Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9044. 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 17-Jan-2016 ****************************************** %chk=H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g _opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.74362 -1.40449 -3.15873 H -1.38697 -2.4133 -3.15873 H -1.38695 -0.9001 -2.28507 C -3.28362 -1.40448 -3.15873 H -3.6403 -1.90887 -4.03238 C -3.79694 0.04746 -3.15873 H -3.44027 0.55186 -4.03238 H -4.86694 0.04747 -3.15873 C -3.2836 0.77341 -1.90132 H -3.94031 1.58432 -1.66456 H -3.25364 0.08744 -1.08068 C -1.86818 1.31955 -2.16578 H -1.8082 2.3332 -1.8284 C -1.56974 1.26252 -3.67551 H -0.77888 1.94445 -3.90875 H -1.27505 0.26944 -3.94355 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(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.54 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(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 109.4712 estimate D2E/DX2 ! ! A20 A(9,12,14) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 60.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -60.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -60.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 60.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -180.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -155.365 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -35.365 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 84.635 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 84.635 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -155.365 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -35.365 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -35.365 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 84.635 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -155.365 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 133.4757 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 13.4757 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 13.4757 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -106.5243 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -106.5243 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 133.4757 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 159.3296 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -80.6704 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 39.3297 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 159.3297 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.743623 -1.404494 -3.158726 2 1 0 -1.386969 -2.413304 -3.158726 3 1 0 -1.386950 -0.900096 -2.285074 4 6 0 -3.283623 -1.404475 -3.158726 5 1 0 -3.640296 -1.908874 -4.032377 6 6 0 -3.796938 0.047457 -3.158726 7 1 0 -3.440265 0.551855 -4.032377 8 1 0 -4.866938 0.047470 -3.158726 9 6 0 -3.283596 0.773413 -1.901321 10 1 0 -3.940311 1.584320 -1.664561 11 1 0 -3.253644 0.087444 -1.080682 12 6 0 -1.868183 1.319553 -2.165780 13 1 0 -1.808202 2.333197 -1.828397 14 6 0 -1.569739 1.262519 -3.675507 15 1 0 -0.778876 1.944452 -3.908749 16 1 0 -1.275047 0.269439 -3.943555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 C 2.514809 3.444314 2.732977 1.540000 2.148263 7 H 2.732977 3.710992 3.062243 2.148263 2.468846 8 H 3.444314 4.262112 3.710992 2.148263 2.468846 9 C 2.948875 3.915793 2.558352 2.514810 3.444314 10 H 3.998872 4.973237 3.616215 3.405388 4.230717 11 H 2.970574 3.749198 2.431120 2.558318 3.584312 12 C 2.902049 3.892523 2.274348 3.226413 4.128839 13 H 3.967907 4.947372 3.292445 4.232829 5.119499 14 C 2.722179 3.716469 2.577522 3.212058 3.804247 15 H 3.564929 4.463447 3.331296 4.248719 4.801159 16 H 1.907242 2.797427 2.032460 2.729895 3.216728 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.631080 2.335182 1.070000 0.000000 11 H 2.148263 2.993829 2.631080 1.070000 1.747303 12 C 2.514809 2.558317 3.405388 1.540000 2.148263 13 H 3.308996 3.270220 4.043537 2.148263 2.265734 14 C 2.589180 2.032552 3.551750 2.514810 3.125231 15 H 3.642777 3.006261 4.568734 3.416829 3.893680 16 H 2.650503 2.185364 3.683328 2.908432 3.745178 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.773408 1.070000 0.000000 14 C 3.308997 1.540000 2.148263 0.000000 15 H 4.191769 2.148263 2.353401 1.070000 0.000000 16 H 3.484826 2.148263 3.002873 1.070000 1.747303 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 1.258859 -1.144135 -0.445187 2 1 0 2.112231 -1.649410 -0.846874 3 1 0 0.506698 -1.058060 -1.201325 4 6 0 1.671354 0.261147 0.030869 5 1 0 2.423515 0.175072 0.787007 6 6 0 0.443135 0.988364 0.608999 7 1 0 0.055320 0.431166 1.436059 8 1 0 0.729739 1.964762 0.939764 9 6 0 -0.639413 1.112248 -0.479276 10 1 0 -1.275627 1.943221 -0.256528 11 1 0 -0.173317 1.264763 -1.430272 12 6 0 -1.477120 -0.179354 -0.519416 13 1 0 -2.516993 0.070802 -0.550819 14 6 0 -1.188609 -1.017666 0.739788 15 1 0 -1.993260 -1.703658 0.903655 16 1 0 -0.277543 -1.562277 0.604672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8846686 3.2583326 2.5145089 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 227.4647785264 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.448319734 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0021 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.20166 -11.19702 -11.17984 -11.17827 -11.16661 Alpha occ. eigenvalues -- -11.16187 -1.10210 -1.00419 -0.95319 -0.88009 Alpha occ. eigenvalues -- -0.78619 -0.73062 -0.66257 -0.62858 -0.57052 Alpha occ. eigenvalues -- -0.56002 -0.53831 -0.50537 -0.47463 -0.46175 Alpha occ. eigenvalues -- -0.44707 -0.34366 -0.31603 Alpha virt. eigenvalues -- 0.07437 0.08882 0.27039 0.31602 0.32325 Alpha virt. eigenvalues -- 0.34390 0.35104 0.35669 0.37008 0.39656 Alpha virt. eigenvalues -- 0.40081 0.40547 0.42382 0.45726 0.47061 Alpha virt. eigenvalues -- 0.48881 0.51493 0.89141 0.96173 0.97302 Alpha virt. eigenvalues -- 1.00014 1.01183 1.02246 1.03073 1.04715 Alpha virt. eigenvalues -- 1.05510 1.07118 1.08011 1.09938 1.14113 Alpha virt. eigenvalues -- 1.16483 1.23708 1.26419 1.29455 1.34001 Alpha virt. eigenvalues -- 1.35820 1.37690 1.40341 1.41436 1.43061 Alpha virt. eigenvalues -- 1.43168 1.47239 1.51650 1.53823 1.66049 Alpha virt. eigenvalues -- 1.89535 1.95172 2.11721 2.17992 2.44391 Alpha virt. eigenvalues -- 2.62479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.535506 0.367508 0.361846 0.442234 -0.048753 -0.104610 2 H 0.367508 0.493592 -0.033672 -0.042125 -0.003073 0.003840 3 H 0.361846 -0.033672 0.486131 -0.050247 0.003056 -0.001685 4 C 0.442234 -0.042125 -0.050247 5.404436 0.377548 0.266483 5 H -0.048753 -0.003073 0.003056 0.377548 0.503717 -0.058506 6 C -0.104610 0.003840 -0.001685 0.266483 -0.058506 5.593248 7 H -0.010018 -0.000008 0.000994 -0.040107 0.001188 0.378235 8 H 0.004305 -0.000064 -0.000177 -0.040996 -0.002110 0.378777 9 C -0.007085 -0.000142 -0.001077 -0.095877 0.004220 0.240538 10 H -0.000034 0.000002 0.000143 0.003324 -0.000062 -0.041257 11 H 0.001954 -0.000051 0.001039 -0.000465 0.000137 -0.043248 12 C -0.011484 0.000353 -0.001748 0.008606 -0.000231 -0.088794 13 H 0.000310 -0.000002 0.000394 -0.000106 0.000002 0.003965 14 C -0.046051 0.000860 -0.006884 -0.008358 0.000014 -0.057407 15 H 0.000912 -0.000011 0.000400 0.000129 0.000002 0.000842 16 H -0.001216 0.001116 -0.008105 -0.003763 0.000216 -0.004992 7 8 9 10 11 12 1 C -0.010018 0.004305 -0.007085 -0.000034 0.001954 -0.011484 2 H -0.000008 -0.000064 -0.000142 0.000002 -0.000051 0.000353 3 H 0.000994 -0.000177 -0.001077 0.000143 0.001039 -0.001748 4 C -0.040107 -0.040996 -0.095877 0.003324 -0.000465 0.008606 5 H 0.001188 -0.002110 0.004220 -0.000062 0.000137 -0.000231 6 C 0.378235 0.378777 0.240538 -0.041257 -0.043248 -0.088794 7 H 0.456556 -0.022257 -0.043419 0.000498 0.003150 -0.009986 8 H -0.022257 0.504992 -0.040950 -0.004263 0.000917 0.004200 9 C -0.043419 -0.040950 5.552858 0.395378 0.364986 0.239491 10 H 0.000498 -0.004263 0.395378 0.483327 -0.022050 -0.043479 11 H 0.003150 0.000917 0.364986 -0.022050 0.500945 -0.045246 12 C -0.009986 0.004200 0.239491 -0.043479 -0.045246 5.456228 13 H 0.000381 -0.000086 -0.057425 -0.003635 0.001646 0.383530 14 C 0.014800 0.001354 -0.102961 0.000403 0.004463 0.468674 15 H 0.000033 -0.000003 0.004020 -0.000068 -0.000083 -0.043348 16 H -0.004292 0.000046 0.000241 -0.000123 0.000036 -0.061644 13 14 15 16 1 C 0.000310 -0.046051 0.000912 -0.001216 2 H -0.000002 0.000860 -0.000011 0.001116 3 H 0.000394 -0.006884 0.000400 -0.008105 4 C -0.000106 -0.008358 0.000129 -0.003763 5 H 0.000002 0.000014 0.000002 0.000216 6 C 0.003965 -0.057407 0.000842 -0.004992 7 H 0.000381 0.014800 0.000033 -0.004292 8 H -0.000086 0.001354 -0.000003 0.000046 9 C -0.057425 -0.102961 0.004020 0.000241 10 H -0.003635 0.000403 -0.000068 -0.000123 11 H 0.001646 0.004463 -0.000083 0.000036 12 C 0.383530 0.468674 -0.043348 -0.061644 13 H 0.493620 -0.045789 -0.003832 0.002960 14 C -0.045789 5.506061 0.369332 0.363541 15 H -0.003832 0.369332 0.506174 -0.036440 16 H 0.002960 0.363541 -0.036440 0.475422 Mulliken charges: 1 1 C -0.485325 2 H 0.211878 3 H 0.249590 4 C -0.220714 5 H 0.222636 6 C -0.465429 7 H 0.274251 8 H 0.216316 9 C -0.452798 10 H 0.231896 11 H 0.231869 12 C -0.255122 13 H 0.224066 14 C -0.462052 15 H 0.201939 16 H 0.276998 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023856 4 C 0.001922 6 C 0.025139 9 C 0.010967 12 C -0.031056 14 C 0.016885 Electronic spatial extent (au): = 589.2214 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1611 Y= 0.4184 Z= 0.1271 Tot= 0.4661 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3582 YY= -39.0297 ZZ= -40.4561 XY= -0.8486 XZ= 1.0145 YZ= 0.2831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2564 YY= 0.5850 ZZ= -0.8414 XY= -0.8486 XZ= 1.0145 YZ= 0.2831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3261 YYY= 2.7655 ZZZ= -0.3537 XYY= -1.1583 XXY= -0.0966 XXZ= 1.8227 XZZ= 1.7297 YZZ= 0.6760 YYZ= 0.8657 XYZ= 3.5039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -407.1679 YYYY= -268.1896 ZZZZ= -134.3798 XXXY= -6.4732 XXXZ= 8.0460 YYYX= -1.2586 YYYZ= 1.6927 ZZZX= 2.5835 ZZZY= 0.5495 XXYY= -111.4810 XXZZ= -95.5168 YYZZ= -67.9945 XXYZ= 1.2560 YYXZ= -4.3343 ZZXY= -1.3636 N-N= 2.274647785264D+02 E-N=-9.926951557267D+02 KE= 2.309692389656D+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 -0.142100295 -0.068700377 0.075517708 2 1 0.017877469 -0.007007299 -0.022812795 3 1 0.017301159 0.013813369 -0.010132718 4 6 0.139388384 0.061119337 -0.075059775 5 1 -0.017240070 -0.026112750 0.007794874 6 6 -0.022814588 -0.033165500 0.046872101 7 1 -0.001372335 0.000712458 -0.008445818 8 1 -0.012656440 0.000603063 -0.000440279 9 6 0.020273597 -0.016555193 0.001050004 10 1 -0.001306169 0.010008231 0.005429214 11 1 -0.009834406 -0.006315167 0.010171145 12 6 -0.047692068 0.044557561 -0.154910833 13 1 0.017478741 0.003978098 0.018120801 14 6 0.067791124 0.011810295 0.153626631 15 1 -0.000146330 0.014794173 -0.015120439 16 1 -0.024947773 -0.003540300 -0.031659821 ------------------------------------------------------------------- Cartesian Forces: Max 0.154910833 RMS 0.051310563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132079148 RMS 0.038602050 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 0.00237 0.00237 Eigenvalues --- 0.02957 0.02957 0.04356 0.04356 0.05087 Eigenvalues --- 0.05087 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.11123 0.11123 0.12376 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.23462 0.23462 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-2.36839208D-01 EMin= 2.36824091D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.23789943 RMS(Int)= 0.00973216 Iteration 2 RMS(Cart)= 0.01676593 RMS(Int)= 0.00097449 Iteration 3 RMS(Cart)= 0.00015153 RMS(Int)= 0.00097056 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00097056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01257 0.00000 0.00970 0.00970 2.03171 R2 2.02201 0.00401 0.00000 0.00309 0.00309 2.02510 R3 2.91018 -0.10692 0.00000 -0.09636 -0.09636 2.81382 R4 2.02201 0.01169 0.00000 0.00903 0.00903 2.03104 R5 2.91018 0.03043 0.00000 0.02742 0.02742 2.93760 R6 2.02201 0.00677 0.00000 0.00523 0.00523 2.02724 R7 2.02201 0.01266 0.00000 0.00977 0.00977 2.03178 R8 2.91018 0.02404 0.00000 0.02167 0.02167 2.93184 R9 2.02201 0.00959 0.00000 0.00740 0.00740 2.02941 R10 2.02201 0.01157 0.00000 0.00894 0.00894 2.03095 R11 2.91018 0.04201 0.00000 0.03786 0.03786 2.94804 R12 2.02201 0.01046 0.00000 0.00808 0.00808 2.03009 R13 2.91018 -0.09733 0.00000 -0.08771 -0.08771 2.82247 R14 2.02201 0.01262 0.00000 0.00974 0.00974 2.03175 R15 2.02201 0.00435 0.00000 0.00336 0.00336 2.02536 A1 1.91063 -0.00037 0.00000 0.00894 0.00684 1.91748 A2 1.91063 0.02918 0.00000 0.03927 0.03808 1.94871 A3 1.91063 0.03406 0.00000 0.04506 0.04387 1.95450 A4 1.91063 -0.02397 0.00000 -0.01113 -0.01375 1.89688 A5 1.91063 0.13208 0.00000 0.13666 0.13495 2.04559 A6 1.91063 -0.02153 0.00000 -0.00957 -0.01194 1.89869 A7 1.91063 -0.00365 0.00000 0.00401 0.00347 1.91410 A8 1.91063 -0.03410 0.00000 -0.04215 -0.04183 1.86881 A9 1.91063 0.06099 0.00000 0.06428 0.06421 1.97484 A10 1.91063 0.00653 0.00000 0.00194 0.00165 1.91229 A11 1.91063 -0.01512 0.00000 -0.01158 -0.01236 1.89828 A12 1.91063 -0.01465 0.00000 -0.01650 -0.01588 1.89475 A13 1.91063 -0.00763 0.00000 -0.00319 -0.00230 1.90833 A14 1.91063 -0.04304 0.00000 -0.04632 -0.04731 1.86333 A15 1.91063 0.09694 0.00000 0.10224 0.10234 2.01297 A16 1.91063 0.01019 0.00000 0.00268 0.00194 1.91257 A17 1.91063 -0.05178 0.00000 -0.06020 -0.06056 1.85007 A18 1.91063 -0.00469 0.00000 0.00480 0.00514 1.91577 A19 1.91063 -0.01449 0.00000 -0.00322 -0.00334 1.90729 A20 1.91063 0.12777 0.00000 0.13007 0.12936 2.04000 A21 1.91063 -0.04400 0.00000 -0.04185 -0.04373 1.86690 A22 1.91063 0.02072 0.00000 0.02981 0.02825 1.93889 A23 1.91063 0.05256 0.00000 0.06755 0.06604 1.97667 A24 1.91063 -0.00163 0.00000 0.00856 0.00592 1.91655 D1 -1.04720 0.04181 0.00000 0.06929 0.07053 -0.97666 D2 3.14159 0.00197 0.00000 0.00414 0.00449 -3.13710 D3 -3.14159 0.00354 0.00000 0.00671 0.00635 -3.13524 D4 1.04720 -0.03630 0.00000 -0.05845 -0.05969 0.98751 D5 1.04720 0.03374 0.00000 0.05617 0.05682 1.10402 D6 -3.14159 0.01862 0.00000 0.03519 0.03598 -3.10562 D7 -1.04720 0.01715 0.00000 0.02853 0.02847 -1.01872 D8 -1.04720 -0.00460 0.00000 -0.00803 -0.00830 -1.05550 D9 1.04720 -0.01973 0.00000 -0.02902 -0.02915 1.01805 D10 -3.14159 -0.02120 0.00000 -0.03567 -0.03665 3.10494 D11 -2.71163 0.02800 0.00000 0.04888 0.04912 -2.66251 D12 -0.61724 0.00946 0.00000 0.02184 0.02237 -0.59486 D13 1.47716 0.03673 0.00000 0.06196 0.06132 1.53848 D14 1.47716 0.00438 0.00000 0.01170 0.01190 1.48906 D15 -2.71163 -0.01416 0.00000 -0.01534 -0.01484 -2.72647 D16 -0.61724 0.01311 0.00000 0.02478 0.02410 -0.59313 D17 -0.61724 0.01462 0.00000 0.02651 0.02666 -0.59058 D18 1.47716 -0.00393 0.00000 -0.00052 -0.00009 1.47707 D19 -2.71163 0.02335 0.00000 0.03960 0.03886 -2.67277 D20 2.32959 0.02677 0.00000 0.04546 0.04485 2.37444 D21 0.23520 0.01129 0.00000 0.01903 0.01699 0.25219 D22 0.23520 0.00846 0.00000 0.02363 0.02518 0.26038 D23 -1.85920 -0.00702 0.00000 -0.00280 -0.00268 -1.86188 D24 -1.85920 0.03055 0.00000 0.05427 0.05547 -1.80373 D25 2.32959 0.01508 0.00000 0.02784 0.02761 2.35720 D26 2.78083 0.00350 0.00000 0.00605 0.00444 2.78526 D27 -1.40796 0.04638 0.00000 0.07616 0.07654 -1.33142 D28 0.68643 -0.03005 0.00000 -0.04404 -0.04442 0.64201 D29 2.78083 0.01283 0.00000 0.02607 0.02768 2.80851 Item Value Threshold Converged? Maximum Force 0.132079 0.000450 NO RMS Force 0.038602 0.000300 NO Maximum Displacement 0.730091 0.001800 NO RMS Displacement 0.240956 0.001200 NO Predicted change in Energy=-1.006532D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.844295 -1.731101 -3.163562 2 1 0 -1.605226 -2.779257 -3.152155 3 1 0 -1.338845 -1.233583 -2.360192 4 6 0 -3.315113 -1.502575 -3.123269 5 1 0 -3.767768 -2.027812 -3.944474 6 6 0 -3.805872 -0.027670 -3.140874 7 1 0 -3.516564 0.438172 -4.062896 8 1 0 -4.878471 -0.050992 -3.070279 9 6 0 -3.251480 0.813747 -1.961166 10 1 0 -3.940163 1.606117 -1.734967 11 1 0 -3.174212 0.151972 -1.117882 12 6 0 -1.875187 1.501059 -2.220251 13 1 0 -1.909563 2.511692 -1.857613 14 6 0 -1.406914 1.562151 -3.637215 15 1 0 -0.666475 2.330800 -3.767175 16 1 0 -1.027054 0.627155 -3.998038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075135 0.000000 3 H 1.071637 1.757064 0.000000 4 C 1.489011 2.134119 2.135480 0.000000 5 H 2.097048 2.422607 3.006728 1.074778 0.000000 6 C 2.598072 3.523379 2.854805 1.554510 2.155874 7 H 2.882886 3.851560 3.230545 2.165637 2.481573 8 H 3.469537 4.261955 3.798907 2.134008 2.430163 9 C 3.146772 4.127746 2.830009 2.592273 3.503501 10 H 4.191726 5.166416 3.901494 3.461507 4.256416 11 H 3.082117 3.897703 2.613746 2.603643 3.618479 12 C 3.367142 4.388898 2.790253 3.451180 4.359786 13 H 4.439713 5.455512 3.821700 4.437544 5.330573 14 C 3.355765 4.372921 3.074337 3.646630 4.307653 15 H 4.272077 5.231844 3.890567 4.703686 5.352285 16 H 2.631654 3.557168 2.498419 3.245949 3.816180 6 7 8 9 10 6 C 0.000000 7 H 1.072769 0.000000 8 H 1.075173 1.754811 0.000000 9 C 1.551465 2.151417 2.150582 0.000000 10 H 2.159599 2.638709 2.325831 1.073918 0.000000 11 H 2.126914 2.978628 2.599528 1.074730 1.755566 12 C 2.629087 2.686854 3.485846 1.560033 2.123832 13 H 3.419226 3.427129 4.105158 2.166675 2.226757 14 C 2.920425 2.427994 3.869800 2.602244 3.168254 15 H 3.976235 3.434021 4.888712 3.499338 3.920723 16 H 2.980831 2.497515 4.019208 3.021876 3.816551 11 12 13 14 15 11 H 0.000000 12 C 2.173181 0.000000 13 H 2.777556 1.074276 0.000000 14 C 3.385113 1.493586 2.078766 0.000000 15 H 4.249093 2.131298 2.285698 1.075156 0.000000 16 H 3.623725 2.154893 2.985251 1.071776 1.756622 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 1.574386 -1.186619 -0.380595 2 1 0 2.498504 -1.635035 -0.698158 3 1 0 0.853341 -1.239371 -1.171617 4 6 0 1.776612 0.209090 0.097165 5 1 0 2.511021 0.201385 0.881851 6 6 0 0.520969 0.979037 0.594199 7 1 0 0.113939 0.487602 1.456552 8 1 0 0.843407 1.968978 0.862612 9 6 0 -0.588838 1.096367 -0.483578 10 1 0 -1.171088 1.979832 -0.299792 11 1 0 -0.091518 1.183632 -1.432315 12 6 0 -1.604684 -0.086785 -0.527282 13 1 0 -2.600283 0.304046 -0.627799 14 6 0 -1.615717 -1.011136 0.645856 15 1 0 -2.541922 -1.554256 0.701760 16 1 0 -0.791770 -1.696537 0.652309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9947435 2.6187283 2.0913259 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 218.9790538394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999280 0.002280 0.031878 0.020452 Ang= 4.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723719. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.521593768 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0035 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 -0.127810005 -0.017588811 0.077651816 2 1 0.011711875 -0.003234566 -0.022953886 3 1 0.017662759 0.016206343 -0.011133214 4 6 0.126425803 0.036017760 -0.082130687 5 1 -0.019143817 -0.020351153 0.013454927 6 6 0.002020084 -0.016390080 0.034684756 7 1 -0.001111520 -0.001883218 -0.007390813 8 1 -0.007408767 0.003405383 -0.000283832 9 6 0.025095666 -0.020719948 0.003472298 10 1 -0.003130556 0.004513831 0.003694294 11 1 -0.005432605 -0.000273678 0.010764036 12 6 -0.039826799 0.039874250 -0.145867745 13 1 0.012099744 0.000051430 0.022083818 14 6 0.037105814 -0.022811357 0.141296191 15 1 -0.004274208 0.010363528 -0.010622031 16 1 -0.023983470 -0.007179714 -0.026719927 ------------------------------------------------------------------- Cartesian Forces: Max 0.145867745 RMS 0.045740747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097702957 RMS 0.021670954 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= -7.33D-02 DEPred=-1.01D-01 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 5.0454D-01 1.0825D+00 Trust test= 7.28D-01 RLast= 3.61D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.597 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.40043649 RMS(Int)= 0.03025019 Iteration 2 RMS(Cart)= 0.08721918 RMS(Int)= 0.00604800 Iteration 3 RMS(Cart)= 0.00442876 RMS(Int)= 0.00562651 Iteration 4 RMS(Cart)= 0.00001631 RMS(Int)= 0.00562651 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00562651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03171 0.00551 0.01941 0.00000 0.01941 2.05112 R2 2.02510 0.00751 0.00619 0.00000 0.00619 2.03129 R3 2.81382 -0.09770 -0.19271 0.00000 -0.19271 2.62111 R4 2.03104 0.00773 0.01806 0.00000 0.01806 2.04910 R5 2.93760 -0.00798 0.05484 0.00000 0.05484 2.99244 R6 2.02724 0.00523 0.01046 0.00000 0.01046 2.03770 R7 2.03178 0.00730 0.01955 0.00000 0.01955 2.05133 R8 2.93184 -0.00021 0.04333 0.00000 0.04333 2.97517 R9 2.02941 0.00612 0.01481 0.00000 0.01481 2.04422 R10 2.03095 0.00822 0.01788 0.00000 0.01788 2.04882 R11 2.94804 -0.00442 0.07571 0.00000 0.07571 3.02375 R12 2.03009 0.00712 0.01616 0.00000 0.01616 2.04625 R13 2.82247 -0.09665 -0.17542 0.00000 -0.17542 2.64705 R14 2.03175 0.00575 0.01949 0.00000 0.01949 2.05124 R15 2.02536 0.00676 0.00671 0.00000 0.00671 2.03208 A1 1.91748 0.00130 0.01369 0.00000 0.00201 1.91949 A2 1.94871 0.02403 0.07615 0.00000 0.06797 2.01668 A3 1.95450 0.02793 0.08774 0.00000 0.07963 2.03413 A4 1.89688 0.00126 -0.02750 0.00000 -0.04278 1.85411 A5 2.04559 0.02953 0.26991 0.00000 0.25907 2.30466 A6 1.89869 0.00194 -0.02388 0.00000 -0.03828 1.86041 A7 1.91410 -0.00594 0.00694 0.00000 0.00353 1.91763 A8 1.86881 0.00024 -0.08365 0.00000 -0.08135 1.78746 A9 1.97484 0.00795 0.12842 0.00000 0.12772 2.10257 A10 1.91229 -0.00060 0.00330 0.00000 0.00155 1.91383 A11 1.89828 0.00186 -0.02471 0.00000 -0.02935 1.86893 A12 1.89475 -0.00371 -0.03177 0.00000 -0.02793 1.86682 A13 1.90833 0.00216 -0.00461 0.00000 0.00024 1.90857 A14 1.86333 -0.00043 -0.09462 0.00000 -0.09994 1.76339 A15 2.01297 0.00204 0.20468 0.00000 0.20402 2.21699 A16 1.91257 -0.00306 0.00388 0.00000 0.00002 1.91259 A17 1.85007 -0.00308 -0.12112 0.00000 -0.12216 1.72792 A18 1.91577 0.00211 0.01027 0.00000 0.01117 1.92694 A19 1.90729 0.00082 -0.00668 0.00000 -0.00936 1.89794 