.05922 R11 2.51671 -0.00002 -0.00009 0.00008 -0.00002 2.51670 R12 2.05076 0.00006 0.00008 0.00005 0.00013 2.05089 R13 2.05363 0.00003 0.00009 -0.00002 0.00008 2.05370 R14 2.05075 0.00006 0.00008 0.00005 0.00013 2.05088 R15 2.05367 0.00003 0.00007 -0.00001 0.00006 2.05372 A1 1.88086 -0.00004 -0.00029 0.00024 -0.00005 1.88081 A2 1.88582 0.00002 -0.00027 0.00043 0.00016 1.88598 A3 1.92260 0.00009 -0.00025 0.00062 0.00037 1.92298 A4 1.90689 0.00012 0.00009 0.00056 0.00065 1.90754 A5 1.91857 -0.00001 0.00002 -0.00052 -0.00051 1.91807 A6 1.94757 -0.00017 0.00067 -0.00126 -0.00059 1.94698 A7 1.88619 -0.00005 0.00014 -0.00033 -0.00018 1.88601 A8 1.90801 0.00002 -0.00015 0.00015 -0.00001 1.90800 A9 1.94669 -0.00001 -0.00058 0.00076 0.00018 1.94687 A10 1.88084 -0.00001 0.00000 -0.00007 -0.00007 1.88077 A11 1.92230 0.00007 0.00063 -0.00026 0.00037 1.92267 A12 1.91835 -0.00003 -0.00003 -0.00027 -0.00030 1.91805 A13 2.01652 -0.00009 -0.00012 -0.00032 -0.00044 2.01609 A14 2.17750 0.00002 0.00030 -0.00029 0.00002 2.17752 A15 2.08886 0.00008 -0.00016 0.00063 0.00047 2.08933 A16 2.01597 -0.00005 0.00006 -0.00015 -0.00009 2.01587 A17 2.17763 0.00002 0.00005 -0.00009 -0.00004 2.17759 A18 2.08924 0.00003 -0.00001 0.00025 0.00024 2.08948 A19 2.12897 0.00003 0.00011 0.00003 0.00014 2.12911 A20 2.12133 -0.00001 0.00001 -0.00011 -0.00010 2.12123 A21 2.03288 -0.00002 -0.00013 0.00008 -0.00005 2.03283 A22 2.12892 0.00004 0.00001 0.00016 0.00018 2.12910 A23 2.12128 -0.00001 0.00007 -0.00012 -0.00005 2.12123 A24 2.03298 -0.00003 -0.00009 -0.00004 -0.00013 2.03285 D1 3.14054 0.00003 -0.00011 0.00103 0.00093 3.14147 D2 -1.10005 0.00001 -0.00011 0.00084 0.00074 -1.09932 D3 1.02508 -0.00002 -0.00062 0.00110 0.00047 1.02556 D4 1.09874 0.00000 0.00034 0.00020 0.00054 1.09929 D5 3.14133 -0.00003 0.00034 0.00001 0.00035 -3.14150 D6 -1.01672 -0.00005 -0.00018 0.00027 0.00009 -1.01663 D7 -1.02650 0.00005 -0.00018 0.00131 0.00113 -1.02537 D8 1.01609 0.00002 -0.00018 0.00112 0.00094 1.01703 D9 3.14123 0.00000 -0.00070 0.00137 0.00067 -3.14128 D10 0.97706 -0.00003 0.00476 -0.00360 0.00116 0.97822 D11 -2.19125 0.00002 0.00669 -0.00284 0.00385 -2.18741 D12 3.04714 -0.00003 0.00426 -0.00325 0.00102 3.04816 D13 -0.12117 0.00002 0.00619 -0.00249 0.00370 -0.11747 D14 -1.11757 0.00000 0.00483 -0.00373 0.00110 -1.11647 D15 1.99731 0.00005 0.00676 -0.00297 0.00378 2.00109 D16 1.10461 0.00007 0.00664 0.00435 0.01099 1.11559 D17 -2.00820 -0.00004 0.00220 0.00390 0.00610 -2.00211 D18 -0.98971 0.00009 0.00641 0.00444 0.01085 -0.97885 D19 2.18067 -0.00002 0.00197 0.00399 0.00596 2.18663 D20 -3.05944 0.00007 0.00604 0.00485 0.01090 -3.04854 D21 0.11094 -0.00004 0.00160 0.00440 0.00601 0.11694 D22 -3.12076 -0.00007 -0.00217 -0.00044 -0.00261 -3.12337 D23 0.02503 -0.00002 -0.00071 -0.00116 -0.00188 0.02315 D24 -0.00691 -0.00002 -0.00017 0.00034 0.00017 -0.00675 D25 3.13887 0.00003 0.00129 -0.00039 0.00090 3.13977 D26 3.11939 0.00015 0.00420 -0.00001 0.00419 3.12359 D27 -0.02247 -0.00007 0.00062 -0.00141 -0.00079 -0.02326 D28 0.00771 0.00004 -0.00042 -0.00047 -0.00088 0.00683 D29 -3.13415 -0.00019 -0.00400 -0.00187 -0.00587 -3.14002 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.017469 0.001800 NO RMS Displacement 0.004122 0.001200 NO Predicted change in Energy=-2.489972D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041716 -0.495563 -1.098744 2 1 0 -0.629721 -1.512747 -1.062383 3 1 0 -0.682475 -0.021770 -2.020497 4 6 0 -0.494972 0.292408 0.133277 5 1 0 -0.906845 1.309616 0.096869 6 1 0 -0.853886 -0.181089 1.055286 7 6 0 -2.551616 -0.544657 -1.100616 8 1 0 -3.004836 -1.080169 -0.266812 9 6 0 1.015010 0.341785 0.134778 10 1 0 1.467738 0.876785 -0.699630 11 6 0 1.792744 -0.233458 1.050125 12 1 0 2.875614 -0.183081 0.998213 13 1 0 1.372850 -0.775475 1.893322 14 6 0 -3.328998 0.031615 -2.015679 15 1 0 -4.411891 -0.018407 -1.963984 16 1 0 -2.908754 0.574401 -2.858220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098056 0.000000 3 H 1.096888 1.773071 0.000000 4 C 1.561314 2.169411 2.184630 0.000000 5 H 2.169413 3.063723 2.511209 1.098033 0.000000 6 H 2.184953 2.511590 3.084673 1.096868 1.773011 7 C 1.510698 2.152287 2.147854 2.540266 2.752738 8 H 2.210817 2.541895 3.096608 2.888504 3.200766 9 C 2.540246 2.752748 2.767461 1.510790 2.152130 10 H 2.887904 3.200123 2.678713 2.210761 2.541731 11 C 3.566581 3.459423 3.949714 2.520078 3.252315 12 H 4.454251 4.278018 4.668901 3.512130 4.165041 13 H 3.854989 3.645552 4.484463 2.779729 3.573773 14 C 2.519989 3.252680 2.647066 3.566192 3.458753 15 H 3.512036 4.165423 3.729846 4.453915 4.277395 16 H 2.779641 3.574242 2.452247 3.854207 3.644273 6 7 8 9 10 6 H 0.000000 7 C 2.768101 0.000000 8 H 2.680088 1.089684 0.000000 9 C 2.147907 3.877215 4.282802 0.000000 10 H 3.096573 4.282113 4.901114 1.089690 0.000000 11 C 2.647153 4.857571 5.046585 1.331778 2.097596 12 H 3.729938 5.830150 6.081509 2.117275 2.447061 13 H 2.452336 4.941495 4.891130 2.113953 3.076096 14 C 3.949968 1.331822 2.097541 4.857064 5.045292 15 H 4.669246 2.117302 2.446944 5.829734 6.080296 16 H 4.484281 2.114002 3.076073 4.940452 4.889235 11 12 13 14 15 11 C 0.000000 12 H 1.085284 0.000000 13 H 1.086773 1.846741 0.000000 14 C 5.975086 6.901221 6.167581 0.000000 15 H 6.901347 7.868257 6.993939 1.085280 0.000000 16 H 6.166999 6.993194 6.536929 1.086783 1.846754 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548798 -0.166423 -0.529853 2 1 0 0.205800 0.206169 -1.504149 3 1 0 0.658654 -1.255017 -0.607691 4 6 0 -0.548679 0.166899 0.529459 5 1 0 -0.205768 -0.205790 1.503724 6 1 0 -0.658956 1.255410 0.607574 7 6 0 1.875702 0.459821 -0.170198 8 1 0 1.892578 1.549307 -0.158047 9 6 0 -1.875489 -0.459806 0.169869 10 1 0 -1.891625 -1.549302 0.157150 11 6 0 -2.975910 0.220510 -0.146165 12 1 0 -3.902560 -0.277113 -0.413619 13 1 0 -2.992535 1.307155 -0.144542 14 6 0 2.975643 -0.220931 0.146753 15 1 0 3.902404 0.276356 0.414428 16 1 0 2.991620 -1.307597 0.145981 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6587990 1.3484871 1.3308738 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 211.6000003286 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2atB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001721 -0.000003 0.000018 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=4782336. 