A20 2.04000 0.04171 0.25873 0.00000 0.25381 2.29381 A21 1.86690 -0.00468 -0.08746 0.00000 -0.09758 1.76933 A22 1.93889 0.01635 0.05651 0.00000 0.04563 1.98452 A23 1.97667 0.03365 0.13208 0.00000 0.12177 2.09844 A24 1.91655 0.00153 0.01183 0.00000 -0.00285 1.91369 D1 -0.97666 0.03381 0.14107 0.00000 0.14645 -0.83022 D2 -3.13710 0.00796 0.00898 0.00000 0.01111 -3.12599 D3 -3.13524 -0.00675 0.01271 0.00000 0.01057 -3.12467 D4 0.98751 -0.03261 -0.11938 0.00000 -0.12476 0.86274 D5 1.10402 0.01618 0.11364 0.00000 0.11660 1.22062 D6 -3.10562 0.01236 0.07195 0.00000 0.07587 -3.02975 D7 -1.01872 0.01266 0.05695 0.00000 0.05593 -0.96280 D8 -1.05550 -0.00938 -0.01661 0.00000 -0.01756 -1.07306 D9 1.01805 -0.01320 -0.05830 0.00000 -0.05828 0.95976 D10 3.10494 -0.01290 -0.07330 0.00000 -0.07823 3.02671 D11 -2.66251 -0.00036 0.09824 0.00000 0.09960 -2.56291 D12 -0.59486 -0.00308 0.04474 0.00000 0.04772 -0.54714 D13 1.53848 0.00065 0.12264 0.00000 0.11872 1.65720 D14 1.48906 0.00057 0.02380 0.00000 0.02519 1.51425 D15 -2.72647 -0.00216 -0.02969 0.00000 -0.02669 -2.75316 D16 -0.59313 0.00158 0.04821 0.00000 0.04431 -0.54882 D17 -0.59058 0.00236 0.05332 0.00000 0.05424 -0.53633 D18 1.47707 -0.00037 -0.00017 0.00000 0.00237 1.47944 D19 -2.67277 0.00337 0.07773 0.00000 0.07336 -2.59940 D20 2.37444 0.01449 0.08971 0.00000 0.08604 2.46049 D21 0.25219 -0.01007 0.03399 0.00000 0.02221 0.27440 D22 0.26038 0.01272 0.05036 0.00000 0.05919 0.31957 D23 -1.86188 -0.01184 -0.00535 0.00000 -0.00464 -1.86652 D24 -1.80373 0.01697 0.11093 0.00000 0.11794 -1.68579 D25 2.35720 -0.00759 0.05522 0.00000 0.05411 2.41131 D26 2.78526 0.00211 0.00887 0.00000 0.00025 2.78552 D27 -1.33142 0.04238 0.15308 0.00000 0.15349 -1.17793 D28 0.64201 -0.02399 -0.08884 0.00000 -0.08925 0.55276 D29 2.80851 0.01628 0.05537 0.00000 0.06399 2.87250 Item Value Threshold Converged? Maximum Force 0.097703 0.000450 NO RMS Force 0.021671 0.000300 NO Maximum Displacement 1.519103 0.001800 NO RMS Displacement 0.467116 0.001200 NO Predicted change in Energy=-3.385418D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.098416 -2.329822 -3.118463 2 1 0 -2.121995 -3.413594 -3.063791 3 1 0 -1.334557 -1.945761 -2.466965 4 6 0 -3.333567 -1.701125 -3.063710 5 1 0 -3.972410 -2.226418 -3.764944 6 6 0 -3.750485 -0.174817 -3.127950 7 1 0 -3.584798 0.208883 -4.121965 8 1 0 -4.816117 -0.215263 -2.925115 9 6 0 -3.130543 0.865121 -2.121512 10 1 0 -3.864727 1.626749 -1.895479 11 1 0 -2.973679 0.241198 -1.248825 12 6 0 -1.860962 1.806926 -2.369475 13 1 0 -2.055755 2.776682 -1.928856 14 6 0 -1.189840 2.167353 -3.544980 15 1 0 -0.598671 3.072734 -3.449864 16 1 0 -0.636680 1.431030 -4.100114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085406 0.000000 3 H 1.074911 1.769405 0.000000 4 C 1.387032 2.097727 2.100475 0.000000 5 H 1.985065 2.307604 2.953267 1.084335 0.000000 6 C 2.715413 3.625710 3.067548 1.583529 2.159648 7 H 3.108275 4.047452 3.527762 2.197988 2.491666 8 H 3.448861 4.184118 3.914816 2.103556 2.337071 9 C 3.502408 4.495828 3.353500 2.741273 3.601004 10 H 4.502222 5.459591 4.414883 3.566741 4.284087 11 H 3.297238 4.168570 2.992219 2.682526 3.662984 12 C 4.210707 5.272954 3.790682 3.867422 4.761661 13 H 5.243412 6.293805 4.807406 4.792854 5.663550 14 C 4.607821 5.678682 4.254500 4.448855 5.205411 15 H 5.616643 6.673981 5.166519 5.515297 6.289865 16 H 4.152628 5.172089 3.815354 4.261189 4.961487 6 7 8 9 10 6 C 0.000000 7 H 1.078306 0.000000 8 H 1.085518 1.768755 0.000000 9 C 1.574394 2.153789 2.157352 0.000000 10 H 2.185790 2.654420 2.314801 1.081755 0.000000 11 H 2.075477 2.937591 2.532367 1.084191 1.769712 12 C 2.841283 2.931992 3.623662 1.600099 2.066933 13 H 3.608501 3.706925 4.190926 2.201442 2.143791 14 C 3.495223 3.147117 4.383033 2.736494 3.188751 15 H 4.536976 4.191696 5.373373 3.612263 3.895395 16 H 3.635881 3.191477 4.643123 3.233337 3.913951 11 12 13 14 15 11 H 0.000000 12 C 2.223848 0.000000 13 H 2.780954 1.082827 0.000000 14 C 3.487762 1.400759 1.932084 0.000000 15 H 4.301492 2.088753 2.127018 1.085469 0.000000 16 H 3.873901 2.152969 2.922142 1.075329 1.766201 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.209959 -1.141673 -0.262752 2 1 0 3.249012 -1.387027 -0.458400 3 1 0 1.586874 -1.529380 -1.048170 4 6 0 1.968192 0.165827 0.132026 5 1 0 2.692078 0.386774 0.908527 6 6 0 0.635907 0.925477 0.526375 7 1 0 0.271182 0.558715 1.472528 8 1 0 0.976052 1.950199 0.638606 9 6 0 -0.589291 0.953889 -0.461957 10 1 0 -1.113197 1.894419 -0.356498 11 1 0 -0.083415 0.925189 -1.420464 12 6 0 -1.847548 -0.034592 -0.465395 13 1 0 -2.738826 0.537473 -0.690963 14 6 0 -2.328760 -0.925672 0.502353 15 1 0 -3.371072 -1.196471 0.366350 16 1 0 -1.759454 -1.799432 0.764586 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8629360 1.7688321 1.5287035 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 208.3770474965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.23D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999309 0.017432 0.031002 0.010793 Ang= 4.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722231. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.566146353 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0039 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 -0.055897478 0.020195459 0.085387163 2 1 0.004048664 0.003596776 -0.024599719 3 1 0.015354759 0.008512379 -0.013619844 4 6 0.054425742 0.004555184 -0.085464791 5 1 -0.021673295 -0.004903913 0.020238791 6 6 0.019306489 -0.004323849 0.013432649 7 1 -0.003487787 -0.007892411 -0.008064824 8 1 0.000897810 0.008092163 -0.002233005 9 6 0.026888913 -0.017440013 0.014181622 10 1 -0.006743962 -0.007375244 0.001760626 11 1 0.002054201 0.012933982 0.010870923 12 6 -0.035789730 0.045446083 -0.093121146 13 1 -0.000418014 -0.011139341 0.030009645 14 6 0.032503985 -0.049598160 0.081278639 15 1 -0.011754292 0.003139728 -0.008031266 16 1 -0.019716006 -0.003798824 -0.022025463 ------------------------------------------------------------------- Cartesian Forces: Max 0.093121146 RMS 0.032214067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055421363 RMS 0.017564119 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.00237 0.00243 Eigenvalues --- 0.01257 0.01417 0.02686 0.02735 0.02955 Eigenvalues --- 0.03279 0.05095 0.05250 0.10332 0.11274 Eigenvalues --- 0.13381 0.13529 0.14040 0.14202 0.15959 Eigenvalues --- 0.16000 0.16000 0.16096 0.21866 0.22227 Eigenvalues --- 0.23026 0.23608 0.27365 0.28519 0.28519 Eigenvalues --- 0.28519 0.30125 0.37179 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37502 RFO step: Lambda=-9.70741360D-02 EMin= 2.35305889D-03 Quartic linear search produced a step of 0.09065. Iteration 1 RMS(Cart)= 0.20980851 RMS(Int)= 0.01723563 Iteration 2 RMS(Cart)= 0.01996091 RMS(Int)= 0.00652004 Iteration 3 RMS(Cart)= 0.00043971 RMS(Int)= 0.00650538 Iteration 4 RMS(Cart)= 0.00000349 RMS(Int)= 0.00650538 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00650538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05112 -0.00492 0.00176 -0.01080 -0.00904 2.04208 R2 2.03129 0.00570 0.00056 0.01198 0.01255 2.04383 R3 2.62111 -0.04900 -0.01747 -0.12265 -0.14012 2.48099 R4 2.04910 0.00206 0.00164 0.00368 0.00531 2.05441 R5 2.99244 -0.03252 0.00497 -0.08606 -0.08109 2.91135 R6 2.03770 0.00409 0.00095 0.00808 0.00903 2.04673 R7 2.05133 -0.00160 0.00177 -0.00388 -0.00210 2.04923 R8 2.97517 -0.01395 0.00393 -0.03792 -0.03400 2.94118 R9 2.04422 -0.00025 0.00134 -0.00091 0.00043 2.04465 R10 2.04882 0.00160 0.00162 0.00285 0.00447 2.05329 R11 3.02375 -0.03545 0.00686 -0.09435 -0.08749 2.93626 R12 2.04625 0.00231 0.00146 0.00427 0.00573 2.05198 R13 2.64705 -0.05542 -0.01590 -0.13970 -0.15560 2.49145 R14 2.05124 -0.00449 0.00177 -0.00990 -0.00813 2.04310 R15 2.03208 0.00383 0.00061 0.00807 0.00868 2.04076 A1 1.91949 0.00227 0.00018 0.06212 0.03852 1.95801 A2 2.01668 0.01311 0.00616 0.08760 0.07254 2.08921 A3 2.03413 0.01930 0.00722 0.11032 0.09645 2.13058 A4 1.85411 0.02314 -0.00388 0.11489 0.10802 1.96213 A5 2.30466 -0.02400 0.02349 -0.06538 -0.04486 2.25979 A6 1.86041 0.00545 -0.00347 0.04371 0.03634 1.89675 A7 1.91763 -0.00298 0.00032 -0.02453 -0.02377 1.89386 A8 1.78746 0.01423 -0.00737 0.05816 0.05110 1.83856 A9 2.10257 -0.02228 0.01158 -0.07273 -0.06094 2.04162 A10 1.91383 -0.00534 0.00014 -0.01850 -0.01847 1.89536 A11 1.86893 0.01647 -0.00266 0.06017 0.05662 1.92556 A12 1.86682 -0.00019 -0.00253 -0.00259 -0.00438 1.86244 A13 1.90857 0.00319 0.00002 0.00093 0.00175 1.91032 A14 1.76339 0.02817 -0.00906 0.10502 0.09546 1.85884 A15 2.21699 -0.04729 0.01849 -0.15258 -0.13332 2.08366 A16 1.91259 -0.01006 0.00000 -0.03373 -0.03490 1.87770 A17 1.72792 0.02323 -0.01107 0.08106 0.06918 1.79710 A18 1.92694 0.00261 0.00101 -0.00262 0.00080 1.92773 A19 1.89794 -0.00472 -0.00085 0.00619 0.00101 1.89894 A20 2.29381 -0.01613 0.02301 -0.03962 -0.01952 2.27429 A21 1.76933 0.02800 -0.00885 0.14254 0.13077 1.90010 A22 1.98452 0.01043 0.00414 0.07576 0.06096 2.04547 A23 2.09844 0.01641 0.01104 0.09560 0.08810 2.18654 A24 1.91369 0.00284 -0.00026 0.05976 0.03859 1.95229 D1 -0.83022 0.02909 0.01328 0.26165 0.28079 -0.54943 D2 -3.12599 0.01397 0.00101 0.09277 0.09721 -3.02878 D3 -3.12467 -0.00954 0.00096 -0.04934 -0.05182 3.10670 D4 0.86274 -0.02466 -0.01131 -0.21822 -0.23539 0.62735 D5 1.22062 0.01156 0.01057 0.10245 0.11346 1.33408 D6 -3.02975 0.01148 0.00688 0.10067 0.10767 -2.92208 D7 -0.96280 0.00978 0.00507 0.10179 0.10557 -0.85723 D8 -1.07306 -0.00942 -0.00159 -0.09030 -0.09096 -1.16402 D9 0.95976 -0.00950 -0.00528 -0.09208 -0.09676 0.86301 D10 3.02671 -0.01120 -0.00709 -0.09096 -0.09886 2.92786 D11 -2.56291 -0.00580 0.00903 -0.03328 -0.02439 -2.58730 D12 -0.54714 -0.00233 0.00433 -0.02031 -0.01509 -0.56223 D13 1.65720 -0.00571 0.01076 -0.03232 -0.02366 1.63354 D14 1.51425 0.00084 0.00228 0.00320 0.00622 1.52047 D15 -2.75316 0.00430 -0.00242 0.01617 0.01552 -2.73764 D16 -0.54882 0.00093 0.00402 0.00416 0.00695 -0.54187 D17 -0.53633 -0.00116 0.00492 -0.00431 0.00094 -0.53539 D18 1.47944 0.00230 0.00021 0.00866 0.01024 1.48968 D19 -2.59940 -0.00107 0.00665 -0.00336 0.00167 -2.59774 D20 2.46049 0.01088 0.00780 0.10428 0.10959 2.57008 D21 0.27440 -0.01346 0.00201 -0.10372 -0.10338 0.17102 D22 0.31957 0.01495 0.00537 0.12460 0.13067 0.45024 D23 -1.86652 -0.00940 -0.00042 -0.08340 -0.08230 -1.94882 D24 -1.68579 0.01410 0.01069 0.12415 0.13540 -1.55039 D25 2.41131 -0.01025 0.00490 -0.08385 -0.07757 2.33373 D26 2.78552 -0.00518 0.00002 -0.00422 -0.00651 2.77901 D27 -1.17793 0.03072 0.01391 0.29321 0.31270 -0.86524 D28 0.55276 -0.01798 -0.00809 -0.15879 -0.17245 0.38031 D29 2.87250 0.01791 0.00580 0.13865 0.14675 3.01925 Item Value Threshold Converged? Maximum Force 0.055421 0.000450 NO RMS Force 0.017564 0.000300 NO Maximum Displacement 0.666318 0.001800 NO RMS Displacement 0.218727 0.001200 NO Predicted change in Energy=-7.669780D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.062920 -2.066207 -3.028390 2 1 0 -1.906339 -3.131262 -3.122664 3 1 0 -1.300352 -1.593161 -2.424678 4 6 0 -3.276605 -1.575714 -3.128620 5 1 0 -3.903786 -2.155218 -3.801456 6 6 0 -3.739422 -0.106716 -3.165336 7 1 0 -3.531213 0.294900 -4.149419 8 1 0 -4.814310 -0.140997 -3.026149 9 6 0 -3.175643 0.838847 -2.065128 10 1 0 -3.912322 1.594884 -1.827646 11 1 0 -3.033250 0.228927 -1.177251 12 6 0 -1.899821 1.675499 -2.359401 13 1 0 -1.969115 2.618739 -1.825932 14 6 0 -1.250649 1.871810 -3.490003 15 1 0 -0.608700 2.739900 -3.546911 16 1 0 -0.938754 1.095644 -4.173025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080624 0.000000 3 H 1.081550 1.794481 0.000000 4 C 1.312883 2.073016 2.097955 0.000000 5 H 1.998585 2.324482 2.998216 1.087147 0.000000 6 C 2.582444 3.536933 2.950789 1.540618 2.151284 7 H 2.997902 3.928490 3.393560 2.146172 2.502592 8 H 3.358063 4.172205 3.849474 2.105576 2.342486 9 C 3.256588 4.300149 3.092031 2.640325 3.536871 10 H 4.273835 5.295045 4.164429 3.485594 4.237838 11 H 3.104174 4.042948 2.806959 2.669043 3.650813 12 C 3.804538 4.866988 3.323818 3.613533 4.557389 13 H 4.837709 5.894741 4.306489 4.582572 5.516912 14 C 4.047326 5.059210 3.625385 4.015037 4.832504 15 H 5.047998 6.027802 4.529151 5.090895 5.906316 16 H 3.545594 4.461638 3.227560 3.700336 4.415607 6 7 8 9 10 6 C 0.000000 7 H 1.083082 0.000000 8 H 1.084404 1.760136 0.000000 9 C 1.556405 2.183250 2.137495 0.000000 10 H 2.171349 2.688091 2.294183 1.081983 0.000000 11 H 2.136309 3.014316 2.593731 1.086556 1.749749 12 C 2.685136 2.787770 3.498351 1.553803 2.083128 13 H 3.515125 3.638540 4.141473 2.163548 2.196437 14 C 3.195930 2.849991 4.119009 2.608234 3.150337 15 H 4.248558 3.857736 5.124247 3.521204 3.896261 16 H 3.210117 2.713410 4.226647 3.084291 3.819968 11 12 13 14 15 11 H 0.000000 12 C 2.185111 0.000000 13 H 2.695250 1.085860 0.000000 14 C 3.350456 1.318417 1.960415 0.000000 15 H 4.218852 2.051858 2.197084 1.081164 0.000000 16 H 3.756697 2.132866 2.981662 1.079922 1.790121 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 1.939294 -1.076783 -0.357105 2 1 0 2.914345 -1.524814 -0.484743 3 1 0 1.217187 -1.461803 -1.064263 4 6 0 1.838840 0.127481 0.156041 5 1 0 2.627563 0.339594 0.873547 6 6 0 0.579732 0.918664 0.558756 7 1 0 0.210962 0.523595 1.497370 8 1 0 0.919620 1.935522 0.721261 9 6 0 -0.571473 0.993191 -0.486025 10 1 0 -1.091665 1.936241 -0.382372 11 1 0 -0.100688 0.983895 -1.465248 12 6 0 -1.722953 -0.048420 -0.427321 13 1 0 -2.641398 0.426131 -0.759512 14 6 0 -2.015439 -0.945419 0.493585 15 1 0 -3.027538 -1.325311 0.509551 16 1 0 -1.316396 -1.645332 0.926821 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7829125 2.1267506 1.8043629 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 216.9885182048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.006487 -0.010340 -0.003088 Ang= -1.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723116. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.635966593 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0020 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 0.009303310 -0.014284187 0.059917322 2 1 0.001963765 0.004810509 -0.013303028 3 1 0.002296460 0.006438315 -0.011978976 4 6 -0.002230602 0.020020773 -0.070629673 5 1 -0.010517935 -0.004856438 0.017723801 6 6 0.004979108 -0.004615594 0.021580342 7 1 -0.001382880 -0.001252559 -0.000992068 8 1 -0.000737608 0.003718646 -0.002940752 9 6 0.023720977 -0.016389891 0.003685871 10 1 -0.003208943 -0.001825240 -0.000165886 11 1 -0.000760921 0.004433139 0.002693646 12 6 -0.056939389 0.037967676 -0.018946449 13 1 0.006970963 -0.010800562 0.017117664 14 6 0.051335069 -0.025070109 0.007311280 15 1 -0.005431059 0.000242703 -0.003826696 16 1 -0.019360314 0.001462818 -0.007246400 ------------------------------------------------------------------- Cartesian Forces: Max 0.070629673 RMS 0.020834014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024135361 RMS 0.008661834 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.98D-02 DEPred=-7.67D-02 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 7.72D-01 DXNew= 8.4853D-01 2.3157D+00 Trust test= 9.10D-01 RLast= 7.72D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.00239 0.00241 Eigenvalues --- 0.00900 0.00999 0.01087 0.01810 0.03309 Eigenvalues --- 0.03561 0.05182 0.05253 0.09880 0.10258 Eigenvalues --- 0.13263 0.13570 0.14476 0.14700 0.15923 Eigenvalues --- 0.15989 0.16009 0.16257 0.19855 0.22105 Eigenvalues --- 0.22271 0.22889 0.27461 0.28511 0.28519 Eigenvalues --- 0.28532 0.34675 0.37169 0.37217 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37379 0.37877 RFO step: Lambda=-4.47696481D-02 EMin= 2.33708815D-03 Quartic linear search produced a step of 0.61226. Iteration 1 RMS(Cart)= 0.25894151 RMS(Int)= 0.04717301 Iteration 2 RMS(Cart)= 0.04936306 RMS(Int)= 0.01106823 Iteration 3 RMS(Cart)= 0.00362826 RMS(Int)= 0.01042369 Iteration 4 RMS(Cart)= 0.00002515 RMS(Int)= 0.01042366 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.01042366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04208 -0.00330 -0.00553 -0.00517 -0.01071 2.03138 R2 2.04383 -0.00225 0.00768 -0.01590 -0.00821 2.03562 R3 2.48099 0.01632 -0.08579 0.17782 0.09203 2.57302 R4 2.05441 -0.00231 0.00325 -0.01312 -0.00986 2.04455 R5 2.91135 -0.01176 -0.04965 0.00448 -0.04517 2.86618 R6 2.04673 0.00017 0.00553 -0.00761 -0.00208 2.04465 R7 2.04923 0.00024 -0.00129 0.00101 -0.00028 2.04894 R8 2.94118 -0.00695 -0.02081 -0.00995 -0.03077 2.91041 R9 2.04465 0.00087 0.00026 0.00153 0.00180 2.04645 R10 2.05329 -0.00039 0.00274 -0.00582 -0.00308 2.05021 R11 2.93626 -0.01613 -0.05356 -0.01087 -0.06444 2.87182 R12 2.05198 -0.00142 0.00351 -0.01039 -0.00688 2.04509 R13 2.49145 0.01282 -0.09527 0.17351 0.07824 2.56969 R14 2.04310 -0.00283 -0.00498 -0.00436 -0.00934 2.03376 R15 2.04076 -0.00206 0.00532 -0.01243 -0.00711 2.03364 A1 1.95801 0.00296 0.02359 0.05487 0.04485 2.00286 A2 2.08921 0.00413 0.04441 0.02475 0.03579 2.12501 A3 2.13058 0.00262 0.05905 -0.00731 0.01837 2.14896 A4 1.96213 0.01199 0.06614 0.05083 0.10363 2.06575 A5 2.25979 -0.01441 -0.02747 -0.03700 -0.07782 2.18197 A6 1.89675 0.00790 0.02225 0.08988 0.09803 1.99478 A7 1.89386 0.00049 -0.01455 0.00436 -0.01099 1.88287 A8 1.83856 0.00682 0.03129 0.02938 0.06153 1.90008 A9 2.04162 -0.01019 -0.03731 -0.01951 -0.05699 1.98463 A10 1.89536 -0.00293 -0.01131 -0.00883 -0.02008 1.87528 A11 1.92556 0.00359 0.03467 -0.03418 -0.00123 1.92432 A12 1.86244 0.00260 -0.00268 0.03263 0.03115 1.89359 A13 1.91032 0.00192 0.00107 0.00715 0.00963 1.91995 A14 1.85884 0.00938 0.05844 -0.01364 0.04425 1.90309 A15 2.08366 -0.01956 -0.08163 -0.02634 -0.10700 1.97667 A16 1.87770 -0.00381 -0.02136 0.00616 -0.01676 1.86094 A17 1.79710 0.00961 0.04236 0.01794 0.05960 1.85670 A18 1.92773 0.00308 0.00049 0.01277 0.01488 1.94261 A19 1.89894 0.00429 0.00062 0.10203 0.08513 1.98407 A20 2.27429 -0.01199 -0.01195 -0.03389 -0.06176 2.21252 A21 1.90010 0.01484 0.08006 0.06667 0.13110 2.03119 A22 2.04547 0.00727 0.03732 0.05022 0.05855 2.10403 A23 2.18654 -0.00202 0.05394 -0.03764 -0.01267 2.17387 A24 1.95229 0.00311 0.02363 0.05143 0.04584 1.99813 D1 -0.54943 0.01902 0.17192 0.17897 0.35458 -0.19485 D2 -3.02878 0.00444 0.05952 -0.04619 0.01297 -3.01581 D3 3.10670 -0.00392 -0.03173 -0.00123 -0.03260 3.07410 D4 0.62735 -0.01849 -0.14412 -0.22639 -0.37421 0.25314 D5 1.33408 0.00760 0.06947 0.09868 0.16870 1.50278 D6 -2.92208 0.00790 0.06592 0.10545 0.17157 -2.75051 D7 -0.85723 0.01017 0.06463 0.15665 0.21995 -0.63728 D8 -1.16402 -0.00813 -0.05569 -0.11085 -0.16561 -1.32963 D9 0.86301 -0.00783 -0.05924 -0.10408 -0.16274 0.70027 D10 2.92786 -0.00556 -0.06053 -0.05288 -0.11435 2.81350 D11 -2.58730 -0.00413 -0.01493 -0.04546 -0.06012 -2.64742 D12 -0.56223 -0.00260 -0.00924 -0.04197 -0.05019 -0.61243 D13 1.63354 -0.00492 -0.01449 -0.05702 -0.07279 1.56075 D14 1.52047 0.00022 0.00381 -0.00593 -0.00180 1.51868 D15 -2.73764 0.00175 0.00950 -0.00244 0.00813 -2.72951 D16 -0.54187 -0.00057 0.00425 -0.01750 -0.01446 -0.55633 D17 -0.53539 0.00030 0.00058 0.00405 0.00483 -0.53057 D18 1.48968 0.00183 0.00627 0.00753 0.01475 1.50443 D19 -2.59774 -0.00049 0.00102 -0.00752 -0.00784 -2.60558 D20 2.57008 0.00962 0.06710 0.14895 0.21327 2.78335 D21 0.17102 -0.00900 -0.06329 -0.09775 -0.16200 0.00903 D22 0.45024 0.01144 0.08000 0.14145 0.22198 0.67222 D23 -1.94882 -0.00718 -0.05039 -0.10525 -0.15329 -2.10210 D24 -1.55039 0.00955 0.08290 0.11971 0.20212 -1.34827 D25 2.33373 -0.00907 -0.04749 -0.12700 -0.17314 2.16059 D26 2.77901 0.00315 -0.00399 0.15708 0.15535 2.93436 D27 -0.86524 0.02414 0.19145 0.32565 0.52243 -0.34280 D28 0.38031 -0.01217 -0.10558 -0.10078 -0.21170 0.16861 D29 3.01925 0.00882 0.08985 0.06779 0.15538 -3.10855 Item Value Threshold Converged? Maximum Force 0.024135 0.000450 NO RMS Force 0.008662 0.000300 NO Maximum Displacement 0.878572 0.001800 NO RMS Displacement 0.275815 0.001200 NO Predicted change in Energy=-5.653191D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.959919 -1.795859 -2.909482 2 1 0 -1.590482 -2.792145 -3.072172 3 1 0 -1.296859 -1.154029 -2.353810 4 6 0 -3.225705 -1.435144 -3.258165 5 1 0 -3.803217 -2.114364 -3.871116 6 6 0 -3.772998 -0.021517 -3.207605 7 1 0 -3.520634 0.465962 -4.139999 8 1 0 -4.854606 -0.066269 -3.146547 9 6 0 -3.250108 0.802800 -2.016358 10 1 0 -3.981591 1.549347 -1.732905 11 1 0 -3.126798 0.148228 -1.159975 12 6 0 -1.966686 1.555818 -2.325052 13 1 0 -1.779576 2.387414 -1.658244 14 6 0 -1.291756 1.564250 -3.505520 15 1 0 -0.502523 2.274980 -3.679378 16 1 0 -1.399747 0.820404 -4.275680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074958 0.000000 3 H 1.077203 1.812645 0.000000 4 C 1.361584 2.133072 2.148798 0.000000 5 H 2.103315 2.448242 3.083228 1.081927 0.000000 6 C 2.554295 3.529602 2.853561 1.516716 2.195716 7 H 3.010953 3.934590 3.280247 2.116322 2.609643 8 H 3.380370 4.253285 3.803843 2.130633 2.413527 9 C 3.035670 4.097893 2.785361 2.559507 3.500843 10 H 4.081899 5.134159 3.860253 3.435836 4.245768 11 H 2.863889 3.829172 2.543579 2.630448 3.595435 12 C 3.402256 4.427697 2.791553 3.376639 4.385590 13 H 4.370114 5.372409 3.641242 4.388962 5.409060 14 C 3.477361 4.388075 2.952203 3.577389 4.469150 15 H 4.391865 5.218056 3.761144 4.621490 5.495242 16 H 3.004184 3.812521 2.757273 3.075217 3.814866 6 7 8 9 10 6 C 0.000000 7 H 1.081981 0.000000 8 H 1.084255 1.746338 0.000000 9 C 1.540124 2.167140 2.146398 0.000000 10 H 2.164686 2.679608 2.317489 1.082933 0.000000 11 H 2.153875 3.022682 2.641553 1.084925 1.738406 12 C 2.555317 2.626133 3.412639 1.519704 2.100124 13 H 3.489584 3.589201 4.206117 2.191281 2.357286 14 C 2.959725 2.564507 3.934636 2.575375 3.221428 15 H 4.023988 3.548762 4.970512 3.533013 4.052063 16 H 2.735313 2.154577 3.741281 2.920391 3.696347 11 12 13 14 15 11 H 0.000000 12 C 2.164388 0.000000 13 H 2.660307 1.082217 0.000000 14 C 3.297587 1.359819 2.080384 0.000000 15 H 4.213940 2.120181 2.393426 1.076221 0.000000 16 H 3.625210 2.160372 3.074209 1.076158 1.810077 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 1.628284 -1.078957 -0.491671 2 1 0 2.477103 -1.726035 -0.619466 3 1 0 0.756766 -1.360883 -1.058539 4 6 0 1.710858 0.079343 0.219268 5 1 0 2.598275 0.256127 0.812399 6 6 0 0.533935 0.966421 0.577558 7 1 0 0.101929 0.590478 1.495555 8 1 0 0.897696 1.968382 0.775951 9 6 0 -0.539772 1.045612 -0.523743 10 1 0 -1.056123 1.996005 -0.470077 11 1 0 -0.055115 1.010032 -1.493745 12 6 0 -1.606747 -0.029434 -0.399888 13 1 0 -2.525909 0.208598 -0.919191 14 6 0 -1.685698 -0.991338 0.558034 15 1 0 -2.577939 -1.583239 0.666716 16 1 0 -0.861843 -1.309348 1.173053 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3013688 2.5923017 2.1320417 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 222.5949774695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 0.002389 -0.017466 -0.000009 Ang= 2.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.672363212 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0029 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 -0.046568293 0.006577895 0.003950268 2 1 -0.003085071 0.000333757 -0.002937357 3 1 -0.003873174 0.001686652 -0.004939150 4 6 0.055937345 -0.008270052 -0.014650364 5 1 0.000039588 -0.001737017 0.008635276 6 6 -0.005840947 -0.008449665 0.012895748 7 1 -0.003119701 0.002080215 -0.000432297 8 1 -0.000576608 -0.000987857 -0.000858155 9 6 0.010962943 -0.003753356 -0.003941053 10 1 -0.001929610 0.001430690 -0.000714125 11 1 0.000820030 0.000706033 0.000525539 12 6 0.007212294 0.024842768 -0.049708830 13 1 0.006060348 -0.008191909 0.003108356 14 6 -0.008783417 -0.008350157 0.043213398 15 1 -0.001510755 -0.000130561 0.002804214 16 1 -0.005744971 0.002212563 0.003048531 ------------------------------------------------------------------- Cartesian Forces: Max 0.055937345 RMS 0.015511078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053043901 RMS 0.009744478 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.64D-02 DEPred=-5.65D-02 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 1.07D+00 DXNew= 1.4270D+00 3.2114D+00 Trust test= 6.44D-01 RLast= 1.07D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00241 0.00245 Eigenvalues --- 0.00293 0.00379 0.00435 0.02569 0.03847 Eigenvalues --- 0.03898 0.05232 0.05269 0.09358 0.09413 Eigenvalues --- 0.12901 0.13167 0.14561 0.15546 0.15638 Eigenvalues --- 0.15994 0.16008 0.16316 0.17980 0.21992 Eigenvalues --- 0.22224 0.22356 0.26865 0.28518 0.28525 Eigenvalues --- 0.28541 0.37144 0.37210 0.37224 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37332 Eigenvalues --- 0.37441 0.50738 RFO step: Lambda=-2.51295574D-02 EMin= 2.36550959D-03 Quartic linear search produced a step of 0.08208. Iteration 1 RMS(Cart)= 0.07671404 RMS(Int)= 0.00548764 Iteration 2 RMS(Cart)= 0.00603755 RMS(Int)= 0.00308286 Iteration 3 RMS(Cart)= 0.00001980 RMS(Int)= 0.00308281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00308281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03138 -0.00093 -0.00088 -0.00556 -0.00644 2.02494 R2 2.03562 -0.00393 -0.00067 -0.01229 -0.01296 2.02266 R3 2.57302 -0.05304 0.00755 -0.11987 -0.11232 2.46070 R4 2.04455 -0.00382 -0.00081 -0.01107 -0.01188 2.03266 R5 2.86618 0.00253 -0.00371 0.00209 -0.00161 2.86456 R6 2.04465 0.00058 -0.00017 0.00149 0.00132 2.04597 R7 2.04894 0.00057 -0.00002 0.00019 0.00017 2.04911 R8 2.91041 0.00581 -0.00253 0.01445 0.01192 2.92234 R9 2.04645 0.00210 0.00015 0.00441 0.00456 2.05101 R10 2.05021 0.00008 -0.00025 -0.00124 -0.00150 2.04871 R11 2.87182 0.00231 -0.00529 -0.00229 -0.00758 2.86424 R12 2.04509 -0.00333 -0.00057 -0.00925 -0.00981 2.03528 R13 2.56969 -0.05059 0.00642 -0.11556 -0.10914 2.46054 R14 2.03376 -0.00165 -0.00077 -0.00692 -0.00769 2.02608 R15 2.03364 -0.00313 -0.00058 -0.01034 -0.01092 2.02272 A1 2.00286 0.00528 0.00368 0.03571 0.03752 2.04038 A2 2.12501 -0.00246 0.00294 -0.01609 -0.01502 2.10999 A3 2.14896 -0.00246 0.00151 -0.01850 -0.01886 2.13009 A4 2.06575 -0.00360 0.00851 0.01073 0.01169 2.07744 A5 2.18197 0.00463 -0.00639 0.01986 0.00598 2.18795 A6 1.99478 0.00102 0.00805 0.01839 0.01893 2.01371 A7 1.88287 -0.00048 -0.00090 0.00413 0.00322 1.88609 A8 1.90008 -0.00324 0.00505 -0.00715 -0.00228 1.89780 A9 1.98463 0.00697 -0.00468 0.02423 0.01942 2.00405 A10 1.87528 -0.00022 -0.00165 -0.01532 -0.01695 1.85833 A11 1.92432 -0.00302 -0.00010 -0.01619 -0.01639 1.90793 A12 1.89359 -0.00038 0.00256 0.00806 0.01055 1.90414 A13 1.91995 -0.00507 0.00079 -0.01982 -0.01927 1.90068 A14 1.90309 -0.00382 0.00363 -0.00823 -0.00441 1.89868 A15 1.97667 0.01620 -0.00878 0.05586 0.04715 2.02381 A16 1.86094 0.00236 -0.00138 0.00198 0.00037 1.86131 A17 1.85670 -0.00393 0.00489 -0.00044 0.00443 1.86113 A18 1.94261 -0.00653 0.00122 -0.03243 -0.03118 1.91143 A19 1.98407 0.00027 0.00699 0.02051 0.01514 1.99921 A20 2.21252 0.00433 -0.00507 0.01929 0.00197 2.21449 A21 2.03119 -0.00178 0.01076 0.03668 0.03526 2.06645 A22 2.10403 -0.00057 0.00481 0.00114 0.00447 2.10850 A23 2.17387 -0.00418 -0.00104 -0.03744 -0.03996 2.13391 A24 1.99813 0.00501 0.00376 0.03158 0.03386 2.03199 D1 -0.19485 0.00521 0.02910 0.07149 0.10062 -0.09423 D2 -3.01581 -0.00273 0.00106 -0.11951 -0.11835 -3.13416 D3 3.07410 0.00122 -0.00268 0.05772 0.05494 3.12904 D4 0.25314 -0.00672 -0.03071 -0.13328 -0.16403 0.08911 D5 1.50278 0.00506 0.01385 0.12275 0.13689 1.63966 D6 -2.75051 0.00283 0.01408 0.10309 0.11742 -2.63309 D7 -0.63728 0.00464 0.01805 0.12434 0.14255 -0.49473 D8 -1.32963 -0.00181 -0.01359 -0.06017 -0.07393 -1.40356 D9 0.70027 -0.00404 -0.01336 -0.07982 -0.09340 0.60687 D10 2.81350 -0.00223 -0.00939 -0.05857 -0.06827 2.74523 D11 -2.64742 0.00162 -0.00493 -0.01568 -0.02078 -2.66820 D12 -0.61243 -0.00063 -0.00412 -0.02933 -0.03352 -0.64595 D13 1.56075 -0.00046 -0.00597 -0.03790 -0.04386 1.51689 D14 1.51868 -0.00040 -0.00015 -0.02602 -0.02624 1.49244 D15 -2.72951 -0.00264 0.00067 -0.03967 -0.03898 -2.76849 D16 -0.55633 -0.00248 -0.00119 -0.04823 -0.04932 -0.60565 D17 -0.53057 0.00180 0.00040 -0.00306 -0.00269 -0.53326 D18 1.50443 -0.00045 0.00121 -0.01671 -0.01544 1.48899 D19 -2.60558 -0.00028 -0.00064 -0.02528 -0.02578 -2.63136 D20 2.78335 0.00416 0.01750 0.12759 0.14479 2.92814 D21 0.00903 -0.00435 -0.01330 -0.12425 -0.13677 -0.12775 D22 0.67222 0.00339 0.01822 0.11897 0.13658 0.80880 D23 -2.10210 -0.00512 -0.01258 -0.13287 -0.14498 -2.24709 D24 -1.34827 0.00621 0.01659 0.13355 0.14943 -1.19884 D25 2.16059 -0.00231 -0.01421 -0.11829 -0.13213 2.02846 D26 2.93436 0.00494 0.01275 0.19608 0.20995 -3.13888 D27 -0.34280 0.00776 0.04288 0.15415 0.19832 -0.14448 D28 0.16861 -0.00418 -0.01738 -0.05859 -0.07726 0.09135 D29 -3.10855 -0.00136 0.01275 -0.10053 -0.08889 3.08574 Item Value Threshold Converged? Maximum Force 0.053044 0.000450 NO RMS Force 0.009744 0.000300 NO Maximum Displacement 0.209394 0.001800 NO RMS Displacement 0.077690 0.001200 NO Predicted change in Energy=-1.695701D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.979071 -1.754822 -2.937306 2 1 0 -1.617524 -2.757168 -3.050465 3 1 0 -1.335770 -1.061576 -2.436095 4 6 0 -3.182148 -1.431267 -3.316131 5 1 0 -3.783077 -2.162862 -3.826672 6 6 0 -3.792144 -0.047439 -3.212389 7 1 0 -3.631440 0.461770 -4.154237 8 1 0 -4.865576 -0.147780 -3.096311 9 6 0 -3.237618 0.821768 -2.059810 10 1 0 -3.999439 1.533648 -1.758425 11 1 0 -3.050076 0.185853 -1.202032 12 6 0 -1.992520 1.626357 -2.375544 13 1 0 -1.744339 2.373550 -1.640636 14 6 0 -1.273826 1.560967 -3.459322 15 1 0 -0.404971 2.177431 -3.580064 16 1 0 -1.433662 0.811446 -4.206569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071550 0.000000 3 H 1.070345 1.825341 0.000000 4 C 1.302148 2.068004 2.078520 0.000000 5 H 2.052293 2.375987 3.022557 1.075639 0.000000 6 C 2.505606 3.478193 2.768552 1.515862 2.202826 7 H 3.020683 3.954205 3.246952 2.118461 2.649337 8 H 3.307534 4.166636 3.705461 2.128284 2.401206 9 C 2.998792 4.051529 2.702888 2.580230 3.511032 10 H 4.035552 5.074839 3.780153 3.447482 4.241302 11 H 2.815039 3.759027 2.453127 2.664946 3.597567 12 C 3.427554 4.451004 2.767665 3.413061 4.435093 13 H 4.333579 5.322403 3.549616 4.399001 5.432701 14 C 3.429916 4.351044 2.815770 3.551853 4.505351 15 H 4.284103 5.108917 3.558963 4.561258 5.505503 16 H 2.914486 3.755714 2.579219 2.979907 3.809275 6 7 8 9 10 6 C 0.000000 7 H 1.082680 0.000000 8 H 1.084343 1.736045 0.000000 9 C 1.546434 2.161324 2.159770 0.000000 10 H 2.157966 2.650333 2.316750 1.085346 0.000000 11 H 2.155604 3.021528 2.644929 1.084133 1.739947 12 C 2.596256 2.684413 3.452755 1.515692 2.101703 13 H 3.539081 3.678892 4.268280 2.193995 2.409312 14 C 2.998311 2.692487 3.994028 2.522207 3.212906 15 H 4.069173 3.699090 5.053476 3.488966 4.080812 16 H 2.699724 2.226037 3.732402 2.804093 3.619143 11 12 13 14 15 11 H 0.000000 12 C 2.137898 0.000000 13 H 2.585216 1.077024 0.000000 14 C 3.184550 1.302064 2.046776 0.000000 15 H 4.076518 2.067574 2.365111 1.072154 0.000000 16 H 3.468631 2.080638 3.020050 1.070378 1.821162 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 1.591884 -1.077271 -0.475726 2 1 0 2.435662 -1.713799 -0.652049 3 1 0 0.673087 -1.347452 -0.953693 4 6 0 1.714396 0.018933 0.216313 5 1 0 2.657154 0.237048 0.686028 6 6 0 0.591080 0.985864 0.534187 7 1 0 0.183132 0.720336 1.501281 8 1 0 1.007727 1.981460 0.639040 9 6 0 -0.549345 1.021954 -0.509646 10 1 0 -1.018444 2.000358 -0.484172 11 1 0 -0.120786 0.908700 -1.499017 12 6 0 -1.656562 0.004780 -0.317945 13 1 0 -2.532107 0.177485 -0.920917 14 6 0 -1.681062 -0.970442 0.544442 15 1 0 -2.518281 -1.638333 0.594460 16 1 0 -0.829490 -1.228713 1.139279 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4944537 2.6096058 2.1284945 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 224.6183984300 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.007494 -0.008323 0.005856 Ang= 1.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723821. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684076696 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0012 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 0.012692100 -0.009468739 0.014162035 2 1 0.002964764 -0.000677677 -0.001927863 3 1 0.002589399 -0.000061595 -0.000788991 4 6 -0.013372650 0.007984872 -0.013401333 5 1 -0.002158189 -0.000270911 0.001294907 6 6 0.000244569 -0.001535947 0.002058359 7 1 -0.002219720 0.002410659 -0.001972713 8 1 0.000016353 -0.000400563 0.001588123 9 6 0.000082334 0.000972772 -0.000748166 10 1 -0.001605873 -0.000242183 0.000055242 11 1 -0.000033912 0.000119222 0.001734208 12 6 -0.014855068 0.006783598 0.011873911 13 1 -0.000007595 -0.001887815 0.002259236 14 6 0.018117315 -0.008400682 -0.009064788 15 1 -0.000614451 0.002586203 -0.002892201 16 1 -0.001839376 0.002088788 -0.004229967 ------------------------------------------------------------------- Cartesian Forces: Max 0.018117315 RMS 0.006241224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022724165 RMS 0.004344805 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.17D-02 DEPred=-1.70D-02 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 6.23D-01 DXNew= 2.4000D+00 1.8687D+00 Trust test= 6.91D-01 RLast= 6.23D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.00239 0.00241 Eigenvalues --- 0.00257 0.00279 0.00484 0.02200 0.03603 Eigenvalues --- 0.03869 0.05189 0.05221 0.09608 0.09772 Eigenvalues --- 0.13049 0.13415 0.15026 0.15778 0.15990 Eigenvalues --- 0.15999 0.16039 0.16493 0.17768 0.21964 Eigenvalues --- 0.22065 0.22343 0.26950 0.28512 0.28520 Eigenvalues --- 0.28529 0.37090 0.37197 0.37215 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37362 Eigenvalues --- 0.37488 0.59259 RFO step: Lambda=-7.24812784D-03 EMin= 2.34989103D-03 Quartic linear search produced a step of -0.08252. Iteration 1 RMS(Cart)= 0.14478828 RMS(Int)= 0.00760799 Iteration 2 RMS(Cart)= 0.00748084 RMS(Int)= 0.00346758 Iteration 3 RMS(Cart)= 0.00007663 RMS(Int)= 0.00346684 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00346684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02494 0.00184 0.00053 0.00453 0.00506 2.02999 R2 2.02266 0.00115 0.00107 -0.00366 -0.00259 2.02007 R3 2.46070 0.02272 0.00927 0.02023 0.02950 2.49020 R4 2.03266 0.00078 0.00098 -0.00301 -0.00203 2.03063 R5 2.86456 0.00341 0.00013 0.03228 0.03241 2.89698 R6 2.04597 0.00252 -0.00011 0.00513 0.00502 2.05099 R7 2.04911 0.00019 -0.00001 -0.00029 -0.00030 2.04881 R8 2.92234 0.00011 -0.00098 0.01812 0.01714 2.93947 R9 2.05101 0.00098 -0.00038 0.00299 0.00262 2.05362 R10 2.04871 0.00130 0.00012 0.00139 0.00151 2.05022 R11 2.86424 0.00171 0.00063 0.02966 0.03029 2.89453 R12 2.03528 0.00023 0.00081 -0.00410 -0.00329 2.03199 R13 2.46054 0.02231 0.00901 0.02594 0.03495 2.49549 R14 2.02608 0.00131 0.00063 0.00214 0.00278 2.02886 R15 2.02272 0.00177 0.00090 -0.00097 -0.00006 2.02266 A1 2.04038 -0.00227 -0.00310 0.01219 0.00661 2.04700 A2 2.10999 0.00105 0.00124 -0.00258 -0.00382 2.10616 A3 2.13009 0.00148 0.00156 -0.00034 -0.00126 2.12883 A4 2.07744 -0.00180 -0.00096 -0.02235 -0.02437 2.05307 A5 2.18795 0.00650 -0.00049 0.05563 0.05408 2.24203 A6 2.01371 -0.00448 -0.00156 -0.02303 -0.02565 1.98807 A7 1.88609 0.00070 -0.00027 0.02795 0.02718 1.91327 A8 1.89780 -0.00207 0.00019 -0.03990 -0.03915 1.85865 A9 2.00405 0.00408 -0.00160 0.04611 0.04417 2.04822 A10 1.85833 0.00029 0.00140 -0.00643 -0.00500 1.85333 A11 1.90793 -0.00178 0.00135 -0.01295 -0.01286 1.89507 A12 1.90414 -0.00144 -0.00087 -0.01813 -0.01865 1.88549 A13 1.90068 -0.00127 0.00159 -0.02008 -0.01862 1.88206 A14 1.89868 -0.00001 0.00036 -0.02057 -0.02019 1.87849 A15 2.02381 0.00185 -0.00389 0.07201 0.06822 2.09204 A16 1.86131 -0.00010 -0.00003 0.00309 0.00260 1.86391 A17 1.86113 0.00027 -0.00037 -0.01449 -0.01489 1.84624 A18 1.91143 -0.00088 0.00257 -0.02444 -0.02179 1.88964 A19 1.99921 -0.00316 -0.00125 -0.01374 -0.01445 1.98475 A20 2.21449 0.00286 -0.00016 0.03009 0.03046 2.24495 A21 2.06645 0.00041 -0.00291 -0.01111 -0.01349 2.05296 A22 2.10850 0.00112 -0.00037 0.01255 -0.00389 2.10461 A23 2.13391 0.00162 0.00330 0.00710 -0.00567 2.12824 A24 2.03199 -0.00188 -0.00279 0.02166 0.00252 2.03450 D1 -0.09423 0.00356 -0.00830 0.17422 0.16583 0.07161 D2 -3.13416 0.00116 0.00977 0.04853 0.05827 -3.07589 D3 3.12904 -0.00025 -0.00453 0.03477 0.03026 -3.12388 D4 0.08911 -0.00266 0.01354 -0.09092 -0.07730 0.01181 D5 1.63966 0.00268 -0.01130 0.17425 0.16356 1.80322 D6 -2.63309 0.00231 -0.00969 0.16070 0.15103 -2.48206 D7 -0.49473 0.00170 -0.01176 0.13869 0.12636 -0.36837 D8 -1.40356 0.00024 0.00610 0.05280 0.05946 -1.34409 D9 0.60687 -0.00013 0.00771 0.03925 0.04693 0.65381 D10 2.74523 -0.00074 0.00563 0.01724 0.02227 2.76750 D11 -2.66820 0.00169 0.00171 0.03199 0.03362 -2.63458 D12 -0.64595 0.00087 0.00277 0.01352 0.01640 -0.62955 D13 1.51689 0.00105 0.00362 0.01724 0.02087 1.53776 D14 1.49244 -0.00071 0.00216 -0.02672 -0.02453 1.46791 D15 -2.76849 -0.00152 0.00322 -0.04518 -0.04175 -2.81024 D16 -0.60565 -0.00135 0.00407 -0.04147 -0.03728 -0.64294 D17 -0.53326 0.00074 0.00022 -0.00166 -0.00167 -0.53493 D18 1.48899 -0.00007 0.00127 -0.02013 -0.01889 1.47011 D19 -2.63136 0.00010 0.00213 -0.01641 -0.01442 -2.64577 D20 2.92814 0.00096 -0.01195 0.06137 0.04953 2.97767 D21 -0.12775 -0.00053 0.01129 -0.01150 -0.00022 -0.12797 D22 0.80880 0.00120 -0.01127 0.05149 0.04033 0.84913 D23 -2.24709 -0.00030 0.01196 -0.02139 -0.00942 -2.25651 D24 -1.19884 0.00161 -0.01233 0.06766 0.05528 -1.14356 D25 2.02846 0.00011 0.01090 -0.00522 0.00553 2.03399 D26 -3.13888 -0.00237 -0.01733 -0.16413 -0.18024 2.96407 D27 -0.14448 0.00459 -0.01637 0.18153 0.16377 0.01929 D28 0.09135 -0.00377 0.00638 -0.23948 -0.23171 -0.14036 D29 3.08574 0.00319 0.00734 0.10618 0.11229 -3.08515 Item Value Threshold Converged? Maximum Force 0.022724 0.000450 NO RMS Force 0.004345 0.000300 NO Maximum Displacement 0.546503 0.001800 NO RMS Displacement 0.144651 0.001200 NO Predicted change in Energy=-4.943671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.041096 -1.947098 -2.865848 2 1 0 -1.732796 -2.957645 -3.060034 3 1 0 -1.356273 -1.318750 -2.337733 4 6 0 -3.193974 -1.497199 -3.318564 5 1 0 -3.836383 -2.193677 -3.825439 6 6 0 -3.770970 -0.080571 -3.216718 7 1 0 -3.668706 0.424185 -4.172084 8 1 0 -4.835816 -0.193404 -3.046935 9 6 0 -3.201371 0.844878 -2.103754 10 1 0 -3.985651 1.539387 -1.814712 11 1 0 -2.994657 0.226811 -1.236378 12 6 0 -1.965963 1.705410 -2.385559 13 1 0 -1.751560 2.420808 -1.611953 14 6 0 -1.181625 1.698780 -3.447936 15 1 0 -0.444316 2.466628 -3.587420 16 1 0 -1.362046 1.051332 -4.280940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074227 0.000000 3 H 1.068976 1.830155 0.000000 4 C 1.317759 2.082014 2.090699 0.000000 5 H 2.050529 2.365284 3.021541 1.074566 0.000000 6 C 2.568949 3.529343 2.852449 1.533015 2.200009 7 H 3.158852 4.052305 3.427829 2.155361 2.646031 8 H 3.304344 4.155710 3.725129 2.114074 2.367704 9 C 3.118037 4.186927 2.853142 2.638398 3.549683 10 H 4.128167 5.181649 3.918690 3.479825 4.242767 11 H 2.879293 3.880564 2.507199 2.710616 3.642870 12 C 3.684717 4.717347 3.085377 3.554605 4.557917 13 H 4.553536 5.570013 3.829791 4.510417 5.526254 14 C 3.790771 4.704950 3.220021 3.778964 4.726676 15 H 4.748826 5.600094 4.089311 4.831649 5.768987 16 H 3.384401 4.207132 3.064860 3.282855 4.106082 6 7 8 9 10 6 C 0.000000 7 H 1.085338 0.000000 8 H 1.084184 1.734797 0.000000 9 C 1.555502 2.161798 2.153840 0.000000 10 H 2.153131 2.627039 2.289917 1.086731 0.000000 11 H 2.149161 3.018554 2.616212 1.084932 1.743386 12 C 2.671816 2.780745 3.504136 1.531719 2.105367 13 H 3.593074 3.770441 4.290211 2.197129 2.410224 14 C 3.150279 2.886963 4.134522 2.572032 3.248906 15 H 4.206217 3.861359 5.162670 3.526002 4.067348 16 H 2.866476 2.392873 3.890914 2.857600 3.633701 11 12 13 14 15 11 H 0.000000 12 C 2.136605 0.000000 13 H 2.549503 1.075281 0.000000 14 C 3.216328 1.320559 2.053530 0.000000 15 H 4.128972 2.083106 2.369273 1.073625 0.000000 16 H 3.551705 2.094040 3.025009 1.070344 1.823804 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 1.794151 -1.064758 -0.473272 2 1 0 2.672349 -1.682004 -0.514979 3 1 0 0.936155 -1.395851 -1.018184 4 6 0 1.771083 0.022073 0.271548 5 1 0 2.678252 0.299809 0.776126 6 6 0 0.601441 0.980422 0.523814 7 1 0 0.184317 0.795158 1.508519 8 1 0 1.023128 1.978684 0.557107 9 6 0 -0.557878 0.981827 -0.513280 10 1 0 -0.998290 1.975302 -0.518803 11 1 0 -0.121299 0.827007 -1.494354 12 6 0 -1.728787 0.007983 -0.349687 13 1 0 -2.546330 0.197757 -1.021876 14 6 0 -1.864350 -0.980207 0.515749 15 1 0 -2.806332 -1.483025 0.627617 16 1 0 -1.115910 -1.196878 1.249593 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5655467 2.2990695 1.9354417 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 219.5509676353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.007939 0.014267 -0.000709 Ang= 1.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723464. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682627311 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002831521 0.005548621 -0.003888791 2 1 -0.000547467 -0.000017398 0.003766981 3 1 0.003376611 0.001270541 0.001254879 4 6 0.000119291 0.005444759 0.001109204 5 1 -0.001423184 0.001011905 -0.003869576 6 6 0.008043780 -0.001157338 0.000792592 7 1 -0.000181313 -0.002165638 -0.002296065 8 1 -0.000741387 0.001515208 0.001393447 9 6 0.006048916 -0.003302512 0.002559737 10 1 -0.000325383 -0.000923814 0.000348890 11 1 -0.001021453 0.001282891 0.002885956 12 6 -0.000396307 -0.006571824 -0.006629307 13 1 -0.001981044 0.000130094 0.002378172 14 6 -0.016774400 0.007420700 -0.001807756 15 1 0.005968749 -0.005416486 0.002840990 16 1 0.002666111 -0.004069707 -0.000839352 ------------------------------------------------------------------- Cartesian Forces: Max 0.016774400 RMS 0.004116878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018961666 RMS 0.004826095 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 1.45D-03 DEPred=-4.94D-03 R=-2.93D-01 Trust test=-2.93D-01 RLast= 5.19D-01 DXMaxT set to 9.34D-01 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00237 0.00237 0.00238 0.00244 Eigenvalues --- 0.00253 0.00290 0.00633 0.03204 0.03479 Eigenvalues --- 0.03756 0.05131 0.05186 0.09974 0.10368 Eigenvalues --- 0.13324 0.13775 0.15583 0.15921 0.16000 Eigenvalues --- 0.16001 0.16300 0.16517 0.20858 0.21942 Eigenvalues --- 0.22082 0.25103 0.28334 0.28518 0.28521 Eigenvalues --- 0.30707 0.36947 0.37118 0.37209 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.37293 Eigenvalues --- 0.37610 0.47563 RFO step: Lambda=-4.90490106D-03 EMin= 2.18437495D-03 Quartic linear search produced a step of -0.59638. Iteration 1 RMS(Cart)= 0.09389905 RMS(Int)= 0.02862468 Iteration 2 RMS(Cart)= 0.03438016 RMS(Int)= 0.00435388 Iteration 3 RMS(Cart)= 0.00238392 RMS(Int)= 0.00359508 Iteration 4 RMS(Cart)= 0.00001041 RMS(Int)= 0.00359506 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00359506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 -0.00082 -0.00302 0.00655 0.00353 2.03353 R2 2.02007 0.00353 0.00154 0.01067 0.01221 2.03228 R3 2.49020 -0.00194 -0.01759 0.07624 0.05864 2.54885 R4 2.03063 0.00202 0.00121 0.00619 0.00740 2.03803 R5 2.89698 -0.01264 -0.01933 0.00026 -0.01907 2.87791 R6 2.05099 0.00100 -0.00300 0.01020 0.00720 2.05820 R7 2.04881 0.00079 0.00018 -0.00038 -0.00020 2.04861 R8 2.93947 -0.00770 -0.01022 -0.00782 -0.01804 2.92143 R9 2.05362 -0.00026 -0.00156 0.00147 -0.00009 2.05353 R10 2.05022 0.00138 -0.00090 0.00564 0.00474 2.05497 R11 2.89453 -0.01252 -0.01806 -0.00436 -0.02242 2.87211 R12 2.03199 0.00140 0.00196 0.00290 0.00487 2.03686 R13 2.49549 -0.00498 -0.02084 0.07167 0.05083 2.54632 R14 2.02886 -0.00014 -0.00166 0.00496 0.00330 2.03215 R15 2.02266 0.00267 0.00004 0.01140 0.01144 2.03410 A1 2.04700 -0.00180 -0.00394 -0.02416 -0.02799 2.01901 A2 2.10616 0.00113 0.00228 0.00807 0.01047 2.11663 A3 2.12883 0.00078 0.00075 0.01698 0.01785 2.14668 A4 2.05307 0.00702 0.01453 0.00471 0.01886 2.07193 A5 2.24203 -0.00951 -0.03225 0.02338 -0.00920 2.23283 A6 1.98807 0.00249 0.01529 -0.02881 -0.01379 1.97427 A7 1.91327 -0.00018 -0.01621 0.02116 0.00531 1.91858 A8 1.85865 0.00590 0.02335 -0.01503 0.00769 1.86634 A9 2.04822 -0.01034 -0.02634 0.00722 -0.01899 2.02923 A10 1.85333 -0.00129 