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(RB3LYP) = -233.336337986 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0093 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 -0.000066148 -0.000022251 -0.000035266 2 1 0.000013711 0.000010133 0.000010915 3 1 0.000023804 0.000008103 -0.000010655 4 6 0.000136775 0.000046889 0.000051982 5 1 -0.000039151 0.000000578 -0.000017140 6 1 -0.000039460 -0.000033865 0.000001605 7 6 -0.000026778 0.000016177 -0.000077097 8 1 0.000012018 -0.000010835 0.000012835 9 6 -0.000044303 -0.000002516 0.000040455 10 1 0.000002740 0.000003003 -0.000006868 11 6 -0.000006747 0.000034137 -0.000042887 12 1 0.000008447 -0.000010577 0.000010073 13 1 -0.000000522 -0.000009552 0.000011406 14 6 0.000037442 -0.000032846 0.000075765 15 1 -0.000010237 0.000006955 -0.000012879 16 1 -0.000001591 -0.000003533 -0.000012245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136775 RMS 0.000034968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060450 RMS 0.000016605 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= -2.08D-06 DEPred=-2.49D-06 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 2.4000D+00 7.2516D-02 Trust test= 8.35D-01 RLast= 2.42D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00233 0.00240 0.01260 0.01672 Eigenvalues --- 0.02653 0.02685 0.02703 0.03583 0.03993 Eigenvalues --- 0.04143 0.05101 0.05364 0.08958 0.09188 Eigenvalues --- 0.12646 0.12764 0.14383 0.15910 0.15985 Eigenvalues --- 0.16000 0.16003 0.16039 0.19573 0.20781 Eigenvalues --- 0.21995 0.22712 0.27195 0.28477 0.29250 Eigenvalues --- 0.36891 0.37189 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37239 0.37298 0.38628 Eigenvalues --- 0.54003 0.54241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.77101110D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96541 0.02522 0.00334 0.00674 -0.00071 Iteration 1 RMS(Cart)= 0.00052957 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07502 0.00000 0.00004 -0.00004 0.00000 2.07502 R2 2.07282 0.00002 0.00002 0.00004 0.00006 2.07288 R3 2.95046 0.00005 -0.00004 0.00020 0.00017 2.95062 R4 2.85481 0.00000 -0.00005 -0.00002 -0.00006 2.85474 R5 2.07498 0.00002 0.00001 0.00005 0.00006 2.07504 R6 2.07278 0.00003 0.00002 0.00006 0.00008 2.07286 R7 2.85498 -0.00003 -0.00003 -0.00013 -0.00016 2.85482 R8 2.05920 0.00001 0.00002 0.00001 0.00004 2.05924 R9 2.51678 -0.00006 -0.00002 -0.00010 -0.00012 2.51666 R10 2.05922 0.00001 0.00001 0.00002 0.00003 2.05925 R11 2.51670 -0.00002 -0.00001 -0.00002 -0.00004 2.51666 R12 2.05089 0.00001 0.00000 0.00002 0.00003 2.05092 R13 2.05370 0.00001 0.00001 0.00003 0.00004 2.05374 R14 2.05088 0.00001 0.00000 0.00003 0.00003 2.05091 R15 2.05372 0.00001 0.00001 0.00001 0.00002 2.05375 A1 1.88081 0.00000 -0.00009 0.00007 -0.00002 1.88080 A2 1.88598 -0.00001 -0.00003 -0.00019 -0.00022 1.88576 A3 1.92298 0.00001 -0.00006 0.00010 0.00004 1.92302 A4 1.90754 0.00000 0.00002 0.00003 0.00005 1.90759 A5 1.91807 0.00002 0.00004 0.00020 0.00024 1.91831 A6 1.94698 -0.00002 0.00011 -0.00021 -0.00010 1.94688 A7 1.88601 -0.00002 0.00004 -0.00028 -0.00024 1.88577 A8 1.90800 -0.00003 -0.00002 -0.00033 -0.00035 1.90765 A9 1.94687 0.00000 -0.00004 0.00002 -0.00002 1.94686 A10 1.88077 0.00001 -0.00003 0.00006 0.00003 1.88081 A11 1.92267 0.00002 0.00001 0.00032 0.00033 1.92300 A12 1.91805 0.00002 0.00004 0.00019 0.00024 1.91828 A13 2.01609 -0.00003 -0.00007 -0.00012 -0.00018 2.01590 A14 2.17752 0.00002 0.00008 0.00002 0.00011 2.17763 A15 2.08933 0.00001 -0.00002 0.00008 0.00007 2.08940 A16 2.01587 0.00000 -0.00004 -0.00002 -0.00006 2.01582 A17 2.17759 0.00001 0.00003 0.00005 0.00008 2.17767 A18 2.08948 -0.00001 0.00000 -0.00003 -0.00004 2.08944 A19 2.12911 0.00002 0.00004 0.00009 0.00013 2.12924 A20 2.12123 0.00000 0.00003 -0.00004 -0.00001 2.12122 A21 2.03283 -0.00001 -0.00007 -0.00005 -0.00011 2.03272 A22 2.12910 0.00002 0.00002 0.00011 0.00013 2.12923 A23 2.12123 0.00000 0.00004 -0.00006 -0.00002 2.12122 A24 2.03285 -0.00001 -0.00006 -0.00005 -0.00012 2.03273 D1 3.14147 0.00001 0.00008 -0.00005 0.00003 3.14150 D2 -1.09932 -0.00001 0.00006 -0.00032 -0.00026 -1.09957 D3 1.02556 0.00000 0.00007 -0.00028 -0.00021 1.02535 D4 1.09929 0.00002 0.00019 -0.00005 0.00015 1.09943 D5 -3.14150 0.00000 0.00017 -0.00031 -0.00014 3.14154 D6 -1.01663 0.00000 0.00018 -0.00028 -0.00010 -1.01672 D7 -1.02537 0.00001 0.00006 -0.00019 -0.00013 -1.02550 D8 1.01703 -0.00002 0.00004 -0.00045 -0.00041 1.01661 D9 -3.14128 -0.00001 0.00005 -0.00042 -0.00037 3.14153 D10 0.97822 -0.00001 0.00031 -0.00025 0.00006 0.97828 D11 -2.18741 -0.00002 0.00034 -0.00084 -0.00050 -2.18791 D12 3.04816 0.00001 0.00019 0.00003 0.00022 3.04837 D13 -0.11747 0.00000 0.00022 -0.00057 -0.00034 -0.11782 D14 -1.11647 0.00001 0.00031 0.00006 0.00038 -1.11609 D15 2.00109 0.00000 0.00034 -0.00053 -0.00018 2.00091 D16 1.11559 0.00000 -0.00015 0.00071 0.00056 1.11616 D17 -2.00211 0.00001 0.00010 0.00091 0.00101 -2.00110 D18 -0.97885 0.00001 -0.00017 0.00083 0.00065 -0.97820 D19 2.18663 0.00002 0.00007 0.00103 0.00110 2.18773 D20 -3.04854 -0.00002 -0.00017 0.00044 0.00027 -3.04827 D21 0.11694 -0.00001 0.00008 0.00064 0.00071 0.11765 D22 -3.12337 0.00001 -0.00007 0.00049 0.00043 -3.12294 D23 0.02315 0.00001 -0.00012 0.00075 0.00062 0.02377 D24 -0.00675 0.00000 -0.00003 -0.00012 -0.00016 -0.00690 D25 3.13977 0.00000 -0.00009 0.00013 0.00004 3.13981 D26 3.12359 -0.00001 -0.00024 -0.00015 -0.00040 3.12319 D27 -0.02326 0.00000 -0.00011 -0.00019 -0.00030 -0.02356 D28 0.00683 0.00000 0.00001 0.00005 0.00006 0.00689 D29 -3.14002 0.00001 0.00015 0.00001 0.00016 -3.13986 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001487 0.001800 YES RMS Displacement 0.000530 0.001200 YES Predicted change in Energy=-7.926508D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0981 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0969 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5613 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5107 -DE/DX = 0.0 ! ! R5 R(4,5) 1.098 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0969 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5108 