0.00298 -0.00472 -0.00167 1.85166 A11 1.89507 0.00565 0.00767 0.01542 0.02395 1.91902 A12 1.88549 0.00092 0.01112 -0.02697 -0.01612 1.86937 A13 1.88206 0.00423 0.01111 -0.00609 0.00526 1.88732 A14 1.87849 0.00721 0.01204 0.02096 0.03301 1.91150 A15 2.09204 -0.01896 -0.04069 -0.01938 -0.05992 2.03211 A16 1.86391 -0.00326 -0.00155 -0.01281 -0.01438 1.84953 A17 1.84624 0.00719 0.00888 0.02066 0.02943 1.87566 A18 1.88964 0.00461 0.01300 -0.00398 0.00930 1.89893 A19 1.98475 0.00115 0.00862 -0.02243 -0.01635 1.96840 A20 2.24495 -0.00778 -0.01817 0.00691 -0.01388 2.23107 A21 2.05296 0.00667 0.00804 0.02059 0.02588 2.07884 A22 2.10461 0.00205 0.00232 0.01438 0.00014 2.10474 A23 2.12824 0.00092 0.00338 0.03342 0.02025 2.14850 A24 2.03450 -0.00117 -0.00150 -0.00924 -0.02773 2.00678 D1 0.07161 -0.00318 -0.09890 -0.01179 -0.11020 -0.03860 D2 -3.07589 -0.00288 -0.03475 -0.17403 -0.20927 2.99803 D3 -3.12388 -0.00071 -0.01805 0.00776 -0.00980 -3.13368 D4 0.01181 -0.00042 0.04610 -0.15448 -0.10886 -0.09705 D5 1.80322 -0.00047 -0.09754 0.19494 0.09668 1.89990 D6 -2.48206 0.00104 -0.09007 0.19183 0.10145 -2.38061 D7 -0.36837 0.00006 -0.07536 0.14964 0.07426 -0.29411 D8 -1.34409 -0.00017 -0.03546 0.03780 0.00232 -1.34177 D9 0.65381 0.00134 -0.02799 0.03469 0.00709 0.66090 D10 2.76750 0.00035 -0.01328 -0.00750 -0.02010 2.74740 D11 -2.63458 -0.00321 -0.02005 -0.00224 -0.02230 -2.65688 D12 -0.62955 -0.00128 -0.00978 -0.00966 -0.01945 -0.64900 D13 1.53776 -0.00299 -0.01244 -0.01112 -0.02388 1.51387 D14 1.46791 0.00012 0.01463 -0.05004 -0.03539 1.43252 D15 -2.81024 0.00205 0.02490 -0.05747 -0.03254 -2.84279 D16 -0.64294 0.00034 0.02224 -0.05892 -0.03698 -0.67992 D17 -0.53493 -0.00176 0.00099 -0.03839 -0.03709 -0.57202 D18 1.47011 0.00018 0.01126 -0.04581 -0.03424 1.43586 D19 -2.64577 -0.00153 0.00860 -0.04727 -0.03868 -2.68445 D20 2.97767 0.00051 -0.02954 0.12445 0.09393 3.07160 D21 -0.12797 -0.00086 0.00013 -0.05068 -0.05014 -0.17811 D22 0.84913 0.00180 -0.02405 0.12842 0.10386 0.95299 D23 -2.25651 0.00043 0.00562 -0.04671 -0.04021 -2.29672 D24 -1.14356 -0.00008 -0.03297 0.13486 0.10129 -1.04227 D25 2.03399 -0.00145 -0.00330 -0.04027 -0.04278 1.99121 D26 2.96407 0.00808 0.10749 0.32175 0.42850 -2.89061 D27 0.01929 -0.00290 -0.09767 0.08560 -0.00958 0.00971 D28 -0.14036 0.00678 0.13819 0.14153 0.27723 0.13687 D29 -3.08515 -0.00420 -0.06697 -0.09461 -0.16084 3.03719 Item Value Threshold Converged? Maximum Force 0.018962 0.000450 NO RMS Force 0.004826 0.000300 NO Maximum Displacement 0.587133 0.001800 NO RMS Displacement 0.118467 0.001200 NO Predicted change in Energy=-4.593141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.969441 -1.841714 -2.878907 2 1 0 -1.673274 -2.873841 -2.949490 3 1 0 -1.291304 -1.197519 -2.348145 4 6 0 -3.144440 -1.414251 -3.384768 5 1 0 -3.775313 -2.121920 -3.898889 6 6 0 -3.790276 -0.044529 -3.223357 7 1 0 -3.748153 0.499147 -4.166167 8 1 0 -4.841755 -0.213159 -3.020443 9 6 0 -3.242501 0.839649 -2.079614 10 1 0 -4.039074 1.503141 -1.753838 11 1 0 -3.002588 0.216297 -1.221475 12 6 0 -2.036241 1.703068 -2.410364 13 1 0 -1.746122 2.344944 -1.594518 14 6 0 -1.266839 1.659494 -3.515696 15 1 0 -0.313190 2.155931 -3.538628 16 1 0 -1.442692 0.975137 -4.327708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 H 1.075438 1.821420 0.000000 4 C 1.348793 2.117593 2.134403 0.000000 5 H 2.092857 2.425966 3.070770 1.078479 0.000000 6 C 2.581464 3.544249 2.887948 1.522923 2.184517 7 H 3.209436 4.142761 3.495710 2.153171 2.634799 8 H 3.304907 4.138059 3.745217 2.110979 2.356338 9 C 3.073965 4.124217 2.833608 2.606359 3.516325 10 H 4.091114 5.117086 3.898334 3.459982 4.220412 11 H 2.837231 3.781806 2.489328 2.712682 3.637706 12 C 3.576237 4.622824 2.995365 3.448948 4.457646 13 H 4.384932 5.392306 3.650186 4.392246 5.420388 14 C 3.627341 4.586600 3.086470 3.604224 4.553940 15 H 4.377163 5.243616 3.690471 4.559149 5.515078 16 H 3.211096 4.094788 2.943132 3.081275 3.900868 6 7 8 9 10 6 C 0.000000 7 H 1.089151 0.000000 8 H 1.084075 1.736672 0.000000 9 C 1.545956 2.173783 2.133349 0.000000 10 H 2.148644 2.629063 2.279094 1.086683 0.000000 11 H 2.167029 3.050751 2.608304 1.087441 1.735996 12 C 2.606088 2.731833 3.451816 1.519853 2.117153 13 H 3.541365 3.745460 4.261466 2.177241 2.447784 14 C 3.058904 2.815393 4.065973 2.576378 3.288447 15 H 4.126929 3.864933 5.137023 3.527348 4.182562 16 H 2.787555 2.359621 3.830747 2.882985 3.693887 11 12 13 14 15 11 H 0.000000 12 C 2.134894 0.000000 13 H 2.499801 1.077858 0.000000 14 C 3.218554 1.347456 2.095347 0.000000 15 H 4.045273 2.108784 2.422515 1.075370 0.000000 16 H 3.557780 2.135039 3.072258 1.076398 1.814579 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 1.710031 -1.070002 -0.501151 2 1 0 2.613121 -1.628818 -0.674753 3 1 0 0.843406 -1.404796 -1.042852 4 6 0 1.699148 0.009638 0.307242 5 1 0 2.610617 0.288209 0.811960 6 6 0 0.566714 1.004200 0.525721 7 1 0 0.139318 0.867927 1.518198 8 1 0 1.010269 1.993376 0.522789 9 6 0 -0.556454 1.006305 -0.536573 10 1 0 -0.991366 2.001697 -0.567010 11 1 0 -0.125996 0.837643 -1.520843 12 6 0 -1.691770 0.018748 -0.322705 13 1 0 -2.474374 0.117039 -1.057313 14 6 0 -1.754267 -0.987756 0.570984 15 1 0 -2.500564 -1.756433 0.478263 16 1 0 -0.964842 -1.202645 1.270457 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3161552 2.4646647 2.0455436 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 220.8216857386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.006414 0.010144 -0.006244 Ang= 1.55 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.001216 -0.004592 -0.005439 Ang= -0.83 deg. Keep R1 ints in memory in canonical form, NReq=4723691. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680550038 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0029 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 -0.032310967 0.012441763 -0.010165048 2 1 -0.000357220 0.002409327 -0.004746105 3 1 -0.003346938 0.000766408 -0.001085796 4 6 0.027461875 -0.012062998 0.018825476 5 1 0.003442826 -0.000294713 -0.000917894 6 6 0.005004991 -0.000106305 -0.000473962 7 1 0.000071072 -0.000577223 0.002049834 8 1 -0.001310414 -0.001845475 -0.000872480 9 6 -0.001005953 0.006301840 -0.007643011 10 1 -0.000688960 0.000247216 -0.000186928 11 1 0.001072373 0.000468907 -0.001592774 12 6 0.022719295 -0.009113576 -0.023686547 13 1 0.001634582 0.001532575 -0.002693443 14 6 -0.012266531 -0.012104851 0.034445989 15 1 -0.005968861 0.008782128 -0.003081365 16 1 -0.004151168 0.003154975 0.001824054 ------------------------------------------------------------------- Cartesian Forces: Max 0.034445989 RMS 0.010761200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042323669 RMS 0.007624325 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.10010974 RMS(Int)= 0.02829452 Iteration 2 RMS(Cart)= 0.03372786 RMS(Int)= 0.00241654 Iteration 3 RMS(Cart)= 0.00245971 RMS(Int)= 0.00000396 Iteration 4 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 7 6 DE= 1.45D-03 DEPred=-4.59D-03 R=-3.16D-01 Trust test=-3.16D-01 RLast= 5.19D-01 DXMaxT set to 4.67D-01 ITU= -1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59638. Iteration 1 RMS(Cart)= 0.09018160 RMS(Int)= 0.00480280 Iteration 2 RMS(Cart)= 0.00259204 RMS(Int)= 0.00424733 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00424732 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00424732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 -0.00082 -0.00302 0.00000 0.00052 2.03051 R2 2.02007 0.00353 0.00154 0.00000 0.01375 2.03383 R3 2.49020 -0.00194 -0.01759 0.00000 0.04105 2.53126 R4 2.03063 0.00202 0.00121 0.00000 0.00860 2.03924 R5 2.89698 -0.01264 -0.01933 0.00000 -0.03840 2.85858 R6 2.05099 0.00100 -0.00300 0.00000 0.00421 2.05520 R7 2.04881 0.00079 0.00018 0.00000 -0.00002 2.04879 R8 2.93947 -0.00770 -0.01022 0.00000 -0.02826 2.91121 R9 2.05362 -0.00026 -0.00156 0.00000 -0.00165 2.05197 R10 2.05022 0.00138 -0.00090 0.00000 0.00384 2.05407 R11 2.89453 -0.01252 -0.01806 0.00000 -0.04049 2.85404 R12 2.03199 0.00140 0.00196 0.00000 0.00683 2.03882 R13 2.49549 -0.00498 -0.02084 0.00000 0.02999 2.52548 R14 2.02886 -0.00014 -0.00166 0.00000 0.00164 2.03050 R15 2.02266 0.00267 0.00004 0.00000 0.01148 2.03414 A1 2.04700 -0.00180 -0.00394 0.00000 -0.03349 2.01351 A2 2.10616 0.00113 0.00228 0.00000 0.01120 2.11737 A3 2.12883 0.00078 0.00075 0.00000 0.01706 2.14589 A4 2.05307 0.00702 0.01453 0.00000 0.03539 2.08846 A5 2.24203 -0.00951 -0.03225 0.00000 -0.03947 2.20256 A6 1.98807 0.00249 0.01529 0.00000 0.00347 1.99154 A7 1.91327 -0.00018 -0.01621 0.00000 -0.01048 1.90279 A8 1.85865 0.00590 0.02335 0.00000 0.03089 1.88955 A9 2.04822 -0.01034 -0.02634 0.00000 -0.04504 2.00318 A10 1.85333 -0.00129 0.00298 0.00000 0.00115 1.85448 A11 1.89507 0.00565 0.00767 0.00000 0.03198 1.92705 A12 1.88549 0.00092 0.01112 0.00000 -0.00496 1.88052 A13 1.88206 0.00423 0.01111 0.00000 0.01642 1.89848 A14 1.87849 0.00721 0.01204 0.00000 0.04506 1.92355 A15 2.09204 -0.01896 -0.04069 0.00000 -0.10043 1.99161 A16 1.86391 -0.00326 -0.00155 0.00000 -0.01631 1.84760 A17 1.84624 0.00719 0.00888 0.00000 0.03819 1.88442 A18 1.88964 0.00461 0.01300 0.00000 0.02253 1.91217 A19 1.98475 0.00115 0.00862 0.00000 -0.00649 1.97826 A20 2.24495 -0.00778 -0.01817 0.00000 -0.03079 2.21415 A21 2.05296 0.00667 0.00804 0.00000 0.03519 2.08815 A22 2.10461 0.00205 0.00232 0.00000 -0.01659 2.08802 A23 2.12824 0.00092 0.00338 0.00000 0.00468 2.13292 A24 2.03450 -0.00117 -0.00150 0.00000 -0.04995 1.98456 D1 0.07161 -0.00318 -0.09890 0.00000 -0.20927 -0.13766 D2 3.20730 -0.00288 -0.03475 0.00000 -0.24370 2.96360 D3 -3.12388 -0.00071 -0.01805 0.00000 -0.02817 3.13114 D4 0.01181 -0.00042 0.04610 0.00000 -0.06259 -0.05078 D5 1.80322 -0.00047 -0.09754 0.00000 -0.00077 1.80245 D6 -2.48206 0.00104 -0.09007 0.00000 0.01168 -2.47038 D7 -0.36837 0.00006 -0.07536 0.00000 -0.00091 -0.36928 D8 -1.34409 -0.00017 -0.03546 0.00000 -0.03344 -1.37753 D9 0.65381 0.00134 -0.02799 0.00000 -0.02099 0.63282 D10 2.76750 0.00035 -0.01328 0.00000 -0.03358 2.73392 D11 -2.63458 -0.00321 -0.02005 0.00000 -0.04250 -2.67708 D12 -0.62955 -0.00128 -0.00978 0.00000 -0.02921 -0.65876 D13 1.53776 -0.00299 -0.01244 0.00000 -0.03662 1.50114 D14 1.46791 0.00012 0.01463 0.00000 -0.02067 1.44724 D15 -2.81024 0.00205 0.02490 0.00000 -0.00738 -2.81762 D16 -0.64294 0.00034 0.02224 0.00000 -0.01479 -0.65773 D17 -0.53493 -0.00176 0.00099 0.00000 -0.03607 -0.57100 D18 1.47011 0.00018 0.01126 0.00000 -0.02279 1.44732 D19 -2.64577 -0.00153 0.00860 0.00000 -0.03019 -2.67597 D20 2.97767 0.00051 -0.02954 0.00000 0.06436 3.04203 D21 -0.12797 -0.00086 0.00013 0.00000 -0.05028 -0.17825 D22 0.84913 0.00180 -0.02405 0.00000 0.08011 0.92924 D23 -2.25651 0.00043 0.00562 0.00000 -0.03454 -2.29105 D24 -1.14356 -0.00008 -0.03297 0.00000 0.06842 -1.07514 D25 2.03399 -0.00145 -0.00330 0.00000 -0.04622 1.98776 D26 -3.31911 0.00808 0.10749 0.00000 0.53231 -2.78680 D27 0.01929 -0.00290 -0.09767 0.00000 -0.10385 -0.08456 D28 -0.14036 0.00678 0.13819 0.00000 0.41202 0.27166 D29 3.19804 -0.00420 -0.06697 0.00000 -0.22414 2.97390 Item Value Threshold Converged? Maximum Force 0.042324 0.000450 NO RMS Force 0.007624 0.000300 NO Maximum Displacement 0.360839 0.001800 NO RMS Displacement 0.090490 0.001200 NO Predicted change in Energy=-1.014923D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.931861 -1.723823 -2.920092 2 1 0 -1.601950 -2.746251 -2.938805 3 1 0 -1.281917 -1.039019 -2.403431 4 6 0 -3.137004 -1.372468 -3.387419 5 1 0 -3.741368 -2.100235 -3.906646 6 6 0 -3.800048 -0.022764 -3.223374 7 1 0 -3.721575 0.526730 -4.158627 8 1 0 -4.858780 -0.182748 -3.053325 9 6 0 -3.259636 0.824276 -2.055570 10 1 0 -4.042400 1.498591 -1.721406 11 1 0 -3.032066 0.188138 -1.204082 12 6 0 -2.047260 1.654417 -2.404851 13 1 0 -1.738013 2.315091 -1.609932 14 6 0 -1.317109 1.576801 -3.521493 15 1 0 -0.315216 1.964983 -3.529231 16 1 0 -1.497000 0.828159 -4.273723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074500 0.000000 3 H 1.076254 1.817605 0.000000 4 C 1.339483 2.108299 2.126210 0.000000 5 H 2.095064 2.435398 3.071602 1.079119 0.000000 6 C 2.544741 3.511410 2.836559 1.512693 2.187737 7 H 3.130820 4.085729 3.388837 2.131534 2.639096 8 H 3.310517 4.146276 3.734905 2.119332 2.377714 9 C 3.000532 4.034438 2.739389 2.571876 3.494469 10 H 4.034250 5.045447 3.811153 3.440687 4.221072 11 H 2.794769 3.696638 2.450994 2.685790 3.611594 12 C 3.419254 4.455254 2.800063 3.363781 4.384382 13 H 4.250520 5.234654 3.476739 4.326053 5.365020 14 C 3.410824 4.371434 2.844963 3.468167 4.421082 15 H 4.073313 4.919351 3.350517 4.372777 5.329818 16 H 2.921306 3.816992 2.651529 2.884078 3.707752 6 7 8 9 10 6 C 0.000000 7 H 1.087565 0.000000 8 H 1.084171 1.737321 0.000000 9 C 1.540548 2.173653 2.137024 0.000000 10 H 2.151549 2.643386 2.295079 1.085857 0.000000 11 H 2.170672 3.052770 2.625670 1.086964 1.733692 12 C 2.560309 2.674088 3.420577 1.510294 2.114702 13 H 3.510093 3.691694 4.249915 2.176341 2.447305 14 C 2.968580 2.700009 3.982289 2.547280 3.267054 15 H 4.023523 3.750733 5.048090 3.484609 4.168651 16 H 2.670456 2.247853 3.716568 2.833215 3.666452 11 12 13 14 15 11 H 0.000000 12 C 2.135805 0.000000 13 H 2.522542 1.078897 0.000000 14 C 3.199978 1.336426 2.091961 0.000000 15 H 3.993090 2.088219 2.414671 1.074493 0.000000 16 H 3.491240 2.116170 3.060203 1.076418 1.800903 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 1.588337 -1.075480 -0.502681 2 1 0 2.464324 -1.642564 -0.758832 3 1 0 0.682753 -1.375777 -1.000741 4 6 0 1.666229 0.013409 0.273507 5 1 0 2.599658 0.259837 0.755672 6 6 0 0.557509 1.010655 0.527435 7 1 0 0.136826 0.829459 1.513839 8 1 0 0.993860 2.002565 0.561159 9 6 0 -0.555710 1.023342 -0.537398 10 1 0 -1.011844 2.008602 -0.554414 11 1 0 -0.130637 0.875664 -1.526840 12 6 0 -1.648329 0.008095 -0.299811 13 1 0 -2.468814 0.092319 -0.995318 14 6 0 -1.639696 -0.984382 0.595146 15 1 0 -2.297222 -1.823987 0.463778 16 1 0 -0.778949 -1.199953 1.204507 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2869777 2.6652279 2.1702909 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 224.0121321675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.003959 0.000380 -0.007350 Ang= 0.96 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.002257 -0.010071 -0.001028 Ang= -1.19 deg. Keep R1 ints in memory in canonical form, NReq=4723893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.677315722 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0023 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 -0.026269155 0.002759403 0.000910343 2 1 0.001637585 0.001147921 -0.008102045 3 1 -0.003844377 -0.000507997 -0.002130767 4 6 0.023014857 -0.009452825 0.010047897 5 1 0.003059030 -0.000737669 0.001986983 6 6 -0.000169900 -0.000900683 -0.000364496 7 1 -0.001451918 0.002066747 0.002368378 8 1 -0.000768389 -0.002924232 -0.000891128 9 6 -0.004952384 0.009300069 -0.009136291 10 1 -0.001477323 0.000690482 -0.000307642 11 1 0.001752165 -0.000099935 -0.002258166 12 6 0.014570541 -0.001533070 -0.012496554 13 1 0.002549796 0.000113706 -0.002854672 14 6 0.003897395 -0.022539223 0.031549790 15 1 -0.005607153 0.015736761 -0.006888252 16 1 -0.005940769 0.006880546 -0.001433378 ------------------------------------------------------------------- Cartesian Forces: Max 0.031549790 RMS 0.009202805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029764171 RMS 0.006349955 Search for a local minimum. Step number 9 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 7 9 6 ITU= 0 -1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83412. Iteration 1 RMS(Cart)= 0.06631101 RMS(Int)= 0.01001815 Iteration 2 RMS(Cart)= 0.01262265 RMS(Int)= 0.00046589 Iteration 3 RMS(Cart)= 0.00030609 RMS(Int)= 0.00036033 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00036033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03051 -0.00045 -0.00465 0.00000 -0.00465 2.02586 R2 2.03383 -0.00367 -0.00931 0.00000 -0.00931 2.02451 R3 2.53126 -0.02976 -0.05885 0.00000 -0.05885 2.47241 R4 2.03924 -0.00217 -0.00549 0.00000 -0.00549 2.03375 R5 2.85858 0.00471 0.00500 0.00000 0.00500 2.86357 R6 2.05520 -0.00110 -0.00770 0.00000 -0.00770 2.04750 R7 2.04879 0.00104 0.00027 0.00000 0.00027 2.04906 R8 2.91121 0.00348 0.00928 0.00000 0.00928 2.92049 R9 2.05197 0.00140 -0.00081 0.00000 -0.00081 2.05117 R10 2.05407 -0.00134 -0.00446 0.00000 -0.00446 2.04960 R11 2.85404 0.00504 0.00851 0.00000 0.00851 2.86255 R12 2.03882 -0.00130 -0.00295 0.00000 -0.00295 2.03587 R13 2.52548 -0.02359 -0.05416 0.00000 -0.05416 2.47132 R14 2.03050 0.00051 -0.00369 0.00000 -0.00369 2.02681 R15 2.03414 -0.00279 -0.00952 0.00000 -0.00952 2.02461 A1 2.01351 0.00304 0.02242 0.00000 0.02245 2.03596 A2 2.11737 -0.00036 -0.00616 0.00000 -0.00612 2.11125 A3 2.14589 -0.00201 -0.01318 0.00000 -0.01314 2.13275 A4 2.08846 -0.00526 -0.00919 0.00000 -0.00883 2.07963 A5 2.20256 0.00436 -0.01219 0.00000 -0.01182 2.19074 A6 1.99154 0.00094 0.01849 0.00000 0.01887 2.01041 A7 1.90279 0.00129 -0.01393 0.00000 -0.01390 1.88889 A8 1.88955 -0.00510 0.00689 0.00000 0.00691 1.89646 A9 2.00318 0.00641 0.00073 0.00000 0.00076 2.00394 A10 1.85448 0.00057 0.00320 0.00000 0.00318 1.85766 A11 1.92705 -0.00527 -0.01595 0.00000 -0.01593 1.91112 A12 1.88052 0.00168 0.01970 0.00000 0.01971 1.90023 A13 1.89848 -0.00345 0.00183 0.00000 0.00182 1.90030 A14 1.92355 -0.00420 -0.02074 0.00000 -0.02075 1.90280 A15 1.99161 0.01243 0.02686 0.00000 0.02685 2.01846 A16 1.84760 0.00252 0.01143 0.00000 0.01144 1.85904 A17 1.88442 -0.00317 -0.01943 0.00000 -0.01942 1.86500 A18 1.91217 -0.00477 -0.00062 0.00000 -0.00064 1.91153 A19 1.97826 0.00236 0.01747 0.00000 0.01800 1.99626 A20 2.21415 0.00320 0.00028 0.00000 0.00080 2.21495 A21 2.08815 -0.00532 -0.01810 0.00000 -0.01759 2.07056 A22 2.08802 0.00580 0.01708 0.00000 0.01864 2.10666 A23 2.13292 -0.00008 0.00082 0.00000 0.00238 2.13530 A24 1.98456 0.00243 0.03956 0.00000 0.04114 2.02570 D1 -0.13766 0.00629 0.03623 0.00000 0.03613 -0.10153 D2 2.96360 0.00757 0.15467 0.00000 0.15476 3.11837 D3 3.13114 -0.00059 -0.00175 0.00000 -0.00184 3.12929 D4 -0.05078 0.00068 0.11669 0.00000 0.11679 0.06600 D5 1.80245 0.00054 -0.13578 0.00000 -0.13573 1.66672 D6 -2.47038 -0.00083 -0.13572 0.00000 -0.13565 -2.60604 D7 -0.36928 0.00179 -0.10464 0.00000 -0.10458 -0.47386 D8 -1.37753 0.00162 -0.02171 0.00000 -0.02178 -1.39931 D9 0.63282 0.00025 -0.02164 0.00000 -0.02170 0.61112 D10 2.73392 0.00287 0.00943 0.00000 0.00938 2.74330 D11 -2.67708 0.00232 0.00740 0.00000 0.00740 -2.66968 D12 -0.65876 0.00104 0.01069 0.00000 0.01068 -0.64808 D13 1.50114 0.00066 0.01314 0.00000 0.01316 1.51429 D14 1.44724 -0.00001 0.03770 0.00000 0.03770 1.48495 D15 -2.81762 -0.00128 0.04098 0.00000 0.04098 -2.77664 D16 -0.65773 -0.00167 0.04343 0.00000 0.04346 -0.61427 D17 -0.57100 0.00117 0.03148 0.00000 0.03146 -0.53954 D18 1.44732 -0.00010 0.03476 0.00000 0.03474 1.48206 D19 -2.67597 -0.00049 0.03721 0.00000 0.03722 -2.63875 D20 3.04203 -0.00093 -0.09500 0.00000 -0.09488 2.94715 D21 -0.17825 0.00245 0.04213 0.00000 0.04205 -0.13620 D22 0.92924 -0.00231 -0.10046 0.00000 -0.10038 0.82886 D23 -2.29105 0.00106 0.03667 0.00000 0.03656 -2.25449 D24 -1.07514 -0.00109 -0.10318 0.00000 -0.10309 -1.17823 D25 1.98776 0.00229 0.03394 0.00000 0.03384 2.02161 D26 -2.78680 -0.01740 -0.29367 0.00000 -0.29370 -3.08050 D27 -0.08456 0.00512 -0.04999 0.00000 -0.05026 -0.13482 D28 0.27166 -0.01350 -0.15040 0.00000 -0.15012 0.12154 D29 2.97390 0.00902 0.09329 0.00000 0.09332 3.06722 Item Value Threshold Converged? Maximum Force 0.029764 0.000450 NO RMS Force 0.006350 0.000300 NO Maximum Displacement 0.340628 0.001800 NO RMS Displacement 0.072836 0.001200 NO Predicted change in Energy=-9.718724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.972392 -1.750181 -2.936001 2 1 0 -1.615510 -2.756330 -3.033822 3 1 0 -1.328448 -1.058848 -2.430895 4 6 0 -3.175696 -1.421377 -3.330594 5 1 0 -3.776903 -2.151561 -3.844036 6 6 0 -3.793865 -0.042639 -3.215729 7 1 0 -3.645423 0.474697 -4.156091 8 1 0 -4.865474 -0.152156 -3.091638 9 6 0 -3.242310 0.821228 -2.059026 10 1 0 -4.007582 1.527121 -1.752052 11 1 0 -3.049323 0.184015 -1.202826 12 6 0 -2.001674 1.629627 -2.378280 13 1 0 -1.743746 2.361964 -1.631417 14 6 0 -1.279725 1.563422 -3.466698 15 1 0 -0.384199 2.145235 -3.566063 16 1 0 -1.440933 0.815658 -4.216841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072040 0.000000 3 H 1.071325 1.824109 0.000000 4 C 1.308341 2.074694 2.086435 0.000000 5 H 2.059586 2.386171 3.030828 1.076216 0.000000 6 C 2.512312 3.484601 2.779734 1.515337 2.200593 7 H 3.039365 3.977383 3.270540 2.120657 2.647999 8 H 3.308751 4.165013 3.710690 2.126822 2.397646 9 C 2.998987 4.049151 2.708475 2.578875 3.508493 10 H 4.035399 5.070789 3.784947 3.446371 4.238197 11 H 2.811546 3.748866 2.452401 2.668454 3.600038 12 C 3.425640 4.451458 2.771984 3.404974 4.426879 13 H 4.320181 5.308495 3.537456 4.387637 5.422298 14 C 3.426572 4.354353 2.819852 3.538680 4.492147 15 H 4.253658 5.081806 3.527940 4.535264 5.481803 16 H 2.916595 3.766843 2.591530 2.966337 3.794750 6 7 8 9 10 6 C 0.000000 7 H 1.083491 0.000000 8 H 1.084315 1.736240 0.000000 9 C 1.545458 2.163391 2.156020 0.000000 10 H 2.156889 2.649181 2.313102 1.085431 0.000000 11 H 2.158122 3.026814 2.641784 1.084603 1.738920 12 C 2.590317 2.682607 3.447460 1.514796 2.103886 13 H 3.534848 3.681322 4.265938 2.191441 2.415879 14 C 2.993880 2.693902 3.992677 2.526684 3.222194 15 H 4.066368 3.711389 5.058153 3.491841 4.098976 16 H 2.697255 2.231528 3.732321 2.810899 3.628919 11 12 13 14 15 11 H 0.000000 12 C 2.137534 0.000000 13 H 2.575206 1.077335 0.000000 14 C 3.187375 1.307764 2.054566 0.000000 15 H 4.066222 2.071933 2.374488 1.072542 0.000000 16 H 3.474216 2.087410 3.027735 1.071380 1.818784 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 1.590357 -1.078047 -0.480479 2 1 0 2.439159 -1.704589 -0.670870 3 1 0 0.673169 -1.352173 -0.961476 4 6 0 1.706935 0.017077 0.225829 5 1 0 2.648482 0.239001 0.697506 6 6 0 0.586507 0.989915 0.533195 7 1 0 0.176242 0.738520 1.503986 8 1 0 1.006898 1.985088 0.626143 9 6 0 -0.549497 1.022862 -0.514111 10 1 0 -1.015899 2.002805 -0.495649 11 1 0 -0.121655 0.903625 -1.503604 12 6 0 -1.654846 0.006474 -0.314697 13 1 0 -2.522089 0.165443 -0.933785 14 6 0 -1.674967 -0.971887 0.552858 15 1 0 -2.488360 -1.670740 0.571369 16 1 0 -0.822877 -1.225342 1.150819 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4576846 2.6185553 2.1347886 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 224.4974131199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000566 0.000055 -0.000851 Ang= 0.12 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.003391 -0.000329 0.006505 Ang= -0.84 deg. Keep R1 ints in memory in canonical form, NReq=4723821. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684367219 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0014 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 0.005352149 -0.007349843 0.012018844 2 1 0.002675277 -0.000307755 -0.002944752 3 1 0.001478787 -0.000183742 -0.000966075 4 6 -0.006404258 0.005083586 -0.009544126 5 1 -0.001265524 -0.000333039 0.001410450 6 6 0.000212870 -0.001495249 0.001579492 7 1 -0.002109580 0.002383342 -0.001244241 8 1 -0.000112521 -0.000817433 0.001180276 9 6 -0.000588570 0.002338291 -0.002256626 10 1 -0.001570283 -0.000082507 -0.000014534 11 1 0.000278421 0.000062939 0.001074821 12 6 -0.009628792 0.005426966 0.007181029 13 1 0.000433085 -0.001631809 0.001359336 14 6 0.015820759 -0.010465337 -0.001594966 15 1 -0.001995979 0.004499083 -0.003583197 16 1 -0.002575841 0.002872506 -0.003655731 ------------------------------------------------------------------- Cartesian Forces: Max 0.015820759 RMS 0.004670608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013718795 RMS 0.003111052 Search for a local minimum. Step number 10 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 8 7 9 6 10 ITU= 0 0 -1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00237 0.00238 0.00240 0.00254 Eigenvalues --- 0.00261 0.00295 0.02467 0.03641 0.03902 Eigenvalues --- 0.04255 0.05170 0.05229 0.09597 0.09739 Eigenvalues --- 0.12935 0.13461 0.15260 0.15908 0.15998 Eigenvalues --- 0.16004 0.16430 0.16596 0.20971 0.21581 Eigenvalues --- 0.22082 0.24283 0.27727 0.28496 0.28528 Eigenvalues --- 0.28893 0.36938 0.37197 0.37209 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37253 0.37276 Eigenvalues --- 0.37539 0.71392 RFO step: Lambda=-4.76092430D-03 EMin= 2.20434741D-03 Quartic linear search produced a step of 0.00106. Iteration 1 RMS(Cart)= 0.06858475 RMS(Int)= 0.00355828 Iteration 2 RMS(Cart)= 0.00421473 RMS(Int)= 0.00141577 Iteration 3 RMS(Cart)= 0.00001517 RMS(Int)= 0.00141573 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00141573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02586 0.00145 0.00000 0.00323 0.00323 2.02909 R2 2.02451 0.00031 0.00000 0.00235 0.00236 2.02687 R3 2.47241 0.01316 0.00001 0.02119 0.02120 2.49361 R4 2.03375 0.00026 0.00000 0.00055 0.00055 2.03431 R5 2.86357 0.00356 0.00000 -0.00062 -0.00062 2.86295 R6 2.04750 0.00193 0.00000 0.00765 0.00765 2.05515 R7 2.04906 0.00033 0.00000 0.00246 0.00246 2.05152 R8 2.92049 0.00063 0.00000 -0.00446 -0.00446 2.91603 R9 2.05117 0.00105 0.00000 0.00438 0.00438 2.05555 R10 2.04960 0.00086 0.00000 0.00429 0.00429 2.05390 R11 2.86255 0.00212 0.00000 -0.00670 -0.00670 2.85585 R12 2.03587 -0.00006 0.00000 -0.00106 -0.00106 2.03481 R13 2.47132 0.01372 0.00001 0.02053 0.02054 2.49186 R14 2.02681 0.00111 0.00000 0.00241 0.00241 2.02922 R15 2.02461 0.00094 0.00000 0.00392 0.00392 2.02854 A1 2.03596 -0.00136 0.00000 -0.00290 -0.00363 2.03233 A2 2.11125 0.00078 0.00000 0.00486 0.00413 2.11538 A3 2.13275 0.00091 0.00000 0.00335 0.00263 2.13537 A4 2.07963 -0.00231 0.00000 -0.00112 -0.00167 2.07796 A5 2.19074 0.00601 0.00000 0.01941 0.01886 2.20960 A6 2.01041 -0.00358 0.00000 -0.01431 -0.01487 1.99554 A7 1.88889 0.00081 0.00000 0.01870 0.01861 1.90750 A8 1.89646 -0.00257 0.00000 -0.01274 -0.01265 1.88381 A9 2.00394 0.00444 0.00000 0.01341 0.01331 2.01726 A10 1.85766 0.00034 0.00000 -0.00854 -0.00852 1.84914 A11 1.91112 -0.00236 0.00000 -0.00355 -0.00382 1.90730 A12 1.90023 -0.00092 0.00000 -0.00890 -0.00889 1.89134 A13 1.90030 -0.00161 0.00000 -0.00589 -0.00596 1.89434 A14 1.90280 -0.00068 0.00000 0.00387 0.00387 1.90667 A15 2.01846 0.00354 -0.00001 0.00273 0.00270 2.02116 A16 1.85904 0.00033 0.00000 -0.00708 -0.00704 1.85200 A17 1.86500 -0.00029 0.00000 0.01788 0.01790 1.88290 A18 1.91153 -0.00150 0.00000 -0.01219 -0.01216 1.89937 A19 1.99626 -0.00220 0.00000 -0.01003 -0.01021 1.98605 A20 2.21495 0.00261 0.00000 0.00093 0.00076 2.21571 A21 2.07056 -0.00038 0.00000 0.01082 0.01065 2.08121 A22 2.10666 0.00146 0.00000 0.02201 0.01534 2.12199 A23 2.13530 0.00122 0.00000 0.00780 0.00114 2.13644 A24 2.02570 -0.00112 -0.00001 0.00548 -0.00119 2.02451 D1 -0.10153 0.00406 -0.00001 0.06886 0.06897 -0.03256 D2 3.11837 0.00224 -0.00003 0.00514 0.00500 3.12337 D3 3.12929 -0.00029 0.00000 -0.00414 -0.00403 3.12527 D4 0.06600 -0.00211 -0.00002 -0.06786 -0.06800 -0.00200 D5 1.66672 0.00227 0.00003 0.16808 0.16817 1.83488 D6 -2.60604 0.00176 0.00003 0.16124 0.16117 -2.44487 D7 -0.47386 0.00168 0.00002 0.14926 0.14909 -0.32476 D8 -1.39931 0.00049 0.00000 0.10613 0.10635 -1.29296 D9 0.61112 -0.00003 0.00000 0.09929 0.09935 0.71047 D10 2.74330 -0.00011 0.00000 0.08731 0.08728 2.83058 D11 -2.66968 0.00177 0.00000 -0.02191 -0.02192 -2.69160 D12 -0.64808 0.00091 0.00000 -0.03145 -0.03145 -0.67953 D13 1.51429 0.00097 0.00000 -0.04254 -0.04253 1.47176 D14 1.48495 -0.00060 -0.00001 -0.05312 -0.05311 1.43184 D15 -2.77664 -0.00147 -0.00001 -0.06266 -0.06264 -2.83928 D16 -0.61427 -0.00141 -0.00001 -0.07375 -0.07372 -0.68799 D17 -0.53954 0.00080 -0.00001 -0.03595 -0.03600 -0.57554 D18 1.48206 -0.00006 -0.00001 -0.04550 -0.04553 1.43653 D19 -2.63875 0.00000 -0.00001 -0.05658 -0.05661 -2.69537 D20 2.94715 0.00061 0.00002 0.06217 0.06214 3.00929 D21 -0.13620 -0.00002 -0.00001 0.02614 0.02623 -0.10997 D22 0.82886 0.00060 0.00002 0.05461 0.05449 0.88335 D23 -2.25449 -0.00003 -0.00001 0.01857 0.01859 -2.23590 D24 -1.17823 0.00112 0.00002 0.05948 0.05945 -1.11878 D25 2.02161 0.00049 -0.00001 0.02344 0.02354 2.04515 D26 -3.08050 -0.00489 0.00006 -0.10254 -0.10230 3.10039 D27 -0.13482 0.00475 0.00001 0.11841 0.11846 -0.01635 D28 0.12154 -0.00549 0.00003 -0.13930 -0.13932 -0.01778 D29 3.06722 0.00415 -0.00002 0.08164 0.08144 -3.13452 Item Value Threshold Converged? Maximum Force 0.013719 0.000450 NO RMS Force 0.003111 0.000300 NO Maximum Displacement 0.274271 0.001800 NO RMS Displacement 0.068345 0.001200 NO Predicted change in Energy=-2.873568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.987739 -1.793763 -2.863693 2 1 0 -1.625650 -2.794382 -3.007183 3 1 0 -1.365264 -1.138839 -2.285757 4 6 0 -3.147162 -1.408278 -3.362073 5 1 0 -3.722284 -2.105032 -3.947430 6 6 0 -3.783258 -0.041012 -3.216402 7 1 0 -3.688434 0.501155 -4.154379 8 1 0 -4.848182 -0.182686 -3.060101 9 6 0 -3.234738 0.829958 -2.066758 10 1 0 -4.009499 1.530829 -1.763906 11 1 0 -3.041918 0.201104 -1.201506 12 6 0 -1.987611 1.623844 -2.380273 13 1 0 -1.706604 2.315692 -1.604498 14 6 0 -1.263800 1.561157 -3.480713 15 1 0 -0.409805 2.195029 -3.628980 16 1 0 -1.501254 0.895099 -4.288357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073749 0.000000 3 H 1.072572 1.824577 0.000000 4 C 1.319562 2.088595 2.099099 0.000000 5 H 2.068821 2.398987 3.041419 1.076510 0.000000 6 C 2.533856 3.504296 2.813898 1.515009 2.190501 7 H 3.134467 4.053603 3.402712 2.136974 2.614610 8 H 3.288811 4.148309 3.693854 2.118190 2.398001 9 C 3.012312 4.075464 2.723794 2.587511 3.519771 10 H 4.043508 5.092733 3.793605 3.454868 4.250853 11 H 2.802437 3.773490 2.404624 2.696152 3.649830 12 C 3.451627 4.477137 2.833490 3.391497 4.401089 13 H 4.307230 5.299712 3.537571 4.362595 5.393987 14 C 3.487161 4.396122 2.954351 3.518334 4.438796 15 H 4.357293 5.172923 3.719116 4.533011 5.437320 16 H 3.081609 3.907576 2.857587 2.978685 3.748332 6 7 8 9 10 6 C 0.000000 7 H 1.087538 0.000000 8 H 1.085617 1.734964 0.000000 9 C 1.543096 2.161507 2.148344 0.000000 10 H 2.152119 2.622532 2.306436 1.087748 0.000000 11 H 2.160558 3.037675 2.619973 1.086875 1.738009 12 C 2.587509 2.701977 3.450881 1.511249 2.115796 13 H 3.530550 3.704334 4.269682 2.180890 2.438185 14 C 2.997412 2.730619 4.008204 2.533479 3.238396 15 H 4.068204 3.727554 5.067183 3.504883 4.108219 16 H 2.689412 2.226409 3.724535 2.818637 3.615010 11 12 13 14 15 11 H 0.000000 12 C 2.127262 0.000000 13 H 2.533169 1.076776 0.000000 14 C 3.194719 1.318635 2.070165 0.000000 15 H 4.098339 2.091648 2.407234 1.073817 0.000000 16 H 3.519080 2.099618 3.043576 1.073456 1.820949 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 1.637913 -1.049547 -0.515292 2 1 0 2.490641 -1.689652 -0.642008 3 1 0 0.760460 -1.306202 -1.076200 4 6 0 1.685865 0.004080 0.277686 5 1 0 2.589337 0.203669 0.827936 6 6 0 0.569695 0.997265 0.528690 7 1 0 0.140758 0.814951 1.511295 8 1 0 1.008739 1.989097 0.574231 9 6 0 -0.557892 1.012583 -0.524618 10 1 0 -1.020911 1.996858 -0.521263 11 1 0 -0.125800 0.885884 -1.513831 12 6 0 -1.649919 -0.014601 -0.334240 13 1 0 -2.482106 0.106368 -1.006756 14 6 0 -1.679056 -0.984323 0.558838 15 1 0 -2.520081 -1.646713 0.642499 16 1 0 -0.880672 -1.147006 1.257712 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3974365 2.5797735 2.1343030 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 223.6955501164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.002978 0.004841 -0.003952 Ang= 0.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723749. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686745059 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0019 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 -0.005107559 -0.000066153 0.001136799 2 1 0.000431745 0.000467853 -0.001047975 3 1 -0.000060942 -0.000303259 -0.000459743 4 6 0.004820926 -0.000461541 -0.000541647 5 1 0.000219989 -0.000408782 -0.000050187 6 6 -0.000565915 0.000501858 0.000680628 7 1 -0.000997776 -0.000551861 0.000498117 8 1 -0.000023736 -0.000889464 0.000767118 9 6 -0.000761636 -0.001579466 -0.000137318 10 1 0.000938674 0.000466271 -0.000885052 11 1 -0.000931212 -0.000051934 -0.000135628 12 6 0.002435852 0.001868152 -0.002552420 13 1 0.001390833 0.000020489 -0.000206268 14 6 -0.003158179 0.002040713 0.000445194 15 1 0.000451709 -0.000809533 0.001367420 16 1 0.000917227 -0.000243344 0.001120962 ------------------------------------------------------------------- Cartesian Forces: Max 0.005107559 RMS 0.001444288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004330764 RMS 0.001150560 Search for a local minimum. Step number 11 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 8 7 6 10 11 DE= -2.38D-03 DEPred=-2.87D-03 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 4.50D-01 DXNew= 7.8568D-01 1.3510D+00 Trust test= 8.27D-01 RLast= 4.50D-01 DXMaxT set to 7.86D-01 ITU= 1 0 0 -1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00237 0.00237 0.00238 0.00246 Eigenvalues --- 0.00258 0.00376 0.02303 0.03629 0.03849 Eigenvalues --- 0.05076 0.05178 0.05296 0.09741 0.09777 Eigenvalues --- 0.13153 0.13515 0.15574 0.15961 0.16002 Eigenvalues --- 0.16026 0.16418 0.16592 0.20952 0.21701 Eigenvalues --- 0.22091 0.25539 0.28436 0.28519 0.28589 Eigenvalues --- 0.31722 0.36990 0.37183 0.37222 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37254 0.37353 Eigenvalues --- 0.37826 0.71144 RFO step: Lambda=-2.01119875D-03 EMin= 1.59526083D-03 Quartic linear search produced a step of 0.01829. Iteration 1 RMS(Cart)= 0.08337982 RMS(Int)= 0.01812902 Iteration 2 RMS(Cart)= 0.01874011 RMS(Int)= 0.00385459 Iteration 3 RMS(Cart)= 0.00090098 RMS(Int)= 0.00373798 Iteration 4 RMS(Cart)= 0.00000699 RMS(Int)= 0.00373798 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00373798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02909 -0.00015 0.00006 0.00141 0.00147 2.03057 R2 2.02687 -0.00047 0.00004 0.00068 0.00072 2.02759 R3 2.49361 -0.00433 0.00039 0.00091 0.00130 2.49491 R4 2.03431 0.00017 0.00001 0.00144 0.00145 2.03576 R5 2.86295 0.00092 -0.00001 -0.00068 -0.00069 2.86226 R6 2.05515 -0.00079 0.00014 0.00231 0.00245 2.05760 R7 2.05152 0.00025 0.00005 0.00285 0.00289 2.05441 R8 2.91603 0.00069 -0.00008 -0.00305 -0.00313 2.91289 R9 2.05555 -0.00061 0.00008 0.00130 0.00138 2.05693 R10 2.05390 -0.00024 0.00008 0.00215 0.00223 2.05613 R11 2.85585 0.00316 -0.00012 0.00273 0.00261 2.85846 R12 2.03481 0.00023 -0.00002 0.00063 0.00061 2.03542 R13 2.49186 -0.00348 0.00038 0.00279 0.00317 2.49503 R14 2.02922 -0.00031 0.00004 0.00107 0.00112 2.03034 R15 2.02854 -0.00090 0.00007 0.00038 0.00045 2.02899 A1 2.03233 -0.00002 -0.00007 -0.00237 -0.01999 2.01234 A2 2.11538 -0.00020 0.00008 0.00370 -0.01291 2.10247 A3 2.13537 0.00024 0.00005 0.00334 -0.01327 2.12210 A4 2.07796 -0.00100 -0.00003 -0.00500 -0.00505 2.07291 A5 2.20960 0.00114 0.00034 0.01330 0.01363 2.22323 A6 1.99554 -0.00014 -0.00027 -0.00823 -0.00852 1.98703 A7 1.90750 -0.00065 0.00034 0.00507 0.00539 1.91288 A8 1.88381 -0.00094 -0.00023 -0.00892 -0.00913 1.87468 A9 2.01726 0.00193 0.00024 0.01139 0.01162 2.02887 A10 1.84914 0.00026 -0.00016 -0.00312 -0.00327 1.84586 A11 1.90730 -0.00049 -0.00007 -0.00430 -0.00443 1.90287 A12 1.89134 -0.00023 -0.00016 -0.00145 -0.00159 1.88975 A13 1.89434 -0.00066 -0.00011 -0.00423 -0.00436 1.88997 A14 1.90667 -0.00137 0.00007 -0.00227 -0.00220 1.90447 A15 2.02116 0.00338 0.00005 0.00858 0.00863 2.02978 A16 1.85200 0.00057 -0.00013 -0.00224 -0.00238 1.84962 A17 1.88290 -0.00163 0.00033 0.00187 0.00220 1.88509 A18 1.89937 -0.00048 -0.00022 -0.00253 -0.00275 1.89662 A19 1.98605 0.00047 -0.00019 -0.00065 -0.00086 1.98519 A20 2.21571 0.00152 0.00001 0.00522 0.00521 2.22093 A21 2.08121 -0.00199 0.00019 -0.00436 -0.00419 2.07703 A22 2.12199 -0.00113 0.00028 0.00350 -0.00079 2.12120 A23 2.13644 0.00066 0.00002 0.00182 -0.00273 2.13371 A24 2.02451 0.00052 -0.00002 -0.00159 -0.00623 2.01828 D1 -0.03256 0.00122 0.00126 0.28793 0.28684 0.25428 D2 3.12337 0.00088 0.00009 0.28085 0.27858 -2.88124 D3 3.12527 -0.00006 -0.00007 -0.06896 -0.06667 3.05859 D4 -0.00200 -0.00040 -0.00124 -0.07604 -0.07493 -0.07693 D5 1.83488 0.00100 0.00308 0.17931 0.18241 2.01729 D6 -2.44487 0.00046 0.00295 0.17348 0.17643 -2.26844 D7 -0.32476 0.00075 0.00273 0.17250 0.17518 -0.14958 D8 -1.29296 0.00068 0.00194 0.17250 0.17448 -1.11848 D9 0.71047 0.00014 0.00182 0.16668 0.16850 0.87897 D10 2.83058 0.00042 0.00160 0.16569 0.16725 2.99783 D11 -2.69160 -0.00019 -0.00040 -0.07894 -0.07935 -2.77095 D12 -0.67953 -0.00060 -0.00058 -0.08512 -0.08570 -0.76523 D13 1.47176 0.00013 -0.00078 -0.08402 -0.08480 1.38696 D14 1.43184 -0.00035 -0.00097 -0.09065 -0.09162 1.34022 D15 -2.83928 -0.00077 -0.00115 -0.09683 -0.09797 -2.93724 D16 -0.68799 -0.00003 -0.00135 -0.09573 -0.09707 -0.78506 D17 -0.57554 -0.00028 -0.00066 -0.08390 -0.08457 -0.66011 D18 1.43653 -0.00069 -0.00083 -0.09008 -0.09092 1.34561 D19 -2.69537 0.00004 -0.00104 -0.08898 -0.09002 -2.78539 D20 3.00929 0.00029 0.00114 0.03657 0.03772 3.04700 D21 -0.10997 -0.00021 0.00048 0.02518 0.02566 -0.08431 D22 0.88335 0.00011 0.00100 0.03481 0.03580 0.91916 D23 -2.23590 -0.00039 0.00034 0.02342 0.02375 -2.21216 D24 -1.11878 0.00055 0.00109 0.03776 0.03886 -1.07992 D25 2.04515 0.00005 0.00043 0.02637 0.02680 2.07195 D26 3.10039 0.00148 -0.00187 0.09485 0.09268 -3.09011 D27 -0.01635 -0.00071 0.00217 -0.09277 -0.09032 -0.10667 D28 -0.01778 0.00093 -0.00255 0.08286 0.08002 0.06224 D29 -3.13452 -0.00127 0.00149 -0.10477 -0.10298 3.04568 Item Value Threshold Converged? Maximum Force 0.004331 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.306521 0.001800 NO RMS Displacement 0.092880 0.001200 NO Predicted change in Energy=-1.433986D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021185 -1.809593 -2.792184 2 1 0 -1.505104 -2.673301 -3.169387 3 1 0 -1.439545 -1.168495 -2.158214 4 6 0 -3.132375 -1.389318 -3.368106 5 1 0 -3.639350 -2.044583 -4.056674 6 6 0 -3.812447 -0.048318 -3.185430 7 1 0 -3.799263 0.499119 -4.126547 8 1 0 -4.860544 -0.241636 -2.970933 9 6 0 -3.249574 0.855197 -2.070592 10 1 0 -4.018299 1.573990 -1.792768 11 1 0 -3.067056 0.253651 -1.182507 12 6 0 -1.989382 1.623129 -2.402625 13 1 0 -1.683899 2.309696 -1.630974 14 6 0 -1.270031 1.539492 -3.506600 15 1 0 -0.359639 2.097055 -3.627699 16 1 0 -1.475509 0.813788 -4.270769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074529 0.000000 3 H 1.072954 1.814169 0.000000 4 C 1.320250 2.082333 2.092433 0.000000 5 H 2.067031 2.395323 3.034935 1.077275 0.000000 6 C 2.542705 3.494942 2.817913 1.514645 2.184972 7 H 3.205033 4.030331 3.496219 2.141534 2.549681 8 H 3.248446 4.148657 3.636319 2.112224 2.433262 9 C 3.021711 4.086664 2.716471 2.595212 3.536265 10 H 4.054125 5.123544 3.782162 3.470986 4.285201 11 H 2.818135 3.867096 2.371350 2.735043 3.724277 12 C 3.454902 4.391100 2.855735 3.363543 4.348607 13 H 4.293101 5.218136 3.526402 4.335714 5.354210 14 C 3.505851 4.232800 3.029864 3.473533 4.331495 15 H 4.326745 4.927316 3.740241 4.462090 5.300349 16 H 3.060409 3.657008 2.897176 2.900634 3.591424 6 7 8 9 10 6 C 0.000000 7 H 1.088835 0.000000 8 H 1.087147 1.735073 0.000000 9 C 1.541437 2.157753 2.146831 0.000000 10 H 2.147968 2.578730 2.322488 1.088479 0.000000 11 H 2.158355 3.043641 2.580771 1.088056 1.737980 12 C 2.594241 2.740616 3.470432 1.512630 2.119161 13 H 3.536564 3.739096 4.289040 2.181782 2.452930 14 C 3.014660 2.804234 4.043655 2.539482 3.239041 15 H 4.089024 3.825345 5.114584 3.509775 4.126301 16 H 2.717070 2.349393 3.776500 2.826623 3.631002 11 12 13 14 15 11 H 0.000000 12 C 2.127332 0.000000 13 H 2.518248 1.077098 0.000000 14 C 3.206882 1.320311 2.069414 0.000000 15 H 4.087446 2.093198 2.405367 1.074409 0.000000 16 H 3.519111 2.099776 3.041330 1.073696 1.818098 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 1.654188 -1.010371 -0.576553 2 1 0 2.357643 -1.817747 -0.487626 3 1 0 0.797908 -1.213804 -1.190253 4 6 0 1.661047 -0.017713 0.293874 5 1 0 2.514335 0.098418 0.941126 6 6 0 0.578556 1.018192 0.515828 7 1 0 0.165556 0.906149 1.517047 8 1 0 1.055193 1.995165 0.500647 9 6 0 -0.575713 1.027585 -0.505741 10 1 0 -1.053853 2.004837 -0.471866 11 1 0 -0.164909 0.929790 -1.508509 12 6 0 -1.646633 -0.023793 -0.316571 13 1 0 -2.477868 0.077056 -0.994079 14 6 0 -1.658706 -1.001670 0.570464 15 1 0 -2.448720 -1.729467 0.593817 16 1 0 -0.821724 -1.203782 1.211896 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3011782 2.6024888 2.1430966 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 223.5834719587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005425 -0.002285 -0.001975 Ang= -0.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683248274 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0019 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 0.009152256 0.014761629 -0.019649614 2 1 -0.006672359 -0.008107620 0.010042342 3 1 -0.002326828 -0.002245812 0.004311162 4 6 0.001031176 -0.002538245 0.001868258 5 1 0.001753141 0.001029596 -0.002360561 6 6 -0.003914288 -0.000774540 0.004523646 7 1 0.001042215 -0.002750628 0.000401851 8 1 -0.000321990 0.000809310 0.000732877 9 6 -0.000797758 -0.002217221 0.001051710 10 1 0.001237767 0.000058484 -0.000907930 11 1 -0.000682471 0.000592237 -0.000365102 12 6 0.002315255 0.002808345 -0.004779744 13 1 0.000241656 0.000718134 -0.000642323 14 6 0.003553046 -0.008877061 0.007712948 15 1 -0.002770739 0.003183286 -0.000579703 16 1 -0.002840079 0.003550105 -0.001359816 ------------------------------------------------------------------- Cartesian Forces: Max 0.019649614 RMS 0.005069822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013289282 RMS 0.002744752 Search for a local minimum. Step number 12 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 8 7 6 10 12 11 DE= 3.50D-03 DEPred=-1.43D-03 R=-2.44D+00 Trust test=-2.44D+00 RLast= 6.82D-01 DXMaxT set to 3.93D-01 ITU= -1 1 0 0 -1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00237 0.00243 0.00249 0.00250 Eigenvalues --- 0.00294 0.02192 0.03547 0.03737 0.04650 Eigenvalues --- 0.05122 0.05196 0.05266 0.09816 0.09840 Eigenvalues --- 0.12935 0.13626 0.15434 0.15879 0.15987 Eigenvalues --- 0.16066 0.16413 0.16491 0.20737 0.21353 Eigenvalues --- 0.22065 0.23154 0.27164 0.28405 0.28541 Eigenvalues --- 0.28686 0.36939 0.37179 0.37216 0.37226 Eigenvalues --- 0.37230 0.37230 0.37231 0.37252 0.37282 Eigenvalues --- 0.37500 0.69758 RFO step: Lambda=-1.39379052D-03 EMin= 1.76454977D-03 Quartic linear search produced a step of -0.81752. Iteration 1 RMS(Cart)= 0.06349499 RMS(Int)= 0.01216623 Iteration 2 RMS(Cart)= 0.01418635 RMS(Int)= 0.00080501 Iteration 3 RMS(Cart)= 0.00041837 RMS(Int)= 0.00069499 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00069499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03057 -0.00021 -0.00120 -0.00047 -0.00168 2.02889 R2 2.02759 -0.00006 -0.00059 -0.00125 -0.00183 2.02575 R3 2.49491 -0.00358 -0.00106 -0.00861 -0.00967 2.48524 R4 2.03576 0.00006 -0.00118 0.00123 0.00005 2.03581 R5 2.86226 -0.00055 0.00056 0.00632 0.00689 2.86915 R6 2.05760 -0.00172 -0.00200 -0.00332 -0.00533 2.05227 R7 2.05441 0.00031 -0.00236 0.00018 -0.00218 2.05222 R8 2.91289 0.00008 0.00256 0.00421 0.00677 2.91967 R9 2.05693 -0.00107 -0.00113 -0.00338 -0.00451 2.05242 R10 2.05613 -0.00074 -0.00182 -0.00155 -0.00337 2.05275 R11 2.85846 0.00104 -0.00213 0.01782 0.01569 2.87415 R12 2.03542 0.00007 -0.00050 0.00129 0.00079 2.03621 R13 2.49503 -0.00581 -0.00259 -0.00599 -0.00858 2.48645 R14 2.03034 -0.00063 -0.00091 -0.00130 -0.00221 2.02813 R15 2.02899 -0.00089 -0.00037 -0.00323 -0.00361 2.02539 A1 2.01234 -0.00004 0.01634 0.00219 0.01566 2.02800 A2 2.10247 0.00338 0.01055 0.00543 0.01312 2.11558 A3 2.12210 0.00154 0.01085 0.00945 0.01744 2.13954 A4 2.07291 0.00039 0.00413 -0.00560 -0.00198 2.07094 A5 2.22323 -0.00112 -0.01114 0.01053 -0.00112 2.22211 A6 1.98703 0.00074 0.00696 -0.00460 0.00185 1.98887 A7 1.91288 -0.00230 -0.00440 -0.00752 -0.01190 1.90098 A8 1.87468 0.00111 0.00746 -0.00791 -0.00047 1.87421 A9 2.02887 0.00050 -0.00950 0.01293 0.00345 2.03232 A10 1.84586 0.00033 0.00268 0.00266 0.00533 1.85119 A11 1.90287 0.00135 0.00362 0.00104 0.00472 1.90759 A12 1.88975 -0.00099 0.00130 -0.00205 -0.00077 1.88898 A13 1.88997 0.00022 0.00357 -0.00838 -0.00473 1.88524 A14 1.90447 -0.00012 0.00180 -0.00313 -0.00143 1.90303 A15 2.02978 0.00027 -0.00705 0.02190 0.01482 2.04460 A16 1.84962 0.00010 0.00195 0.00258 0.00455 1.85417 A17 1.88509 -0.00090 -0.00179 -0.01769 -0.01944 1.86565 A18 1.89662 0.00040 0.00225 0.00304 0.00521 1.90183 A19 1.98519 0.00111 0.00071 0.00180 0.00252 1.98771 A20 2.22093 -0.00070 -0.00426 0.01078 0.00653 2.22745 A21 2.07703 -0.00041 0.00342 -0.01253 -0.00909 2.06793 A22 2.12120 -0.00099 0.00065 -0.01305 -0.01084 2.11036 A23 2.13371 0.00076 0.00223 0.00718 0.01098 2.14469 A24 2.01828 0.00116 0.00510 0.00277 0.00943 2.02771 D1 0.25428 -0.01198 -0.23449 0.00497 -0.22955 0.02473 D2 -2.88124 -0.01329 -0.22774 -0.06553 -0.29322 3.10872 D3 3.05859 0.00527 0.05451 0.06569 0.12014 -3.10445 D4 -0.07693 0.00396 0.06126 -0.00482 0.05647 -0.02046 D5 2.01729 0.00101 -0.14912 0.22133 0.07220 2.08949 D6 -2.26844 0.00082 -0.14424 0.21643 0.07221 -2.19622 D7 -0.14958 0.00073 -0.14322 0.21632 0.07316 -0.07642 D8 -1.11848 -0.00025 -0.14264 0.15377 0.01108 -1.10740 D9 0.87897 -0.00043 -0.13775 0.14887 0.01109 0.89007 D10 2.99783 -0.00053 -0.13673 0.14876 0.01204 3.00987 D11 -2.77095 -0.00124 0.06487 -0.09533 -0.03045 -2.80140 D12 -0.76523 -0.00107 0.07006 -0.09841 -0.02836 -0.79358 D13 1.38696 -0.00042 0.06933 -0.08071 -0.01137 1.37559 D14 1.34022 0.00035 0.07490 -0.09585 -0.02095 1.31927 D15 -2.93724 0.00053 0.08009 -0.09894 -0.01886 -2.95610 D16 -0.78506 0.00117 0.07936 -0.08124 -0.00188 -0.78693 D17 -0.66011 -0.00022 0.06914 -0.09845 -0.02931 -0.68942 D18 1.34561 -0.00004 0.07433 -0.10153 -0.02722 1.31840 D19 -2.78539 0.00060 0.07359 -0.08383 -0.01023 -2.79562 D20 3.04700 -0.00027 -0.03083 0.02169 -0.00921 3.03780 D21 -0.08431 0.00023 -0.02098 0.01651 -0.00452 -0.08883 D22 0.91916 -0.00004 -0.02927 0.03144 0.00218 0.92133 D23 -2.21216 0.00046 -0.01942 0.02625 0.00687 -2.20529 D24 -1.07992 0.00010 -0.03177 0.03605 0.00432 -1.07561 D25 2.07195 0.00059 -0.02191 0.03087 0.00900 2.08096 D26 -3.09011 -0.00371 -0.07577 0.03105 -0.04468 -3.13480 D27 -0.10667 0.00367 0.07384 0.00696 0.08080 -0.02588 D28 0.06224 -0.00320 -0.06542 0.02554 -0.03987 0.02237 D29 3.04568 0.00418 0.08419 0.00145 0.08561 3.13129 Item Value Threshold Converged? Maximum Force 0.013289 0.000450 NO RMS Force 0.002745 0.000300 NO Maximum Displacement 0.253375 0.001800 NO RMS Displacement 0.073729 0.001200 NO Predicted change in Energy=-1.112524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015906 -1.826396 -2.822037 2 1 0 -1.621089 -2.801764 -3.035307 3 1 0 -1.478577 -1.246252 -2.098258 4 6 0 -3.105668 -1.387983 -3.413460 5 1 0 -3.614904 -2.037755 -4.105598 6 6 0 -3.803344 -0.058300 -3.188978 7 1 0 -3.820264 0.492825 -4.124608 8 1 0 -4.840261 -0.272608 -2.947624 9 6 0 -3.224333 0.843186 -2.075804 10 1 0 -3.989270 1.560219 -1.792374 11 1 0 -3.033095 0.238539 -1.193867 12 6 0 -1.972882 1.640599 -2.409327 13 1 0 -1.672619 2.325904 -1.633929 14 6 0 -1.258633 1.590015 -3.513206 15 1 0 -0.384487 2.201076 -3.632838 16 1 0 -1.487871 0.928571 -4.324792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073642 0.000000 3 H 1.071983 1.821535 0.000000 4 C 1.315131 2.084648 2.096967 0.000000 5 H 2.061309 2.388416 3.036410 1.077302 0.000000 6 C 2.540815 3.508910 2.829389 1.518288 2.189507 7 H 3.214217 4.108196 3.551617 2.133968 2.538971 8 H 3.225990 4.094800 3.601434 2.114208 2.440931 9 C 3.023877 4.095938 2.722852 2.604135 3.545762 10 H 4.052597 5.116646 3.778019 3.478587 4.293783 11 H 2.819498 3.824671 2.332178 2.752714 3.741416 12 C 3.491738 4.500022 2.945336 3.385823 4.370796 13 H 4.332556 5.315966 3.607429 4.360426 5.378023 14 C 3.566937 4.432549 3.177241 3.505704 4.366194 15 H 4.420346 5.187932 3.928872 4.509357 5.350400 16 H 3.182285 3.949168 3.112458 2.968875 3.656693 6 7 8 9 10 6 C 0.000000 7 H 1.086016 0.000000 8 H 1.085991 1.735389 0.000000 9 C 1.545020 2.162287 2.148555 0.000000 10 H 2.145851 2.570449 2.327669 1.086093 0.000000 11 H 2.159136 3.045250 2.569589 1.086270 1.737619 12 C 2.616239 2.769909 3.488837 1.520932 2.110193 13 H 3.555643 3.765108 4.302559 2.191238 2.445047 14 C 3.049200 2.852996 4.076433 2.547127 3.227775 15 H 4.121938 3.868400 5.142232 3.511830 4.097862 16 H 2.761413 2.381177 3.818106 2.842629 3.615124 11 12 13 14 15 11 H 0.000000 12 C 2.137093 0.000000 13 H 2.530146 1.077517 0.000000 14 C 3.217847 1.315773 2.060243 0.000000 15 H 4.100641 2.081853 2.381282 1.073238 0.000000 16 H 3.559010 2.100291 3.037666 1.071788 1.820859 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 1.680717 -1.013977 -0.553385 2 1 0 2.508255 -1.695386 -0.613133 3 1 0 0.889636 -1.167099 -1.260416 4 6 0 1.659884 -0.043186 0.333575 5 1 0 2.504932 0.073747 0.991450 6 6 0 0.587198 1.016100 0.513736 7 1 0 0.172959 0.931165 1.514047 8 1 0 1.077207 1.984383 0.472587 9 6 0 -0.563413 1.012452 -0.517365 10 1 0 -1.042115 1.986974 -0.489968 11 1 0 -0.145321 0.907363 -1.514431 12 6 0 -1.660321 -0.024242 -0.329503 13 1 0 -2.484950 0.084009 -1.014567 14 6 0 -1.707463 -0.991356 0.561410 15 1 0 -2.537268 -1.671219 0.593831 16 1 0 -0.922939 -1.168681 1.269794 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3469799 2.5285263 2.1118743 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 222.7917066726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004855 0.003060 -0.000280 Ang= -0.66 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000615 0.005355 0.001748 Ang= 0.65 deg. Keep R1 ints in memory in canonical form, NReq=4723677. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687338842 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0019 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 0.000129701 -0.000264946 0.001954395 2 1 -0.000024863 0.000109627 -0.000167725 3 1 0.001116759 0.000948116 -0.001228254 4 6 -0.003318616 -0.000074402 0.002146897 5 1 0.001158831 0.001316481 -0.001992430 6 6 0.004312782 0.000812998 -0.000519422 7 1 -0.000258789 0.000421958 -0.000379405 8 1 -0.000468246 -0.000128167 0.000803547 9 6 0.001239125 0.000443780 -0.001722584 10 1 -0.001019486 0.000045228 0.000296105 11 1 -0.000048323 0.000529720 0.000491996 12 6 -0.001921390 -0.002057051 0.000028222 13 1 -0.000236431 -0.000934426 0.000572532 14 6 0.000270365 -0.001515571 0.000412253 15 1 -0.000391348 0.001000614 -0.000757821 16 1 -0.000540068 -0.000653959 0.000061694 ------------------------------------------------------------------- Cartesian Forces: Max 0.004312782 RMS 0.001221367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005248679 RMS 0.001317480 Search for a local minimum. Step number 13 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 12 11 13 DE= -5.94D-04 DEPred=-1.11D-03 R= 5.34D-01 TightC=F SS= 1.41D+00 RLast= 6.44D-01 DXNew= 6.6068D-01 1.9326D+00 Trust test= 5.34D-01 RLast= 6.44D-01 DXMaxT set to 6.61D-01 ITU= 1 -1 1 0 0 -1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.00237 0.00239 0.00245 0.00257 Eigenvalues --- 0.00480 0.02342 0.03504 0.03733 0.05035 Eigenvalues --- 0.05131 0.05159 0.05263 0.09892 0.09985 Eigenvalues --- 0.13272 0.13643 0.15501 0.15910 0.15987 Eigenvalues --- 0.16062 0.16402 0.16646 0.20996 0.21901 Eigenvalues --- 0.22151 0.25298 0.28303 0.28498 0.28660 Eigenvalues --- 0.33395 0.36951 0.37161 0.37223 0.37226 Eigenvalues --- 0.37230 0.37230 0.37236 0.37266 0.37385 Eigenvalues --- 0.37521 0.68136 RFO step: Lambda=-1.06681429D-03 EMin= 1.08679955D-03 Quartic linear search produced a step of -0.23135. Iteration 1 RMS(Cart)= 0.06694650 RMS(Int)= 0.00490261 Iteration 2 RMS(Cart)= 0.00603790 RMS(Int)= 0.00038741 Iteration 3 RMS(Cart)= 0.00005214 RMS(Int)= 0.00038322 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02889 -0.00008 0.00005 0.00026 0.00031 2.02920 R2 2.02575 0.00024 0.00026 -0.00063 -0.00038 2.02538 R3 2.48524 0.00100 0.00194 -0.00150 0.00044 2.48568 R4 2.03581 -0.00006 -0.00035 0.00115 0.00081 2.03661 R5 2.86915 -0.00232 -0.00143 0.00304 0.00161 2.87076 R6 2.05227 0.00055 0.00067 -0.00169 -0.00103 2.05124 R7 2.05222 0.00065 -0.00016 0.00173 0.00157 2.05379 R8 2.91967 -0.00327 -0.00084 -0.00222 -0.00306 2.91660 R9 2.05242 0.00083 0.00072 -0.00119 -0.00046 2.05195 R10 2.05275 0.00010 0.00026 -0.00066 -0.00040 2.05236 R11 2.87415 -0.00457 -0.00423 0.00859 0.00436 2.87851 R12 2.03621 -0.00025 -0.00032 0.00080 0.00047 2.03669 R13 2.48645 -0.00008 0.00125 -0.00121 0.00004 2.48649 R14 2.02813 0.00034 0.00025 0.00000 0.00025 2.02838 R15 2.02539 0.00047 0.00073 -0.00183 -0.00111 2.02428 A1 2.02800 0.00014 0.00100 -0.00353 -0.00367 2.02434 A2 2.11558 -0.00008 -0.00005 0.00084 -0.00034 2.11524 A3 2.13954 -0.00004 -0.00096 0.00362 0.00152 2.14106 A4 2.07094 0.00115 0.00163 -0.00331 -0.00285 2.06808 A5 2.22211 -0.00141 -0.00289 0.01036 0.00630 2.22841 A6 1.98887 0.00032 0.00154 -0.00330 -0.00293 1.98595 A7 1.90098 0.00039 0.00151 -0.00368 -0.00218 1.89880 A8 1.87421 0.00088 0.00222 -0.00659 -0.00436 1.86986 A9 2.03232 -0.00154 -0.00349 0.01113 0.00765 2.03997 A10 1.85119 -0.00005 -0.00048 0.00257 0.00210 1.85329 A11 1.90759 0.00049 -0.00007 0.00069 0.00062 1.90821 A12 1.88898 -0.00005 0.00055 -0.00486 -0.00431 1.88467 A13 1.88524 0.00088 0.00210 -0.00553 -0.00344 1.88180 A14 1.90303 0.00211 0.00084 -0.00079 0.00007 1.90310 A15 2.04460 -0.00525 -0.00542 0.00991 0.00449 2.04909 A16 1.85417 -0.00088 -0.00050 0.00080 0.00031 1.85448 A17 1.86565 0.00245 0.00399 -0.00907 -0.00509 1.86056 A18 1.90183 0.00100 -0.00057 0.00368 0.00313 1.90495 A19 1.98771 0.00066 -0.00038 0.00293 0.00173 1.98944 A20 2.22745 -0.00292 -0.00272 0.00550 0.00197 2.22943 A21 2.06793 0.00226 0.00307 -0.00746 -0.00519 2.06274 A22 2.11036 0.00081 0.00269 -0.00728 -0.00456 2.10581 A23 2.14469 -0.00109 -0.00191 0.00416 0.00228 2.14697 A24 2.02771 0.00030 -0.00074 0.00337 0.00266 2.03037 D1 0.02473 -0.00051 -0.01325 -0.14057 -0.15383 -0.12911 D2 3.10872 0.00078 0.00339 -0.05537 -0.05204 3.05669 D3 -3.10445 -0.00226 -0.01237 -0.23371 -0.24602 2.93271 D4 -0.02046 -0.00097 0.00427 -0.14852 -0.14423 -0.16469 D5 2.08949 -0.00086 -0.05890 0.10245 0.04355 2.13305 D6 -2.19622 -0.00027 -0.05752 0.10020 0.04267 -2.15355 D7 -0.07642 -0.00069 -0.05745 0.09623 0.03878 -0.03764 D8 -1.10740 0.00040 -0.04293 0.18423 0.14131 -0.96609 D9 0.89007 0.00099 -0.04155 0.18198 0.14043 1.03050 D10 3.00987 0.00057 -0.04148 0.17801 0.13654 -3.13678 D11 -2.80140 -0.00047 0.02540 -0.10668 -0.08127 -2.88267 D12 -0.79358 0.00006 0.02639 -0.10909 -0.08270 -0.87629 D13 1.37559 -0.00080 0.02225 -0.09716 -0.07491 1.30068 D14 1.31927 -0.00024 0.02604 -0.11071 -0.08466 1.23460 D15 -2.95610 0.00029 0.02703 -0.11312 -0.08609 -3.04220 D16 -0.78693 -0.00058 0.02289 -0.10119 -0.07830 -0.86523 D17 -0.68942 -0.00041 0.02635 -0.11149 -0.08514 -0.77456 D18 1.31840 0.00012 0.02733 -0.11390 -0.08657 1.23182 D19 -2.79562 -0.00074 0.02319 -0.10197 -0.07878 -2.87440 D20 3.03780 -0.00001 -0.00659 0.05851 0.05197 3.08977 D21 -0.08883 -0.00005 -0.00489 -0.02008 -0.02501 -0.11384 D22 0.92133 0.00042 -0.00879 0.06624 0.05749 0.97882 D23 -2.20529 0.00038 -0.00708 -0.01236 -0.01950 -2.22478 D24 -1.07561 -0.00031 -0.00999 0.06817 0.05823 -1.01738 D25 2.08096 -0.00035 -0.00828 -0.01042 -0.01875 2.06220 D26 -3.13480 -0.00107 -0.01110 -0.03144 -0.04263 3.10575 D27 -0.02588 -0.00014 0.00220 -0.02191 -0.01979 -0.04567 D28 0.02237 -0.00109 -0.00929 -0.11329 -0.12249 -0.10012 D29 3.13129 -0.00016 0.00402 -0.10375 -0.09965 3.03164 Item Value Threshold Converged? Maximum Force 0.005249 0.000450 NO RMS Force 0.001317 0.000300 NO Maximum Displacement 0.218318 0.001800 NO RMS Displacement 0.070455 0.001200 NO Predicted change in Energy=-7.908519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.001409 -1.797596 -2.835522 2 1 0 -1.612976 -2.778332 -3.036358 3 1 0 -1.401716 -1.175832 -2.201094 4 6 0 -3.103748 -1.370200 -3.412029 5 1 0 -3.548298 -1.976303 -4.184372 6 6 0 -3.835579 -0.062665 -3.161918 7 1 0 -3.907128 0.482583 -4.097778 8 1 0 -4.854332 -0.314853 -2.879573 9 6 0 -3.255115 0.864775 -2.073341 10 1 0 -4.011174 1.605147 -1.829848 11 1 0 -3.091111 0.288507 -1.167501 12 6 0 -1.985279 1.634713 -2.412411 13 1 0 -1.656619 2.302679 -1.633060 14 6 0 -1.239812 1.523494 -3.490938 15 1 0 -0.379748 2.150717 -3.628800 16 1 0 -1.439161 0.813043 -4.267465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073805 0.000000 3 H 1.071784 1.819423 0.000000 4 C 1.315363 2.084793 2.097869 0.000000 5 H 2.060145 2.388860 3.030174 1.077729 0.000000 6 C 2.545722 3.511492 2.843592 1.519139 2.188597 7 H 3.228664 4.125931 3.553145 2.132716 2.486439 8 H 3.215531 4.074273 3.622455 2.112300 2.483676 9 C 3.039888 4.110505 2.759618 2.609619 3.551638 10 H 4.077891 5.140224 3.831572 3.489901 4.311012 11 H 2.884713 3.883685 2.463059 2.790945 3.799986 12 C 3.458328 4.472458 2.878258 3.358529 4.315358 13 H 4.286847 5.271416 3.533791 4.330007 5.328915 14 C 3.469761 4.341843 2.996043 3.442957 4.249534 15 H 4.341457 5.115404 3.761475 4.456907 5.232654 16 H 3.030184 3.800500 2.868260 2.875616 3.497973 6 7 8 9 10 6 C 0.000000 7 H 1.085472 0.000000 8 H 1.086819 1.736987 0.000000 9 C 1.543399 2.160911 2.144534 0.000000 10 H 2.141691 2.532683 2.345045 1.085847 0.000000 11 H 2.157603 3.047962 2.530648 1.086061 1.737458 12 C 2.620394 2.803814 3.500074 1.523240 2.108200 13 H 3.560916 3.801629 4.316323 2.194677 2.463576 14 C 3.059765 2.926829 4.100981 2.550478 3.232079 15 H 4.130352 3.930015 5.163553 3.512953 4.089148 16 H 2.780632 2.495768 3.855099 2.848604 3.631068 11 12 13 14 15 11 H 0.000000 12 C 2.141247 0.000000 13 H 2.516228 1.077768 0.000000 14 C 3.217276 1.315793 2.057321 0.000000 15 H 4.108200 2.079325 2.374125 1.073370 0.000000 16 H 3.551598 2.101098 3.034204 1.071203 1.821983 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 1.642460 -1.023008 -0.563970 2 1 0 2.475937 -1.694545 -0.650058 3 1 0 0.793649 -1.246767 -1.178928 4 6 0 1.645744 -0.041853 0.312103 5 1 0 2.449908 0.005433 1.028052 6 6 0 0.601729 1.047178 0.490503 7 1 0 0.225621 1.007733 1.507968 8 1 0 1.113987 2.000793 0.393624 9 6 0 -0.586803 1.042525 -0.494104 10 1 0 -1.086943 2.003144 -0.415783 11 1 0 -0.205718 0.980081 -1.509192 12 6 0 -1.657235 -0.022912 -0.295915 13 1 0 -2.485509 0.055404 -0.981053 14 6 0 -1.643587 -1.030602 0.550067 15 1 0 -2.479957 -1.699987 0.617396 16 1 0 -0.814813 -1.239254 1.195878 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2316195 2.6144219 2.1256164 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 223.1502216003 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.002264 -0.007473 -0.002001 Ang= -0.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685418416 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0019 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 0.003684107 0.001380882 -0.001692022 2 1 0.001475466 0.001182983 -0.003010115 3 1 -0.004166922 -0.001753677 0.006524208 4 6 0.000581112 0.003504433 -0.004083546 5 1 -0.004898905 -0.003199613 0.005520204 6 6 0.006094624 0.001289252 -0.002681703 7 1 -0.000300954 0.001174092 -0.000678606 8 1 -0.000060097 -0.000201105 0.000424370 9 6 0.002856590 0.000486184 -0.001394109 10 1 -0.001383856 0.000060582 0.000497014 11 1 0.000655693 0.000090311 0.000556843 12 6 0.001429902 -0.008411037 0.003885643 13 1 -0.003979192 0.003199288 -0.001561152 14 6 -0.001354521 0.001604202 -0.001398748 15 1 0.001726364 -0.001602428 0.000495597 16 1 -0.002359413 0.001195650 -0.001403880 ------------------------------------------------------------------- Cartesian Forces: Max 0.008411037 RMS 0.002839137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007816623 RMS 0.002141579 Search for a local minimum. Step number 14 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 12 14 13 DE= 1.92D-03 DEPred=-7.91D-04 R=-2.43D+00 Trust test=-2.43D+00 RLast= 5.20D-01 DXMaxT set to 3.30D-01 ITU= -1 1 -1 1 0 0 -1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00238 0.00239 0.00252 0.00258 Eigenvalues --- 0.02208 0.03255 0.03454 0.04150 0.04735 Eigenvalues --- 0.05141 0.05211 0.05266 0.09913 0.09993 Eigenvalues --- 0.13031 0.13775 0.15437 0.15875 0.15952 Eigenvalues --- 0.16065 0.16362 0.16507 0.19981 0.21200 Eigenvalues --- 0.22072 0.23111 0.26887 0.28316 0.28518 Eigenvalues --- 0.28671 0.36939 0.37168 0.37215 0.37227 Eigenvalues --- 0.37228 0.37230 0.37231 0.37238 0.37270 Eigenvalues --- 0.37497 0.68277 RFO step: Lambda=-8.81364282D-04 EMin= 1.75120636D-03 Quartic linear search produced a step of -0.80152. Iteration 1 RMS(Cart)= 0.07100750 RMS(Int)= 0.00390206 Iteration 2 RMS(Cart)= 0.00422867 RMS(Int)= 0.00023767 Iteration 3 RMS(Cart)= 0.00002005 RMS(Int)= 0.00023712 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02920 0.00002 -0.00025 0.00045 0.00020 2.02940 R2 2.02538 0.00051 0.00030 0.00128 0.00158 2.02696 R3 2.48568 0.00137 -0.00035 0.00537 0.00502 2.49069 R4 2.03661 -0.00014 -0.00065 -0.00003 -0.00068 2.03594 R5 2.87076 -0.00310 -0.00129 -0.01234 -0.01363 2.85713 R6 2.05124 0.00119 0.00082 0.00323 0.00405 2.05530 R7 2.05379 0.00021 -0.00125 0.00326 0.00200 2.05579 R8 2.91660 -0.00316 0.00246 -0.01599 -0.01353 2.90307 R9 2.05195 0.00112 0.00037 0.00394 0.00431 2.05627 R10 2.05236 0.00052 0.00032 0.00175 0.00207 2.05443 R11 2.87851 -0.00582 -0.00349 -0.02255 -0.02604 2.85246 R12 2.03669 -0.00036 -0.00038 -0.00082 -0.00120 2.03549 R13 2.48649 0.00066 -0.00003 0.00033 0.00030 2.48679 R14 2.02838 0.00038 -0.00020 0.00148 0.00128 2.02966 R15 2.02428 0.00066 0.00089 0.00208 0.00296 2.02724 A1 2.02434 0.00073 0.00294 -0.00170 0.00119 2.02552 A2 2.11524 -0.00040 0.00028 0.00158 0.00180 2.11704 A3 2.14106 -0.00009 -0.00122 0.00083 -0.00045 2.14061 A4 2.06808 0.00232 0.00229 0.00639 0.00972 2.07781 A5 2.22841 -0.00301 -0.00505 -0.00909 -0.01309 2.21532 A6 1.98595 0.00077 0.00234 0.00026 0.00365 1.98960 A7 1.89880 0.00204 0.00175 0.00735 0.00911 1.90791 A8 1.86986 0.00021 0.00349 0.00298 0.00644 1.87629 A9 2.03997 -0.00285 -0.00613 -0.00613 -0.01225 2.02772 A10 1.85329 -0.00023 -0.00168 -0.00119 -0.00290 1.85040 A11 1.90821 0.00019 -0.00050 0.00179 0.00133 1.90954 A12 1.88467 0.00083 0.00346 -0.00461 -0.00115 1.88352 A13 1.88180 0.00116 0.00276 0.00409 0.00701 1.88881 A14 1.90310 0.00185 -0.00005 0.01072 0.01054 1.91364 A15 2.04909 -0.00539 -0.00359 -0.03011 -0.03367 2.01542 A16 1.85448 -0.00075 -0.00025 -0.00511 -0.00545 1.84904 A17 1.86056 0.00200 0.00408 0.01877 0.02293 1.88349 A18 1.90495 0.00147 -0.00251 0.00358 0.00100 1.90595 A19 1.98944 -0.00003 -0.00139 0.00142 0.00039 1.98983 A20 2.22943 -0.00295 -0.00158 -0.01638 -0.01760 2.21183 A21 2.06274 0.00309 0.00416 0.01418 0.01870 2.08144 A22 2.10581 0.00133 0.00365 0.00825 0.01185 2.11765 A23 2.14697 -0.00145 -0.00183 -0.00777 -0.00965 2.13732 A24 2.03037 0.00012 -0.00214 -0.00010 -0.00229 2.02808 D1 -0.12911 0.00417 0.12330 -0.00646 0.11684 -0.01227 D2 3.05669 0.00197 0.04171 0.06584 0.10755 -3.11894 D3 2.93271 0.00782 0.19719 0.00453 0.20172 3.13442 D4 -0.16469 0.00562 0.11560 0.07683 0.19244 0.02775 D5 2.13305 0.00100 -0.03491 0.00198 -0.03296 2.10009 D6 -2.15355 0.00184 -0.03420 0.00576 -0.02843 -2.18198 D7 -0.03764 0.00118 -0.03108 -0.00202 -0.03311 -0.07075 D8 -0.96609 -0.00115 -0.11326 0.07128 -0.04200 -1.00809 D9 1.03050 -0.00030 -0.11256 0.07505 -0.03747 0.99302 D10 -3.13678 -0.00096 -0.10944 0.06728 -0.04215 3.10425 D11 -2.88267 0.00071 0.06514 -0.04202 0.02311 -2.85956 D12 -0.87629 0.00140 0.06629 -0.04033 0.02596 -0.85032 D13 1.30068 0.00082 0.06004 -0.04956 0.01046 1.31114 D14 1.23460 -0.00002 0.06786 -0.04883 0.01902 1.25362 D15 -3.04220 0.00066 0.06900 -0.04715 0.02187 -3.02032 D16 -0.86523 0.00008 0.06276 -0.05637 0.00637 -0.85886 D17 -0.77456 -0.00030 0.06824 -0.04588 0.02236 -0.75220 D18 1.23182 0.00038 0.06939 -0.04420 0.02522 1.25704 D19 -2.87440 -0.00020 0.06314 -0.05342 0.00972 -2.86468 D20 3.08977 -0.00085 -0.04166 0.04114 -0.00059 3.08918 D21 -0.11384 0.00150 0.02005 0.02640 0.04627 -0.06757 D22 0.97882 -0.00038 -0.04608 0.04093 -0.00500 0.97383 D23 -2.22478 0.00197 0.01563 0.02619 0.04186 -2.18293 D24 -1.01738 -0.00125 -0.04667 0.03545 -0.01114 -1.02852 D25 2.06220 0.00111 0.01503 0.02070 0.03571 2.09792 D26 3.10575 0.00084 0.03417 -0.01509 0.01901 3.12476 D27 -0.04567 0.00122 0.01586 0.03149 0.04728 0.00161 D28 -0.10012 0.00317 0.09818 -0.03083 0.06742 -0.03270 D29 3.03164 0.00356 0.07987 0.01576 0.09569 3.12734 Item Value Threshold Converged? Maximum Force 0.007817 0.000450 NO RMS Force 0.002142 0.000300 NO Maximum Displacement 0.274583 0.001800 NO RMS Displacement 0.070388 0.001200 NO Predicted change in Energy=-6.013066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.983185 -1.758610 -2.817963 2 1 0 -1.530016 -2.698664 -3.071386 3 1 0 -1.489391 -1.187842 -2.055791 4 6 0 -3.084536 -1.346816 -3.413464 5 1 0 -3.528670 -1.964013 -4.176708 6 6 0 -3.811447 -0.042268 -3.177497 7 1 0 -3.852766 0.519883 -4.107654 8 1 0 -4.842165 -0.282863 -2.926071 9 6 0 -3.250208 0.854489 -2.063557 10 1 0 -4.007401 1.592671 -1.807096 11 1 0 -3.091795 0.264406 -1.164325 12 6 0 -1.978249 1.592794 -2.403397 13 1 0 -1.633555 2.253106 -1.625330 14 6 0 -1.280134 1.487829 -3.513957 15 1 0 -0.390820 2.069061 -3.671658 16 1 0 -1.568864 0.836713 -4.316153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073911 0.000000 3 H 1.072620 1.820897 0.000000 4 C 1.318018 2.088311 2.100723 0.000000 5 H 2.068067 2.399180 3.042924 1.077371 0.000000 6 C 2.533306 3.503231 2.821791 1.511928 2.184374 7 H 3.217168 4.102202 3.565390 2.134629 2.505902 8 H 3.219205 4.102138 3.580148 2.111589 2.472980 9 C 3.000461 4.074269 2.696600 2.587555 3.533681 10 H 4.043561 5.113846 3.759451 3.474577 4.300494 11 H 2.838332 3.854324 2.339110 2.766716 3.772421 12 C 3.376951 4.366203 2.844599 3.299304 4.266065 13 H 4.199819 5.159633 3.470764 4.273430 5.280633 14 C 3.393827 4.217230 3.054382 3.361723 4.172573 15 H 4.232669 4.938551 3.798065 4.357864 5.134867 16 H 3.025218 3.748312 3.035519 2.807117 3.421162 6 7 8 9 