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3318 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3318 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0853 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0868 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0853 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7627 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.0589 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.1784 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.2942 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.8971 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.5539 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.0603 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.3204 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.5475 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7604 -DE/DX = 0.0 ! ! A11 A(5,4,9) 110.1608 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.8961 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5133 -DE/DX = 0.0 ! ! A14 A(1,7,14) 124.7628 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.7098 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5011 -DE/DX = 0.0 ! ! A17 A(4,9,11) 124.7666 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.7184 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.9891 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.5376 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4727 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.9882 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.5378 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4735 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9929 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -62.9862 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 58.7602 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 62.9844 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0053 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -58.2483 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -58.7495 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 58.2714 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 180.0177 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 56.0479 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) -125.3291 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 174.6464 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) -6.7306 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -63.9691 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) 114.6539 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 63.9188 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) -114.7123 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -56.0841 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) 125.2848 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -174.6685 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) 6.7004 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) -178.9557 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) 1.3264 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -0.3865 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 179.8956 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) 178.9684 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) -1.3327 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.3911 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -179.9099 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041716 -0.495563 -1.098744 2 1 0 -0.629721 -1.512747 -1.062383 3 1 0 -0.682475 -0.021770 -2.020497 4 6 0 -0.494972 0.292408 0.133277 5 1 0 -0.906845 1.309616 0.096869 6 1 0 -0.853886 -0.181089 1.055286 7 6 0 -2.551616 -0.544657 -1.100616 8 1 0 -3.004836 -1.080169 -0.266812 9 6 0 1.015010 0.341785 0.134778 10 1 0 1.467738 0.876785 -0.699630 11 6 0 1.792744 -0.233458 1.050125 12 1 0 2.875614 -0.183081 0.998213 13 1 0 1.372850 -0.775475 1.893322 14 6 0 -3.328998 0.031615 -2.015679 15 1 0 -4.411891 -0.018407 -1.963984 16 1 0 -2.908754 0.574401 -2.858220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098056 0.000000 3 H 1.096888 1.773071 0.000000 4 C 1.561314 2.169411 2.184630 0.000000 5 H 2.169413 3.063723 2.511209 1.098033 0.000000 6 H 2.184953 2.511590 3.084673 1.096868 1.773011 7 C 1.510698 2.152287 2.147854 2.540266 2.752738 8 H 2.210817 2.541895 3.096608 2.888504 3.200766 9 C 2.540246 2.752748 2.767461 1.510790 2.152130 10 H 2.887904 3.200123 2.678713 2.210761 2.541731 11 C 3.566581 3.459423 3.949714 2.520078 3.252315 12 H 4.454251 4.278018 4.668901 3.512130 4.165041 13 H 3.854989 3.645552 4.484463 2.779729 3.573773 14 C 2.519989 3.252680 2.647066 3.566192 3.458753 15 H 3.512036 4.165423 3.729846 4.453915 4.277395 16 H 2.779641 3.574242 2.452247 3.854207 3.644273 6 7 8 9 10 6 H 0.000000 7 C 2.768101 0.000000 8 H 2.680088 1.089684 0.000000 9 C 2.147907 3.877215 4.282802 0.000000 10 H 3.096573 4.282113 4.901114 1.089690 0.000000 11 C 2.647153 4.857571 5.046585 1.331778 2.097596 12 H 3.729938 5.830150 6.081509 2.117275 2.447061 13 H 2.452336 4.941495 4.891130 2.113953 3.076096 14 C 3.949968 1.331822 2.097541 4.857064 5.045292 15 H 4.669246 2.117302 2.446944 5.829734 6.080296 16 H 4.484281 2.114002 3.076073 4.940452 4.889235 11 12 13 14 15 11 C 0.000000 12 H 1.085284 0.000000 13 H 1.086773 1.846741 0.000000 14 C 5.975086 6.901221 6.167581 0.000000 15 H 6.901347 7.868257 6.993939 1.085280 0.000000 16 H 6.166999 6.993194 6.536929 1.086783 1.846754 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548798 -0.166423 -0.529853 2 1 0 0.205800 0.206169 -1.504149 3 1 0 0.658654 -1.255017 -0.607691 4 6 0 -0.548679 0.166899 0.529459 5 1 0 -0.205768 -0.205790 1.503724 6 1 0 -0.658956 1.255410 0.607574 7 6 0 1.875702 0.459821 -0.170198 8 1 0 1.892578 1.549307 -0.158047 9 6 0 -1.875489 -0.459806 0.169869 10 1 0 -1.891625 -1.549302 0.157150 11 6 0 -2.975910 0.220510 -0.146165 12 1 0 -3.902560 -0.277113 -0.413619 13 1 0 -2.992535 1.307155 -0.144542 14 6 0 2.975643 -0.220931 0.146753 15 1 0 3.902404 0.276356 0.414428 16 1 0 2.991620 -1.307597 0.145981 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6587990 1.3484871 