10 6 C 0.000000 7 H 1.087617 0.000000 8 H 1.087879 1.737656 0.000000 9 C 1.536237 2.157167 2.138182 0.000000 10 H 2.142293 2.543099 2.338068 1.088129 0.000000 11 H 2.159817 3.050824 2.543038 1.087157 1.736599 12 C 2.575513 2.751262 3.463132 1.509459 2.114954 13 H 3.524369 3.753783 4.291648 2.182141 2.470700 14 C 2.976902 2.812087 4.021072 2.527048 3.219060 15 H 4.050011 3.817737 5.089392 3.498182 4.096729 16 H 2.664268 2.315181 3.728308 2.810948 3.579567 11 12 13 14 15 11 H 0.000000 12 C 2.130704 0.000000 13 H 2.508768 1.077133 0.000000 14 C 3.209307 1.315950 2.068203 0.000000 15 H 4.103506 2.086923 2.401191 1.074048 0.000000 16 H 3.546953 2.097115 3.041526 1.072770 1.822592 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 1.610565 -1.001796 -0.577132 2 1 0 2.400963 -1.727557 -0.619860 3 1 0 0.827996 -1.114281 -1.302010 4 6 0 1.618713 -0.032356 0.315779 5 1 0 2.430873 0.021958 1.021593 6 6 0 0.565293 1.035150 0.507254 7 1 0 0.163156 0.966981 1.515496 8 1 0 1.063109 2.000581 0.447224 9 6 0 -0.590751 1.035774 -0.504469 10 1 0 -1.101204 1.994390 -0.437240 11 1 0 -0.192496 0.979729 -1.514500 12 6 0 -1.619600 -0.052422 -0.315361 13 1 0 -2.445385 0.000580 -1.004915 14 6 0 -1.583118 -1.024517 0.570882 15 1 0 -2.374261 -1.747673 0.639552 16 1 0 -0.779363 -1.133707 1.272945 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2285231 2.7023171 2.2130672 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 224.8359778525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.002589 -0.007837 -0.007313 Ang= -1.26 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000398 -0.000188 -0.005368 Ang= -0.62 deg. Keep R1 ints in memory in canonical form, NReq=4723853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687240107 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003704171 -0.001587229 0.001412908 2 1 -0.000847122 -0.000251013 0.000284469 3 1 0.000306357 0.000464827 -0.001753274 4 6 0.005583849 0.000149573 -0.002820791 5 1 0.000096664 -0.000504888 0.000644211 6 6 -0.004371512 -0.001218421 0.002259462 7 1 0.000315493 -0.000778832 0.000548614 8 1 -0.000198590 -0.000021324 -0.000440951 9 6 -0.001459109 0.000138866 0.000002538 10 1 0.000519344 0.000044453 -0.000392619 11 1 -0.000095099 -0.000150973 -0.000434809 12 6 0.003727289 -0.000344239 0.001823896 13 1 0.000292316 0.000870815 -0.000845668 14 6 -0.001447841 0.003824142 -0.002094237 15 1 0.000126937 -0.000635424 0.000650317 16 1 0.001155194 -0.000000335 0.001155935 ------------------------------------------------------------------- Cartesian Forces: Max 0.005583849 RMS 0.001680602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007098784 RMS 0.001690761 Search for a local minimum. Step number 15 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 12 14 15 13 DE= 9.87D-05 DEPred=-6.01D-04 R=-1.64D-01 Trust test=-1.64D-01 RLast= 3.03D-01 DXMaxT set to 1.65D-01 ITU= -1 -1 1 -1 1 0 0 -1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53107. Iteration 1 RMS(Cart)= 0.04164975 RMS(Int)= 0.00048240 Iteration 2 RMS(Cart)= 0.00060422 RMS(Int)= 0.00006116 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00006116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02940 -0.00020 -0.00027 0.00000 -0.00027 2.02913 R2 2.02696 -0.00086 -0.00064 0.00000 -0.00064 2.02632 R3 2.49069 -0.00314 -0.00290 0.00000 -0.00290 2.48780 R4 2.03594 -0.00021 -0.00007 0.00000 -0.00007 2.03587 R5 2.85713 0.00253 0.00638 0.00000 0.00638 2.86351 R6 2.05530 -0.00088 -0.00161 0.00000 -0.00161 2.05369 R7 2.05579 0.00009 -0.00190 0.00000 -0.00190 2.05390 R8 2.90307 0.00312 0.00882 0.00000 0.00882 2.91188 R9 2.05627 -0.00042 -0.00204 0.00000 -0.00204 2.05422 R10 2.05443 -0.00029 -0.00089 0.00000 -0.00089 2.05354 R11 2.85246 0.00491 0.01151 0.00000 0.01151 2.86398 R12 2.03549 0.00002 0.00039 0.00000 0.00039 2.03587 R13 2.48679 -0.00010 -0.00018 0.00000 -0.00018 2.48661 R14 2.02966 -0.00033 -0.00081 0.00000 -0.00081 2.02884 R15 2.02724 -0.00118 -0.00099 0.00000 -0.00099 2.02626 A1 2.02552 0.00049 0.00132 0.00000 0.00132 2.02684 A2 2.11704 -0.00045 -0.00077 0.00000 -0.00077 2.11627 A3 2.14061 -0.00004 -0.00057 0.00000 -0.00057 2.14004 A4 2.07781 -0.00155 -0.00365 0.00000 -0.00338 2.07443 A5 2.21532 0.00209 0.00361 0.00000 0.00388 2.21919 A6 1.98960 -0.00049 -0.00038 0.00000 -0.00011 1.98948 A7 1.90791 -0.00086 -0.00368 0.00000 -0.00368 1.90423 A8 1.87629 -0.00164 -0.00110 0.00000 -0.00110 1.87520 A9 2.02772 0.00335 0.00244 0.00000 0.00245 2.03017 A10 1.85040 0.00033 0.00042 0.00000 0.00042 1.85082 A11 1.90954 -0.00102 -0.00103 0.00000 -0.00104 1.90850 A12 1.88352 -0.00039 0.00290 0.00000 0.00290 1.88642 A13 1.88881 -0.00155 -0.00190 0.00000 -0.00192 1.88689 A14 1.91364 -0.00258 -0.00563 0.00000 -0.00562 1.90802 A15 2.01542 0.00710 0.01550 0.00000 0.01549 2.03091 A16 1.84904 0.00108 0.00273 0.00000 0.00275 1.85178 A17 1.88349 -0.00312 -0.00947 0.00000 -0.00947 1.87402 A18 1.90595 -0.00137 -0.00219 0.00000 -0.00219 1.90377 A19 1.98983 -0.00075 -0.00113 0.00000 -0.00109 1.98873 A20 2.21183 0.00341 0.00830 0.00000 0.00833 2.22016 A21 2.08144 -0.00264 -0.00717 0.00000 -0.00714 2.07430 A22 2.11765 -0.00061 -0.00387 0.00000 -0.00378 2.11387 A23 2.13732 0.00064 0.00391 0.00000 0.00400 2.14132 A24 2.02808 0.00000 -0.00020 0.00000 -0.00011 2.02797 D1 -0.01227 0.00014 0.01965 0.00000 0.01967 0.00740 D2 -3.11894 -0.00149 -0.02948 0.00000 -0.02951 3.13473 D3 3.13442 -0.00055 0.02353 0.00000 0.02355 -3.12521 D4 0.02775 -0.00219 -0.02560 0.00000 -0.02562 0.00212 D5 2.10009 0.00146 -0.00563 0.00000 -0.00564 2.09445 D6 -2.18198 0.00054 -0.00756 0.00000 -0.00758 -2.18956 D7 -0.07075 0.00101 -0.00301 0.00000 -0.00303 -0.07378 D8 -1.00809 -0.00008 -0.05274 0.00000 -0.05272 -1.06082 D9 0.99302 -0.00100 -0.05468 0.00000 -0.05466 0.93836 D10 3.10425 -0.00053 -0.05013 0.00000 -0.05011 3.05414 D11 -2.85956 0.00095 0.03089 0.00000 0.03089 -2.82867 D12 -0.85032 0.00001 0.03013 0.00000 0.03013 -0.82019 D13 1.31114 0.00140 0.03423 0.00000 0.03423 1.34537 D14 1.25362 0.00040 0.03486 0.00000 0.03486 1.28848 D15 -3.02032 -0.00054 0.03410 0.00000 0.03410 -2.98622 D16 -0.85886 0.00086 0.03820 0.00000 0.03821 -0.82066 D17 -0.75220 0.00076 0.03334 0.00000 0.03333 -0.71886 D18 1.25704 -0.00018 0.03258 0.00000 0.03258 1.28962 D19 -2.86468 0.00121 0.03668 0.00000 0.03668 -2.82800 D20 3.08918 -0.00035 -0.02729 0.00000 -0.02726 3.06192 D21 -0.06757 0.00067 -0.01129 0.00000 -0.01128 -0.07885 D22 0.97383 -0.00072 -0.02788 0.00000 -0.02788 0.94594 D23 -2.18293 0.00029 -0.01188 0.00000 -0.01190 -2.19483 D24 -1.02852 0.00038 -0.02501 0.00000 -0.02500 -1.05352 D25 2.09792 0.00139 -0.00901 0.00000 -0.00902 2.08890 D26 3.12476 0.00015 0.01255 0.00000 0.01253 3.13729 D27 0.00161 -0.00147 -0.01460 0.00000 -0.01462 -0.01300 D28 -0.03270 0.00123 0.02925 0.00000 0.02926 -0.00344 D29 3.12734 -0.00039 0.00210 0.00000 0.00211 3.12945 Item Value Threshold Converged? Maximum Force 0.007099 0.000450 NO RMS Force 0.001691 0.000300 NO Maximum Displacement 0.133793 0.001800 NO RMS Displacement 0.041607 0.001200 NO Predicted change in Energy=-2.889992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.000172 -1.794778 -2.819834 2 1 0 -1.577911 -2.754286 -3.052250 3 1 0 -1.483148 -1.218474 -2.077979 4 6 0 -3.095570 -1.368816 -3.412953 5 1 0 -3.574477 -2.004489 -4.139051 6 6 0 -3.807268 -0.050912 -3.183245 7 1 0 -3.835726 0.505333 -4.116435 8 1 0 -4.841322 -0.277681 -2.937056 9 6 0 -3.236729 0.848680 -2.069874 10 1 0 -3.998339 1.575580 -1.799245 11 1 0 -3.060696 0.250999 -1.179550 12 6 0 -1.975634 1.618716 -2.406895 13 1 0 -1.654405 2.293035 -1.630518 14 6 0 -1.268669 1.542335 -3.514074 15 1 0 -0.387419 2.139861 -3.651973 16 1 0 -1.525715 0.884771 -4.321076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073768 0.000000 3 H 1.072282 1.821237 0.000000 4 C 1.316485 2.086366 2.098729 0.000000 5 H 2.064643 2.393660 3.039654 1.077334 0.000000 6 C 2.537466 3.506484 2.826013 1.515306 2.187285 7 H 3.215734 4.105526 3.558292 2.134281 2.523483 8 H 3.222957 4.098377 3.591717 2.112984 2.455921 9 C 3.013201 4.086332 2.710763 2.596359 3.540641 10 H 4.048899 5.116272 3.769697 3.476854 4.297818 11 H 2.828506 3.838932 2.335633 2.759186 3.756307 12 C 3.438468 4.438222 2.898340 3.345408 4.322531 13 H 4.271327 5.244294 3.544043 4.320090 5.333678 14 C 3.486171 4.332421 3.119365 3.438400 4.276366 15 H 4.332991 5.072437 3.867362 4.438696 5.250735 16 H 3.107864 3.854268 3.075213 2.892713 3.546601 6 7 8 9 10 6 C 0.000000 7 H 1.086767 0.000000 8 H 1.086876 1.736453 0.000000 9 C 1.540901 2.159884 2.143691 0.000000 10 H 2.144164 2.557585 2.332340 1.087048 0.000000 11 H 2.159471 3.048057 2.557138 1.086686 1.737156 12 C 2.597164 2.760813 3.477004 1.515552 2.112447 13 H 3.541167 3.759497 4.297913 2.186994 2.457079 14 C 3.015355 2.833372 4.050834 2.537741 3.223793 15 H 4.088344 3.844246 5.117897 3.505532 4.097531 16 H 2.715814 2.349894 3.776249 2.827859 3.598711 11 12 13 14 15 11 H 0.000000 12 C 2.134101 0.000000 13 H 2.520106 1.077337 0.000000 14 C 3.213862 1.315856 2.064006 0.000000 15 H 4.102083 2.084284 2.390606 1.073618 0.000000 16 H 3.553452 2.098855 3.039551 1.072249 1.821721 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 1.647858 -1.008795 -0.564600 2 1 0 2.458156 -1.711463 -0.616118 3 1 0 0.860796 -1.142292 -1.280492 4 6 0 1.640474 -0.038822 0.325473 5 1 0 2.470563 0.048073 1.006685 6 6 0 0.577280 1.024819 0.511043 7 1 0 0.168261 0.947549 1.514933 8 1 0 1.071518 1.991560 0.461634 9 6 0 -0.575549 1.024186 -0.511387 10 1 0 -1.068806 1.991774 -0.465092 11 1 0 -0.166249 0.942295 -1.514709 12 6 0 -1.641459 -0.036611 -0.323119 13 1 0 -2.467043 0.046283 -1.010282 14 6 0 -1.650050 -1.007028 0.565528 15 1 0 -2.462645 -1.706964 0.614864 16 1 0 -0.855881 -1.153310 1.270946 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2891954 2.6076494 2.1583071 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 223.7289796099 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001374 -0.003523 -0.003199 Ang= -0.57 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.001217 0.004312 0.004115 Ang= 0.70 deg. Keep R1 ints in memory in canonical form, NReq=4723737. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687604530 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001664549 -0.000779155 0.001694917 2 1 -0.000413478 -0.000037464 0.000049360 3 1 0.000731631 0.000748998 -0.001459787 4 6 0.000840359 -0.000031668 -0.000296585 5 1 0.000677252 0.000524656 -0.000698236 6 6 0.000360573 -0.000098526 0.000826126 7 1 0.000010480 -0.000142254 0.000060118 8 1 -0.000330545 -0.000090091 0.000227403 9 6 0.000028793 0.000273605 -0.000969656 10 1 -0.000297140 0.000061179 -0.000034558 11 1 -0.000075325 0.000212048 0.000052813 12 6 0.000680266 -0.001299431 0.000896651 13 1 -0.000015220 -0.000080029 -0.000100635 14 6 -0.000590701 0.000894010 -0.000724332 15 1 -0.000149448 0.000220889 -0.000100190 16 1 0.000207051 -0.000376768 0.000576590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694917 RMS 0.000630648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001522120 RMS 0.000354762 Search for a local minimum. Step number 16 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 12 14 15 13 16 ITU= 0 -1 -1 1 -1 1 0 0 -1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.00235 0.00245 0.00253 0.00432 Eigenvalues --- 0.02303 0.03237 0.03589 0.04176 0.05019 Eigenvalues --- 0.05163 0.05221 0.05338 0.09843 0.09891 Eigenvalues --- 0.13204 0.13710 0.15493 0.15927 0.15967 Eigenvalues --- 0.16078 0.16430 0.16499 0.20876 0.21434 Eigenvalues --- 0.22098 0.25695 0.28048 0.28321 0.28607 Eigenvalues --- 0.31738 0.36973 0.37169 0.37202 0.37226 Eigenvalues --- 0.37230 0.37231 0.37232 0.37250 0.37330 Eigenvalues --- 0.37993 0.68566 RFO step: Lambda=-7.00649624D-04 EMin= 1.65212555D-03 Quartic linear search produced a step of -0.00015. Iteration 1 RMS(Cart)= 0.07446833 RMS(Int)= 0.00301347 Iteration 2 RMS(Cart)= 0.00514047 RMS(Int)= 0.00075526 Iteration 3 RMS(Cart)= 0.00001677 RMS(Int)= 0.00075518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02913 -0.00014 0.00000 -0.00085 -0.00085 2.02828 R2 2.02632 -0.00025 0.00000 -0.00079 -0.00079 2.02553 R3 2.48780 -0.00097 0.00000 -0.00405 -0.00405 2.48375 R4 2.03587 -0.00014 0.00000 -0.00140 -0.00140 2.03446 R5 2.86351 -0.00018 0.00000 -0.01133 -0.01133 2.85218 R6 2.05369 -0.00012 0.00000 0.00166 0.00166 2.05535 R7 2.05390 0.00038 0.00000 0.00326 0.00326 2.05716 R8 2.91188 -0.00042 0.00000 -0.01415 -0.01415 2.89773 R9 2.05422 0.00024 0.00000 0.00357 0.00357 2.05780 R10 2.05354 -0.00009 0.00000 0.00057 0.00057 2.05411 R11 2.86398 -0.00034 0.00000 -0.02027 -0.02026 2.84371 R12 2.03587 -0.00013 0.00000 -0.00176 -0.00176 2.03411 R13 2.48661 -0.00012 0.00000 -0.00578 -0.00578 2.48083 R14 2.02884 0.00001 0.00000 0.00029 0.00029 2.02913 R15 2.02626 -0.00025 0.00000 -0.00025 -0.00025 2.02601 A1 2.02684 0.00031 0.00000 0.00325 0.00229 2.02913 A2 2.11627 -0.00025 0.00000 -0.00141 -0.00236 2.11391 A3 2.14004 -0.00006 0.00000 -0.00123 -0.00219 2.13786 A4 2.07443 -0.00004 0.00000 0.00703 0.00609 2.08052 A5 2.21919 0.00004 0.00000 -0.01116 -0.01209 2.20711 A6 1.98948 -0.00001 0.00000 0.00321 0.00229 1.99177 A7 1.90423 -0.00019 0.00000 0.00505 0.00505 1.90928 A8 1.87520 -0.00018 0.00000 0.00205 0.00204 1.87724 A9 2.03017 0.00054 0.00000 -0.00358 -0.00358 2.02659 A10 1.85082 0.00010 0.00000 -0.00104 -0.00104 1.84978 A11 1.90850 -0.00013 0.00000 0.00063 0.00063 1.90913 A12 1.88642 -0.00017 0.00000 -0.00304 -0.00304 1.88338 A13 1.88689 -0.00016 0.00000 0.00105 0.00110 1.88799 A14 1.90802 0.00005 0.00000 0.00990 0.00989 1.91791 A15 2.03091 0.00014 0.00000 -0.02286 -0.02283 2.00808 A16 1.85178 -0.00002 0.00000 -0.00438 -0.00443 1.84736 A17 1.87402 0.00002 0.00000 0.01408 0.01405 1.88807 A18 1.90377 -0.00005 0.00000 0.00354 0.00355 1.90731 A19 1.98873 0.00013 0.00000 0.00346 0.00019 1.98892 A20 2.22016 -0.00021 0.00000 -0.01740 -0.02068 2.19947 A21 2.07430 0.00008 0.00000 0.01384 0.01047 2.08477 A22 2.11387 0.00015 0.00000 0.00690 0.00689 2.12076 A23 2.14132 -0.00033 0.00000 -0.01143 -0.01143 2.12989 A24 2.02797 0.00018 0.00000 0.00453 0.00452 2.03249 D1 0.00740 -0.00023 0.00000 0.00034 0.00036 0.00776 D2 3.13473 -0.00026 0.00000 -0.08450 -0.08458 3.05015 D3 -3.12521 -0.00149 0.00000 -0.08406 -0.08399 3.07399 D4 0.00212 -0.00152 0.00000 -0.16891 -0.16893 -0.16680 D5 2.09445 0.00015 0.00000 0.10381 0.10375 2.19820 D6 -2.18956 0.00009 0.00000 0.10622 0.10617 -2.08340 D7 -0.07378 0.00008 0.00000 0.10146 0.10140 0.02762 D8 -1.06082 0.00013 -0.00001 0.02251 0.02256 -1.03826 D9 0.93836 0.00006 -0.00001 0.02492 0.02497 0.96333 D10 3.05414 0.00006 -0.00001 0.02015 0.02020 3.07435 D11 -2.82867 0.00008 0.00000 -0.00529 -0.00528 -2.83395 D12 -0.82019 -0.00001 0.00000 -0.00471 -0.00469 -0.82489 D13 1.34537 0.00008 0.00000 -0.00900 -0.00903 1.33635 D14 1.28848 0.00004 0.00000 -0.00992 -0.00990 1.27858 D15 -2.98622 -0.00005 0.00000 -0.00934 -0.00932 -2.99554 D16 -0.82066 0.00004 0.00001 -0.01363 -0.01365 -0.83431 D17 -0.71886 0.00008 0.00000 -0.00738 -0.00736 -0.72622 D18 1.28962 -0.00001 0.00000 -0.00680 -0.00678 1.28284 D19 -2.82800 0.00007 0.00000 -0.01109 -0.01111 -2.83911 D20 3.06192 -0.00019 0.00000 -0.01638 -0.01615 3.04577 D21 -0.07885 0.00024 0.00000 0.13696 0.13662 0.05777 D22 0.94594 -0.00009 0.00000 -0.01334 -0.01301 0.93293 D23 -2.19483 0.00034 0.00000 0.14000 0.13976 -2.05507 D24 -1.05352 -0.00005 0.00000 -0.01735 -0.01707 -1.07059 D25 2.08890 0.00037 0.00000 0.13599 0.13570 2.22460 D26 3.13729 -0.00047 0.00000 -0.09581 -0.09600 3.04129 D27 -0.01300 -0.00075 0.00000 -0.09715 -0.09735 -0.11035 D28 -0.00344 -0.00002 0.00000 0.06419 0.06439 0.06095 D29 3.12945 -0.00031 0.00000 0.06286 0.06305 -3.09068 Item Value Threshold Converged? Maximum Force 0.001522 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.212123 0.001800 NO RMS Displacement 0.074702 0.001200 NO Predicted change in Energy=-4.048380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039175 -1.827233 -2.752215 2 1 0 -1.652765 -2.810253 -2.942936 3 1 0 -1.510301 -1.242385 -2.026170 4 6 0 -3.054111 -1.351388 -3.438492 5 1 0 -3.507254 -1.963906 -4.199105 6 6 0 -3.761774 -0.039740 -3.200152 7 1 0 -3.773100 0.537255 -4.122064 8 1 0 -4.802713 -0.264494 -2.974363 9 6 0 -3.209443 0.828337 -2.063172 10 1 0 -3.969735 1.560158 -1.794503 11 1 0 -3.055555 0.220578 -1.175203 12 6 0 -1.939096 1.567846 -2.385441 13 1 0 -1.617655 2.242625 -1.610845 14 6 0 -1.323401 1.575912 -3.544876 15 1 0 -0.469160 2.201820 -3.722343 16 1 0 -1.637966 0.954744 -4.360128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073320 0.000000 3 H 1.071866 1.821803 0.000000 4 C 1.314343 2.082698 2.095205 0.000000 5 H 2.065775 2.394451 3.038101 1.076592 0.000000 6 C 2.522523 3.491392 2.809576 1.509309 2.182911 7 H 3.236322 4.134244 3.560920 2.133351 2.516429 8 H 3.182553 4.050191 3.563048 2.110536 2.462967 9 C 2.982676 4.054204 2.678870 2.582022 3.528105 10 H 4.014808 5.078163 3.735871 3.466722 4.291273 11 H 2.777323 3.778708 2.291771 2.755641 3.757657 12 C 3.416298 4.422729 2.865369 3.297590 4.268696 13 H 4.247840 5.225636 3.511313 4.280260 5.288154 14 C 3.566796 4.439510 3.206898 3.402316 4.210408 15 H 4.431632 5.208576 3.977880 4.403161 5.177894 16 H 3.238171 4.022917 3.207965 2.858868 3.469681 6 7 8 9 10 6 C 0.000000 7 H 1.087646 0.000000 8 H 1.088600 1.737850 0.000000 9 C 1.533412 2.154408 2.136132 0.000000 10 H 2.139806 2.550007 2.327074 1.088939 0.000000 11 H 2.160308 3.049450 2.554375 1.086988 1.736010 12 C 2.563248 2.727920 3.450304 1.504829 2.114890 13 H 3.511742 3.722963 4.276613 2.176832 2.455966 14 C 2.945306 2.722679 3.977209 2.512263 3.172875 15 H 4.017285 3.721099 5.042010 3.485463 4.047508 16 H 2.616315 2.188555 3.663675 2.785952 3.519390 11 12 13 14 15 11 H 0.000000 12 C 2.127508 0.000000 13 H 2.519130 1.076406 0.000000 14 C 3.233054 1.312797 2.066777 0.000000 15 H 4.135540 2.085652 2.403983 1.073771 0.000000 16 H 3.562627 2.089489 3.036051 1.072118 1.824301 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 1.701301 -0.940918 -0.587989 2 1 0 2.547464 -1.597427 -0.658845 3 1 0 0.920241 -1.094795 -1.305737 4 6 0 1.605693 -0.058234 0.381148 5 1 0 2.395026 0.009039 1.110172 6 6 0 0.532993 0.992346 0.534806 7 1 0 0.078690 0.903383 1.519015 8 1 0 1.021142 1.965195 0.516787 9 6 0 -0.565989 0.996322 -0.534573 10 1 0 -1.073992 1.958730 -0.495954 11 1 0 -0.119565 0.935836 -1.523810 12 6 0 -1.600523 -0.086785 -0.389219 13 1 0 -2.413092 -0.012117 -1.091220 14 6 0 -1.667265 -0.965010 0.584281 15 1 0 -2.489492 -1.650744 0.666107 16 1 0 -0.903683 -1.043416 1.332767 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4095009 2.5777390 2.2154109 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 224.7856572311 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.000449 0.009852 -0.005014 Ang= -1.