1.3308738 ********************************************************************** 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 -- -10.12424 -10.12412 -10.12310 -10.12232 -10.11181 Alpha occ. eigenvalues -- -10.11180 -0.81142 -0.77302 -0.71313 -0.63281 Alpha occ. eigenvalues -- -0.55664 -0.54823 -0.48022 -0.46329 -0.44477 Alpha occ. eigenvalues -- -0.40557 -0.40377 -0.38261 -0.35192 -0.33888 Alpha occ. eigenvalues -- -0.32937 -0.26346 -0.24851 Alpha virt. eigenvalues -- 0.02142 0.03291 0.13146 0.13213 0.14948 Alpha virt. eigenvalues -- 0.16354 0.17454 0.18149 0.20762 0.20861 Alpha virt. eigenvalues -- 0.21085 0.22318 0.25615 0.33078 0.33774 Alpha virt. eigenvalues -- 0.41534 0.41860 0.64709 0.67399 0.69824 Alpha virt. eigenvalues -- 0.71434 0.73602 0.73764 0.74297 0.76058 Alpha virt. eigenvalues -- 0.82396 0.83171 0.84554 0.84634 0.85959 Alpha virt. eigenvalues -- 0.89848 0.95535 0.97992 1.00869 1.02349 Alpha virt. eigenvalues -- 1.06578 1.06988 1.08386 1.08910 1.12563 Alpha virt. eigenvalues -- 1.12726 1.15249 1.35793 1.39562 1.44875 Alpha virt. eigenvalues -- 1.49431 1.54069 1.71150 1.88484 1.95057 Alpha virt. eigenvalues -- 2.24672 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.415359 0.362194 0.370316 0.249227 -0.046545 -0.041994 2 H 0.362194 0.540301 -0.027333 -0.046543 0.004064 -0.002343 3 H 0.370316 -0.027333 0.541220 -0.042035 -0.002344 0.003518 4 C 0.249227 -0.046543 -0.042035 5.415414 0.362183 0.370317 5 H -0.046545 0.004064 -0.002344 0.362183 0.540328 -0.027338 6 H -0.041994 -0.002343 0.003518 0.370317 -0.027338 0.541190 7 C 0.301121 -0.040407 -0.044418 -0.067643 0.000647 -0.000433 8 H -0.048894 -0.001239 0.003241 -0.000478 0.000023 0.002737 9 C -0.067637 0.000648 -0.000437 0.301098 -0.040433 -0.044410 10 H -0.000481 0.000023 0.002746 -0.048913 -0.001237 0.003242 11 C 0.000509 0.001351 0.000072 -0.073123 0.001523 -0.002115 12 H -0.000078 -0.000020 0.000001 0.003593 -0.000088 0.000030 13 H 0.000093 0.000070 0.000010 -0.006065 0.000077 0.004903 14 C -0.073145 0.001527 -0.002118 0.000505 0.001354 0.000071 15 H 0.003593 -0.000088 0.000030 -0.000078 -0.000020 0.000001 16 H -0.006063 0.000077 0.004903 0.000093 0.000071 0.000010 7 8 9 10 11 12 1 C 0.301121 -0.048894 -0.067637 -0.000481 0.000509 -0.000078 2 H -0.040407 -0.001239 0.000648 0.000023 0.001351 -0.000020 3 H -0.044418 0.003241 -0.000437 0.002746 0.000072 0.000001 4 C -0.067643 -0.000478 0.301098 -0.048913 -0.073123 0.003593 5 H 0.000647 0.000023 -0.040433 -0.001237 0.001523 -0.000088 6 H -0.000433 0.002737 -0.044410 0.003242 -0.002115 0.000030 7 C 5.139396 0.383004 0.004002 -0.000013 -0.000049 0.000001 8 H 0.383004 0.527222 -0.000014 0.000001 0.000001 0.000000 9 C 0.004002 -0.000014 5.139397 0.382995 0.567537 -0.043701 10 H -0.000013 0.000001 0.382995 0.527245 -0.045569 -0.004590 11 C -0.000049 0.000001 0.567537 -0.045569 5.165170 0.378423 12 H 0.000001 0.000000 -0.043701 -0.004590 0.378423 0.514001 13 H -0.000003 0.000000 -0.050560 0.003551 0.382133 -0.030278 14 C 0.567513 -0.045577 -0.000049 0.000001 0.000000 0.000000 15 H -0.043699 -0.004590 0.000001 0.000000 0.000000 0.000000 16 H -0.050559 0.003551 -0.000003 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000093 -0.073145 0.003593 -0.006063 2 H 0.000070 0.001527 -0.000088 0.000077 3 H 0.000010 -0.002118 0.000030 0.004903 4 C -0.006065 0.000505 -0.000078 0.000093 5 H 0.000077 0.001354 -0.000020 0.000071 6 H 0.004903 0.000071 0.000001 0.000010 7 C -0.000003 0.567513 -0.043699 -0.050559 8 H 0.000000 -0.045577 -0.004590 0.003551 9 C -0.050560 -0.000049 0.000001 -0.000003 10 H 0.003551 0.000001 0.000000 0.000000 11 C 0.382133 0.000000 0.000000 0.000000 12 H -0.030278 0.000000 0.000000 0.000000 13 H 0.518267 0.000000 0.000000 0.000000 14 C 0.000000 5.165201 0.378423 0.382130 15 H 0.000000 0.378423 0.513995 -0.030278 16 H 0.000000 0.382130 -0.030278 0.518271 Mulliken charges: 1 1 C -0.417576 2 H 0.207718 3 H 0.192628 4 C -0.417552 5 H 0.207735 6 H 0.192614 7 C -0.148459 8 H 0.181010 9 C -0.148433 10 H 0.180999 11 C -0.375862 12 H 0.182706 13 H 0.177803 14 C -0.375835 15 H 0.182708 16 H 0.177797 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017230 4 C -0.017203 7 C 0.032551 9 C 0.032565 11 C -0.015353 14 C -0.015330 Electronic spatial extent (au): = 918.7412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0003 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2265 YY= -35.7566 ZZ= -41.1765 XY= 0.0072 XZ= 1.5220 YZ= -0.1717 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1600 YY= 2.6299 ZZ= -2.7899 XY= 0.0072 XZ= 1.5220 YZ= -0.1717 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0068 YYY= 0.0000 ZZZ= -0.0010 XYY= 0.0001 XXY= 0.0046 XXZ= 0.0088 XZZ= 0.0019 YZZ= 0.0009 YYZ= 0.0006 XYZ= -0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1016.4123 YYYY= -95.2802 ZZZZ= -86.3290 XXXY= 5.1843 XXXZ= 34.0245 YYYX= -1.7215 YYYZ= 0.0279 ZZZX= 0.7722 ZZZY= -1.2314 XXYY= -183.5937 XXZZ= -215.7214 YYZZ= -33.3144 XXYZ= 1.5633 YYXZ= 0.4835 ZZXY= -0.0783 N-N= 2.116000003286D+02 E-N=-9.623033667417D+02 KE= 2.311849362399D+02 1|1| IMPERIAL COLLEGE-CHWS-132|FOpt|RB3LYP|3-21G|C6H10|SDS111|10-Mar-2 014|0||# opt b3lyp/3-21g geom=connectivity||Title Card Required||0,1|C ,-1.0417164912,-0.4955631443,-1.0987440338|H,-0.6297206711,-1.51274721 47,-1.0623825923|H,-0.6824748346,-0.0217696141,-2.0204973851|C,-0.4949 723398,0.2924078048,0.1332768284|H,-0.9068452926,1.3096159912,0.096869 2203|H,-0.8538859251,-0.1810892142,1.0552861303|C,-2.5516155471,-0.544 6567119,-1.100616449|H,-3.0048361207,-1.0801687633,-0.2668119711|C,1.0 150102609,0.3417846285,0.134777662|H,1.4677377561,0.8767850588,-0.6996 303419|C,1.792744095,-0.233457516,1.0501246803|H,2.8756143866,-0.18308 10154,0.9982131815|H,1.3728497619,-0.7754749702,1.893321891|C,-3.32899 80564,0.0316145013,-2.0156785064|H,-4.4118910808,-0.0184072323,-1.9639 839983|H,-2.9087538212,0.5744008217,-2.8582195058||Version=EM64W-G09Re vD.01|State=1-A|HF=-233.336338|RMSD=7.354e-009|RMSF=3.497e-005|Dipole= -0.0000302,0.0001054,0.0000896|Quadrupole=0.762009,-1.0197379,0.257728 9,0.0551084,-0.5464838,-2.0546163|PG=C01 [X(C6H10)]||@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 14:26:00 2014.