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686110685 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0015 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 0.005875460 0.000274925 -0.004329310 2 1 0.000939098 0.000197254 -0.000618780 3 1 -0.002144512 -0.001431523 0.002722486 4 6 -0.005391932 -0.003807220 0.004626759 5 1 0.000240868 -0.000490979 -0.000203377 6 6 -0.003210433 0.002277522 -0.002991953 7 1 -0.001261755 -0.000232670 0.001202944 8 1 0.000726110 -0.001171614 -0.000692147 9 6 -0.001056931 -0.004352831 0.003524787 10 1 0.001790588 0.000622429 -0.000735419 11 1 -0.001279340 -0.000562033 -0.000598543 12 6 -0.006323402 0.012810613 -0.000915321 13 1 0.004086788 -0.002655921 0.001439230 14 6 0.004812128 -0.000864220 -0.002559731 15 1 0.000336282 -0.000885628 0.000325473 16 1 0.001860982 0.000271895 -0.000197098 ------------------------------------------------------------------- Cartesian Forces: Max 0.012810613 RMS 0.003124725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008701529 RMS 0.002503125 Search for a local minimum. Step number 17 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 12 14 15 13 17 16 DE= 1.49D-03 DEPred=-4.05D-04 R=-3.69D+00 Trust test=-3.69D+00 RLast= 4.05D-01 DXMaxT set to 8.26D-02 ITU= -1 0 -1 -1 1 -1 1 0 0 -1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00233 0.00246 0.00259 0.02300 Eigenvalues --- 0.02574 0.03240 0.03747 0.04129 0.05052 Eigenvalues --- 0.05108 0.05177 0.05340 0.09659 0.09858 Eigenvalues --- 0.13144 0.13676 0.15473 0.15873 0.15984 Eigenvalues --- 0.16068 0.16396 0.16601 0.21052 0.21949 Eigenvalues --- 0.22272 0.25708 0.28209 0.28413 0.28647 Eigenvalues --- 0.35784 0.36998 0.37174 0.37194 0.37225 Eigenvalues --- 0.37230 0.37231 0.37235 0.37265 0.37363 Eigenvalues --- 0.39048 0.69440 RFO step: Lambda=-1.63811376D-04 EMin= 1.74237649D-03 Quartic linear search produced a step of -0.83576. Iteration 1 RMS(Cart)= 0.04814719 RMS(Int)= 0.00137184 Iteration 2 RMS(Cart)= 0.00199976 RMS(Int)= 0.00007362 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00007357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02828 0.00027 0.00071 -0.00033 0.00038 2.02866 R2 2.02553 0.00000 0.00066 -0.00042 0.00024 2.02577 R3 2.48375 0.00279 0.00338 -0.00168 0.00170 2.48545 R4 2.03446 0.00032 0.00117 0.00000 0.00117 2.03563 R5 2.85218 0.00400 0.00947 -0.00027 0.00920 2.86138 R6 2.05535 -0.00113 -0.00139 -0.00071 -0.00210 2.05326 R7 2.05716 -0.00060 -0.00272 0.00100 -0.00173 2.05543 R8 2.89773 0.00421 0.01183 -0.00133 0.01050 2.90823 R9 2.05780 -0.00101 -0.00299 0.00021 -0.00277 2.05502 R10 2.05411 -0.00036 -0.00048 -0.00035 -0.00083 2.05328 R11 2.84371 0.00870 0.01694 0.00158 0.01852 2.86223 R12 2.03411 0.00059 0.00147 0.00001 0.00148 2.03559 R13 2.48083 0.00543 0.00483 0.00161 0.00644 2.48727 R14 2.02913 -0.00030 -0.00024 -0.00013 -0.00037 2.02876 R15 2.02601 -0.00055 0.00021 -0.00091 -0.00071 2.02530 A1 2.02913 -0.00033 -0.00192 0.00026 -0.00134 2.02780 A2 2.11391 0.00013 0.00197 -0.00142 0.00087 2.11478 A3 2.13786 0.00034 0.00183 0.00050 0.00265 2.14051 A4 2.08052 -0.00204 -0.00509 0.00028 -0.00481 2.07572 A5 2.20711 0.00303 0.01010 0.00087 0.01098 2.21808 A6 1.99177 -0.00083 -0.00191 -0.00066 -0.00256 1.98921 A7 1.90928 -0.00010 -0.00422 0.00024 -0.00399 1.90529 A8 1.87724 -0.00138 -0.00171 -0.00322 -0.00492 1.87232 A9 2.02659 0.00160 0.00299 0.00257 0.00557 2.03216 A10 1.84978 -0.00015 0.00087 0.00019 0.00105 1.85083 A11 1.90913 -0.00059 -0.00053 0.00100 0.00047 1.90960 A12 1.88338 0.00047 0.00254 -0.00108 0.00148 1.88485 A13 1.88799 -0.00150 -0.00092 -0.00254 -0.00344 1.88455 A14 1.91791 -0.00354 -0.00827 0.00069 -0.00762 1.91029 A15 2.00808 0.00863 0.01908 0.00358 0.02265 2.03073 A16 1.84736 0.00131 0.00370 -0.00116 0.00254 1.84990 A17 1.88807 -0.00368 -0.01175 -0.00274 -0.01445 1.87362 A18 1.90731 -0.00176 -0.00296 0.00166 -0.00134 1.90597 A19 1.98892 -0.00145 -0.00016 0.00051 0.00023 1.98915 A20 2.19947 0.00638 0.01729 0.00194 0.01910 2.21857 A21 2.08477 -0.00438 -0.00875 -0.00048 -0.00936 2.07541 A22 2.12076 -0.00104 -0.00576 -0.00053 -0.00633 2.11443 A23 2.12989 0.00212 0.00955 -0.00003 0.00948 2.13937 A24 2.03249 -0.00109 -0.00378 0.00042 -0.00340 2.02909 D1 0.00776 -0.00006 -0.00030 -0.01094 -0.01125 -0.00349 D2 3.05015 0.00193 0.07069 -0.00447 0.06623 3.11638 D3 3.07399 0.00221 0.07019 -0.02181 0.04837 3.12236 D4 -0.16680 0.00419 0.14118 -0.01534 0.12586 -0.04095 D5 2.19820 -0.00054 -0.08671 0.05382 -0.03288 2.16531 D6 -2.08340 -0.00151 -0.08873 0.05245 -0.03626 -2.11965 D7 0.02762 -0.00089 -0.08474 0.05032 -0.03442 -0.00680 D8 -1.03826 0.00128 -0.01885 0.06005 0.04118 -0.99708 D9 0.96333 0.00031 -0.02087 0.05868 0.03780 1.00114 D10 3.07435 0.00093 -0.01689 0.05654 0.03964 3.11399 D11 -2.83395 0.00025 0.00441 -0.01694 -0.01253 -2.84648 D12 -0.82489 -0.00091 0.00392 -0.01935 -0.01542 -0.84031 D13 1.33635 0.00036 0.00754 -0.01390 -0.00634 1.33000 D14 1.27858 -0.00035 0.00828 -0.02005 -0.01179 1.26679 D15 -2.99554 -0.00151 0.00779 -0.02246 -0.01468 -3.01022 D16 -0.83431 -0.00024 0.01141 -0.01702 -0.00560 -0.83991 D17 -0.72622 -0.00012 0.00615 -0.02022 -0.01407 -0.74030 D18 1.28284 -0.00127 0.00566 -0.02263 -0.01696 1.26588 D19 -2.83911 0.00000 0.00929 -0.01718 -0.00788 -2.84699 D20 3.04577 0.00196 0.01350 0.05335 0.06684 3.11261 D21 0.05777 -0.00174 -0.11419 0.03846 -0.07575 -0.01797 D22 0.93293 0.00089 0.01087 0.05628 0.06716 1.00009 D23 -2.05507 -0.00281 -0.11681 0.04139 -0.07542 -2.13049 D24 -1.07059 0.00224 0.01427 0.05824 0.07253 -0.99805 D25 2.22460 -0.00147 -0.11341 0.04336 -0.07005 2.15455 D26 3.04129 0.00292 0.08024 -0.01198 0.06825 3.10954 D27 -0.11035 0.00135 0.08136 -0.02993 0.05142 -0.05893 D28 0.06095 -0.00127 -0.05382 -0.02771 -0.08152 -0.02056 D29 -3.09068 -0.00284 -0.05270 -0.04566 -0.09834 3.09416 Item Value Threshold Converged? Maximum Force 0.008702 0.000450 NO RMS Force 0.002503 0.000300 NO Maximum Displacement 0.152071 0.001800 NO RMS Displacement 0.047716 0.001200 NO Predicted change in Energy=-1.734688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.019984 -1.816466 -2.785815 2 1 0 -1.600264 -2.776970 -3.017582 3 1 0 -1.517950 -1.251920 -2.025280 4 6 0 -3.080050 -1.365723 -3.420600 5 1 0 -3.526920 -1.976150 -4.187457 6 6 0 -3.797060 -0.053365 -3.183219 7 1 0 -3.837903 0.504379 -4.114784 8 1 0 -4.827836 -0.289835 -2.928967 9 6 0 -3.227987 0.847091 -2.072470 10 1 0 -3.988515 1.579201 -1.811308 11 1 0 -3.061958 0.255309 -1.176468 12 6 0 -1.962951 1.609746 -2.407338 13 1 0 -1.614193 2.248912 -1.613503 14 6 0 -1.288109 1.571780 -3.536736 15 1 0 -0.414030 2.177953 -3.681987 16 1 0 -1.557493 0.925934 -4.348495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073522 0.000000 3 H 1.071990 1.821323 0.000000 4 C 1.315241 2.084181 2.097623 0.000000 5 H 2.064208 2.392054 3.038993 1.077212 0.000000 6 C 2.534650 3.503052 2.823420 1.514178 2.185995 7 H 3.233776 4.120453 3.582289 2.133896 2.501003 8 H 3.199238 4.075649 3.563370 2.110449 2.473831 9 C 3.010426 4.083692 2.707823 2.595358 3.540229 10 H 4.044172 5.112247 3.763605 3.476737 4.301125 11 H 2.822757 3.836791 2.318660 2.768428 3.776460 12 C 3.447525 4.443785 2.921152 3.335870 4.298078 13 H 4.250444 5.218345 3.526280 4.298827 5.304235 14 C 3.546791 4.390739 3.211013 3.442885 4.245411 15 H 4.397454 5.138079 3.965772 4.442255 5.215569 16 H 3.190082 3.935056 3.184641 2.903594 3.510936 6 7 8 9 10 6 C 0.000000 7 H 1.086536 0.000000 8 H 1.087686 1.736924 0.000000 9 C 1.538970 2.158818 2.141426 0.000000 10 H 2.141044 2.546356 2.333863 1.087471 0.000000 11 H 2.159329 3.049234 2.546912 1.086550 1.736151 12 C 2.594588 2.766344 3.476791 1.514628 2.111657 13 H 3.539689 3.774214 4.301533 2.186341 2.474882 14 C 3.010134 2.823993 4.045326 2.536213 3.204583 15 H 4.083191 3.835502 5.112603 3.504297 4.078589 16 H 2.707869 2.330794 3.766736 2.824368 3.574065 11 12 13 14 15 11 H 0.000000 12 C 2.134797 0.000000 13 H 2.502294 1.077190 0.000000 14 C 3.232723 1.316204 2.064864 0.000000 15 H 4.121372 2.084885 2.392499 1.073573 0.000000 16 H 3.574200 2.097638 3.038694 1.071744 1.821893 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 1.678752 -0.983270 -0.577434 2 1 0 2.491882 -1.682854 -0.620476 3 1 0 0.914694 -1.099774 -1.320271 4 6 0 1.629520 -0.053070 0.351094 5 1 0 2.421581 -0.001307 1.079341 6 6 0 0.569129 1.014774 0.518472 7 1 0 0.149357 0.947001 1.518351 8 1 0 1.070523 1.978662 0.467620 9 6 0 -0.570571 1.016581 -0.515699 10 1 0 -1.069496 1.981441 -0.463633 11 1 0 -0.151589 0.949839 -1.515994 12 6 0 -1.632267 -0.050557 -0.348023 13 1 0 -2.425572 0.003394 -1.074724 14 6 0 -1.676130 -0.989396 0.573417 15 1 0 -2.494013 -1.683214 0.620776 16 1 0 -0.897968 -1.123550 1.298056 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3186876 2.5721822 2.1631275 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 223.6614048349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.001222 0.005003 -0.000510 Ang= -0.59 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000826 -0.004813 0.004474 Ang= -0.76 deg. Keep R1 ints in memory in canonical form, NReq=4723709. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687668094 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000660628 -0.000431449 0.000260099 2 1 0.000071530 -0.000002982 -0.000068369 3 1 -0.000028007 0.000125137 -0.000045079 4 6 -0.000255466 0.000297782 -0.000418580 5 1 0.000030367 -0.000092473 0.000136602 6 6 -0.000392619 0.000153287 -0.000063978 7 1 -0.000079859 -0.000020039 0.000122252 8 1 -0.000081420 0.000066232 -0.000068408 9 6 0.000188368 -0.000428383 0.000140011 10 1 0.000017293 0.000198240 0.000004678 11 1 -0.000083371 0.000056526 -0.000042948 12 6 0.000752759 -0.000717167 0.000036809 13 1 -0.000606194 0.000931888 -0.000532188 14 6 0.000207175 -0.000385017 0.000905620 15 1 0.000281108 -0.000395518 0.000165849 16 1 -0.000682292 0.000643935 -0.000532370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931888 RMS 0.000371496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001028414 RMS 0.000249239 Search for a local minimum. Step number 18 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 14 15 13 17 16 18 DE= -6.36D-05 DEPred=-1.73D-04 R= 3.66D-01 Trust test= 3.66D-01 RLast= 2.42D-01 DXMaxT set to 8.26D-02 ITU= 0 -1 0 -1 -1 1 -1 1 0 0 -1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00234 0.00243 0.00936 0.02299 Eigenvalues --- 0.02725 0.03461 0.03659 0.04081 0.04969 Eigenvalues --- 0.05114 0.05167 0.05355 0.09854 0.09922 Eigenvalues --- 0.13245 0.13758 0.15497 0.15929 0.15992 Eigenvalues --- 0.16051 0.16462 0.16558 0.21043 0.22025 Eigenvalues --- 0.22247 0.25839 0.28290 0.28635 0.28928 Eigenvalues --- 0.36276 0.36995 0.37122 0.37176 0.37224 Eigenvalues --- 0.37230 0.37234 0.37238 0.37268 0.37358 Eigenvalues --- 0.39883 0.69314 RFO step: Lambda=-1.88064188D-04 EMin= 8.80508055D-04 Quartic linear search produced a step of -0.34586. Iteration 1 RMS(Cart)= 0.03630848 RMS(Int)= 0.00118113 Iteration 2 RMS(Cart)= 0.00132409 RMS(Int)= 0.00008174 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00008173 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02866 0.00005 0.00016 -0.00017 -0.00001 2.02866 R2 2.02577 0.00002 0.00019 -0.00099 -0.00080 2.02497 R3 2.48545 0.00074 0.00081 -0.00386 -0.00305 2.48240 R4 2.03563 -0.00006 0.00008 -0.00040 -0.00032 2.03532 R5 2.86138 0.00034 0.00074 0.00177 0.00251 2.86389 R6 2.05326 -0.00011 0.00015 -0.00086 -0.00071 2.05255 R7 2.05543 0.00005 -0.00053 0.00192 0.00139 2.05682 R8 2.90823 0.00008 0.00126 -0.00120 0.00007 2.90830 R9 2.05502 0.00012 -0.00028 0.00105 0.00078 2.05580 R10 2.05328 -0.00008 0.00009 -0.00046 -0.00037 2.05291 R11 2.86223 -0.00001 0.00060 0.00343 0.00404 2.86627 R12 2.03559 -0.00004 0.00010 -0.00042 -0.00033 2.03527 R13 2.48727 -0.00056 -0.00023 -0.00029 -0.00052 2.48674 R14 2.02876 -0.00002 0.00003 0.00003 0.00006 2.02882 R15 2.02530 0.00019 0.00033 -0.00129 -0.00096 2.02434 A1 2.02780 0.00008 -0.00033 0.00236 0.00180 2.02960 A2 2.11478 0.00008 0.00051 -0.00253 -0.00223 2.11255 A3 2.14051 -0.00016 -0.00016 -0.00049 -0.00088 2.13963 A4 2.07572 -0.00013 -0.00044 -0.00219 -0.00294 2.07278 A5 2.21808 0.00004 0.00038 0.00507 0.00515 2.22323 A6 1.98921 0.00009 0.00010 -0.00210 -0.00231 1.98690 A7 1.90529 -0.00002 -0.00037 0.00162 0.00124 1.90653 A8 1.87232 0.00034 0.00100 -0.00598 -0.00498 1.86734 A9 2.03216 -0.00039 -0.00069 0.00614 0.00545 2.03761 A10 1.85083 -0.00010 0.00000 -0.00033 -0.00034 1.85050 A11 1.90960 0.00018 -0.00038 0.00003 -0.00036 1.90924 A12 1.88485 0.00002 0.00054 -0.00220 -0.00165 1.88321 A13 1.88455 0.00006 0.00081 -0.00454 -0.00372 1.88083 A14 1.91029 0.00011 -0.00079 -0.00088 -0.00168 1.90861 A15 2.03073 -0.00016 0.00006 0.00988 0.00994 2.04067 A16 1.84990 -0.00002 0.00065 -0.00134 -0.00070 1.84920 A17 1.87362 0.00009 0.00014 -0.00436 -0.00421 1.86941 A18 1.90597 -0.00006 -0.00076 0.00014 -0.00063 1.90534 A19 1.98915 0.00021 -0.00014 -0.00057 -0.00079 1.98836 A20 2.21857 -0.00019 0.00055 0.00371 0.00418 2.22275 A21 2.07541 -0.00002 -0.00039 -0.00340 -0.00387 2.07154 A22 2.11443 0.00005 -0.00019 0.00010 -0.00015 2.11429 A23 2.13937 -0.00003 0.00067 -0.00161 -0.00099 2.13838 A24 2.02909 0.00000 -0.00039 0.00186 0.00141 2.03051 D1 -0.00349 0.00005 0.00377 -0.03143 -0.02766 -0.03115 D2 3.11638 0.00011 0.00635 0.01489 0.02123 3.13761 D3 3.12236 -0.00009 0.01232 -0.08331 -0.07098 3.05138 D4 -0.04095 -0.00003 0.01490 -0.03699 -0.02210 -0.06305 D5 2.16531 -0.00018 -0.02451 0.04324 0.01873 2.18405 D6 -2.11965 -0.00014 -0.02418 0.04054 0.01636 -2.10330 D7 -0.00680 -0.00011 -0.02317 0.03716 0.01398 0.00719 D8 -0.99708 -0.00013 -0.02204 0.08761 0.06557 -0.93151 D9 1.00114 -0.00008 -0.02171 0.08490 0.06319 1.06433 D10 3.11399 -0.00005 -0.02070 0.08152 0.06082 -3.10837 D11 -2.84648 -0.00028 0.00616 -0.05186 -0.04571 -2.89219 D12 -0.84031 -0.00022 0.00696 -0.05636 -0.04940 -0.88971 D13 1.33000 -0.00034 0.00532 -0.04933 -0.04401 1.28599 D14 1.26679 -0.00010 0.00750 -0.05879 -0.05129 1.21550 D15 -3.01022 -0.00004 0.00830 -0.06328 -0.05498 -3.06520 D16 -0.83991 -0.00016 0.00666 -0.05626 -0.04960 -0.88950 D17 -0.74030 -0.00008 0.00741 -0.05722 -0.04981 -0.79011 D18 1.26588 -0.00003 0.00821 -0.06172 -0.05351 1.21237 D19 -2.84699 -0.00014 0.00657 -0.05469 -0.04812 -2.89512 D20 3.11261 -0.00018 -0.01753 0.03851 0.02096 3.13357 D21 -0.01797 0.00005 -0.02105 0.06685 0.04579 0.02782 D22 1.00009 -0.00022 -0.01873 0.04119 0.02246 1.02255 D23 -2.13049 0.00001 -0.02225 0.06953 0.04729 -2.08320 D24 -0.99805 -0.00021 -0.01918 0.04497 0.02579 -0.97227 D25 2.15455 0.00002 -0.02271 0.07331 0.05062 2.20517 D26 3.10954 0.00032 0.00960 0.03721 0.04683 -3.12682 D27 -0.05893 0.00078 0.01588 0.05327 0.06917 0.01024 D28 -0.02056 0.00057 0.00592 0.06678 0.07268 0.05212 D29 3.09416 0.00103 0.01221 0.08284 0.09503 -3.09400 Item Value Threshold Converged? Maximum Force 0.001028 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.114436 0.001800 NO RMS Displacement 0.036261 0.001200 NO Predicted change in Energy=-1.283966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015606 -1.817751 -2.781977 2 1 0 -1.582604 -2.767572 -3.032560 3 1 0 -1.501211 -1.243149 -2.038012 4 6 0 -3.080347 -1.372112 -3.409152 5 1 0 -3.499252 -1.965050 -4.204742 6 6 0 -3.808415 -0.064435 -3.171118 7 1 0 -3.874700 0.483654 -4.106505 8 1 0 -4.831366 -0.315326 -2.896723 9 6 0 -3.237971 0.856938 -2.078323 10 1 0 -3.991104 1.608455 -1.851388 11 1 0 -3.099264 0.287546 -1.163602 12 6 0 -1.954202 1.595979 -2.404408 13 1 0 -1.602603 2.232249 -1.609737 14 6 0 -1.279184 1.563854 -3.533560 15 1 0 -0.368592 2.120103 -3.652050 16 1 0 -1.596779 0.986491 -4.378150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073519 0.000000 3 H 1.071566 1.821982 0.000000 4 C 1.313627 2.081433 2.095311 0.000000 5 H 2.060864 2.385705 3.034473 1.077042 0.000000 6 C 2.537659 3.504337 2.827806 1.515507 2.185474 7 H 3.241461 4.120380 3.590816 2.135688 2.479266 8 H 3.193580 4.072642 3.562046 2.108423 2.491391 9 C 3.023784 4.097302 2.725496 2.600888 3.543098 10 H 4.062940 5.132802 3.790256 3.484234 4.306986 11 H 2.868053 3.889345 2.379368 2.792367 3.805615 12 C 3.435095 4.424165 2.898291 3.329756 4.278937 13 H 4.236416 5.198369 3.503154 4.291041 5.286648 14 C 3.541532 4.370849 3.188295 3.446674 4.222837 15 H 4.356188 5.074147 3.898642 4.428112 5.176386 16 H 3.253761 3.987957 3.233678 2.950074 3.515831 6 7 8 9 10 6 C 0.000000 7 H 1.086161 0.000000 8 H 1.088425 1.736995 0.000000 9 C 1.539005 2.158307 2.140769 0.000000 10 H 2.138603 2.522753 2.345144 1.087881 0.000000 11 H 2.157986 3.049662 2.523359 1.086352 1.735865 12 C 2.604404 2.796911 3.489059 1.516765 2.110677 13 H 3.546586 3.801823 4.309453 2.187574 2.480413 14 C 3.029802 2.869112 4.068769 2.540530 3.191583 15 H 4.103156 3.895804 5.139863 3.507926 4.077593 16 H 2.729965 2.348523 3.788391 2.828339 3.536122 11 12 13 14 15 11 H 0.000000 12 C 2.136062 0.000000 13 H 2.494173 1.077016 0.000000 14 C 3.249362 1.315928 2.062146 0.000000 15 H 4.123980 2.084581 2.388808 1.073607 0.000000 16 H 3.616532 2.096398 3.035796 1.071236 1.822290 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 1.670844 -0.996096 -0.575805 2 1 0 2.469062 -1.713550 -0.599242 3 1 0 0.893911 -1.126665 -1.302153 4 6 0 1.631864 -0.055888 0.340768 5 1 0 2.403137 -0.032370 1.092170 6 6 0 0.583541 1.026164 0.504912 7 1 0 0.181930 0.985311 1.513269 8 1 0 1.097858 1.982057 0.424818 9 6 0 -0.575816 1.026548 -0.507228 10 1 0 -1.087908 1.982832 -0.424963 11 1 0 -0.173428 0.989136 -1.515615 12 6 0 -1.625575 -0.056816 -0.349419 13 1 0 -2.417775 -0.006717 -1.077343 14 6 0 -1.677560 -0.989232 0.577707 15 1 0 -2.464443 -1.719546 0.587121 16 1 0 -0.946128 -1.068567 1.356334 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2714829 2.5814031 2.1557536 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 223.4570856511 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002216 -0.001216 0.001439 Ang= 0.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723751. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687197708 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003345711 0.000429592 -0.000467986 2 1 0.000011104 -0.000190287 0.000420755 3 1 -0.001206553 -0.000777933 0.002011882 4 6 0.000420399 0.003335644 -0.004401710 5 1 -0.002097086 -0.001476902 0.001943854 6 6 -0.000104690 -0.000685273 0.000219747 7 1 0.000214123 -0.000234877 -0.000368254 8 1 0.000095680 0.000850311 -0.000124996 9 6 -0.000596268 0.001641273 -0.000093279 10 1 -0.000397284 -0.000242998 0.000430975 11 1 0.000757926 -0.000026484 -0.000133110 12 6 -0.000899400 0.000016416 -0.000533326 13 1 0.001214955 -0.002000615 0.001262555 14 6 -0.001058233 0.000399366 0.000353670 15 1 -0.001100951 0.001452530 -0.000810035 16 1 0.001400567 -0.002489761 0.000289257 ------------------------------------------------------------------- Cartesian Forces: Max 0.004401710 RMS 0.001340980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002863587 RMS 0.001000276 Search for a local minimum. Step number 19 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 14 15 13 17 16 19 18 DE= 4.70D-04 DEPred=-1.28D-04 R=-3.66D+00 Trust test=-3.66D+00 RLast= 2.68D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 1 -1 1 0 0 -1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00233 0.00251 0.02230 0.02539 Eigenvalues --- 0.03144 0.03498 0.03925 0.03995 0.05042 Eigenvalues --- 0.05166 0.05237 0.05320 0.09924 0.09982 Eigenvalues --- 0.13292 0.13733 0.15486 0.15918 0.15983 Eigenvalues --- 0.16015 0.16416 0.16526 0.21122 0.21977 Eigenvalues --- 0.22261 0.25740 0.28230 0.28419 0.28654 Eigenvalues --- 0.36412 0.36998 0.37096 0.37176 0.37226 Eigenvalues --- 0.37230 0.37231 0.37237 0.37263 0.37354 Eigenvalues --- 0.40727 0.69361 RFO step: Lambda=-1.36365954D-04 EMin= 1.23258973D-03 Quartic linear search produced a step of -0.83073. Iteration 1 RMS(Cart)= 0.06031166 RMS(Int)= 0.00215692 Iteration 2 RMS(Cart)= 0.00246535 RMS(Int)= 0.00009432 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00009427 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02866 0.00007 0.00001 0.00053 0.00053 2.02919 R2 2.02497 0.00040 0.00067 0.00038 0.00105 2.02601 R3 2.48240 0.00286 0.00253 0.00513 0.00767 2.49006 R4 2.03532 0.00019 0.00027 0.00021 0.00047 2.03579 R5 2.86389 -0.00083 -0.00209 0.00260 0.00051 2.86440 R6 2.05255 0.00019 0.00059 -0.00012 0.00047 2.05301 R7 2.05682 -0.00032 -0.00116 -0.00019 -0.00135 2.05548 R8 2.90830 -0.00046 -0.00006 0.00177 0.00172 2.91001 R9 2.05580 0.00020 -0.00064 0.00019 -0.00046 2.05534 R10 2.05291 0.00000 0.00031 -0.00003 0.00028 2.05318 R11 2.86627 -0.00177 -0.00335 0.00197 -0.00139 2.86488 R12 2.03527 0.00015 0.00027 0.00020 0.00047 2.03574 R13 2.48674 -0.00023 0.00043 0.00065 0.00108 2.48782 R14 2.02882 -0.00009 -0.00005 0.00022 0.00017 2.02899 R15 2.02434 0.00070 0.00080 0.00092 0.00172 2.02606 A1 2.02960 -0.00017 -0.00150 -0.00016 -0.00162 2.02798 A2 2.11255 0.00039 0.00186 0.00096 0.00285 2.11540 A3 2.13963 -0.00010 0.00073 -0.00081 -0.00005 2.13959 A4 2.07278 0.00093 0.00244 -0.00180 0.00020 2.07298 A5 2.22323 -0.00149 -0.00428 0.00244 -0.00228 2.22095 A6 1.98690 0.00059 0.00192 0.00005 0.00153 1.98843 A7 1.90653 0.00016 -0.00103 -0.00118 -0.00221 1.90432 A8 1.86734 0.00120 0.00414 0.00266 0.00680 1.87414 A9 2.03761 -0.00189 -0.00453 -0.00085 -0.00538 2.03222 A10 1.85050 -0.00030 0.00028 -0.00058 -0.00030 1.85019 A11 1.90924 0.00096 0.00030 -0.00005 0.00024 1.90948 A12 1.88321 -0.00003 0.00137 0.00009 0.00146 1.88467 A13 1.88083 0.00047 0.00309 0.00108 0.00417 1.88500 A14 1.90861 0.00100 0.00140 -0.00161 -0.00022 1.90839 A15 2.04067 -0.00238 -0.00826 0.00173 -0.00653 2.03413 A16 1.84920 -0.00028 0.00058 0.00079 0.00138 1.85058 A17 1.86941 0.00117 0.00350 0.00056 0.00406 1.87347 A18 1.90534 0.00019 0.00053 -0.00248 -0.00196 1.90338 A19 1.98836 0.00031 0.00066 0.00020 0.00092 1.98928 A20 2.22275 -0.00139 -0.00347 0.00159 -0.00181 2.22094 A21 2.07154 0.00110 0.00321 -0.00233 0.00095 2.07249 A22 2.11429 0.00010 0.00012 -0.00010 0.00007 2.11435 A23 2.13838 0.00014 0.00082 0.00132 0.00218 2.14057 A24 2.03051 -0.00024 -0.00118 -0.00120 -0.00233 2.02818 D1 -0.03115 0.00043 0.02297 0.01811 0.04106 0.00992 D2 3.13761 -0.00107 -0.01763 -0.01503 -0.03264 3.10497 D3 3.05138 0.00283 0.05897 0.01785 0.07679 3.12817 D4 -0.06305 0.00134 0.01836 -0.01529 0.00309 -0.05996 D5 2.18405 0.00046 -0.01556 -0.03511 -0.05066 2.13339 D6 -2.10330 0.00082 -0.01359 -0.03498 -0.04856 -2.15186 D7 0.00719 0.00047 -0.01162 -0.03337 -0.04498 -0.03779 D8 -0.93151 -0.00098 -0.05447 -0.06684 -0.12131 -1.05282 D9 1.06433 -0.00062 -0.05250 -0.06671 -0.11922 0.94511 D10 -3.10837 -0.00097 -0.05053 -0.06510 -0.11564 3.05917 D11 -2.89219 -0.00022 0.03797 -0.03704 0.00093 -2.89126 D12 -0.88971 0.00022 0.04104 -0.03636 0.00467 -0.88503 D13 1.28599 -0.00051 0.03656 -0.03978 -0.00321 1.28278 D14 1.21550 0.00020 0.04261 -0.03473 0.00787 1.22337 D15 -3.06520 0.00063 0.04567 -0.03405 0.01162 -3.05358 D16 -0.88950 -0.00010 0.04120 -0.03747 0.00373 -0.88577 D17 -0.79011 0.00007 0.04138 -0.03407 0.00732 -0.78280 D18 1.21237 0.00050 0.04445 -0.03338 0.01106 1.22344 D19 -2.89512 -0.00023 0.03998 -0.03680 0.00318 -2.89194 D20 3.13357 0.00015 -0.01741 -0.05271 -0.07012 3.06345 D21 0.02782 -0.00027 -0.03804 -0.03412 -0.07217 -0.04435 D22 1.02255 0.00021 -0.01865 -0.05570 -0.07435 0.94820 D23 -2.08320 -0.00021 -0.03928 -0.03711 -0.07640 -2.15960 D24 -0.97227 -0.00017 -0.02142 -0.05569 -0.07710 -1.04937 D25 2.20517 -0.00058 -0.04205 -0.03710 -0.07915 2.12602 D26 -3.12682 -0.00152 -0.03890 -0.01056 -0.04948 3.10689 D27 0.01024 -0.00217 -0.05746 -0.00219 -0.05966 -0.04942 D28 0.05212 -0.00193 -0.06038 0.00876 -0.05161 0.00051 D29 -3.09400 -0.00258 -0.07894 0.01714 -0.06179 3.12739 Item Value Threshold Converged? Maximum Force 0.002864 0.000450 NO RMS Force 0.001000 0.000300 NO Maximum Displacement 0.262013 0.001800 NO RMS Displacement 0.060409 0.001200 NO Predicted change in Energy=-9.124921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.986387 -1.775055 -2.831588 2 1 0 -1.562402 -2.734159 -3.062674 3 1 0 -1.454935 -1.183523 -2.112499 4 6 0 -3.084066 -1.352823 -3.425825 5 1 0 -3.561741 -1.993339 -4.148406 6 6 0 -3.820975 -0.052197 -3.174987 7 1 0 -3.884514 0.505673 -4.105055 8 1 0 -4.844212 -0.305086 -2.906380 9 6 0 -3.250481 0.857124 -2.070901 10 1 0 -4.002752 1.604416 -1.828827 11 1 0 -3.103635 0.274939 -1.165376 12 6 0 -1.967841 1.596396 -2.397488 13 1 0 -1.646818 2.277514 -1.627080 14 6 0 -1.259915 1.513328 -3.504335 15 1 0 -0.377673 2.108828 -3.645234 16 1 0 -1.514855 0.847840 -4.305351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073800 0.000000 3 H 1.072120 1.821773 0.000000 4 C 1.317685 2.086966 2.099418 0.000000 5 H 2.064799 2.392693 3.039630 1.077292 0.000000 6 C 2.540053 3.508088 2.829651 1.515778 2.186956 7 H 3.228982 4.120106 3.567425 2.134498 2.520144 8 H 3.214587 4.085964 3.590140 2.113219 2.457145 9 C 3.017440 4.090298 2.718447 2.597572 3.540910 10 H 4.061044 5.128443 3.787406 3.484200 4.303345 11 H 2.868271 3.876831 2.396324 2.785610 3.775370 12 C 3.399334 4.400065 2.841169 3.316826 4.300283 13 H 4.241399 5.213917 3.500176 4.298897 5.316409 14 C 3.434212 4.281088 3.041093 3.398311 4.243812 15 H 4.281883 5.019710 3.788053 4.399515 5.217206 16 H 3.045308 3.791731 2.989754 2.842342 3.505235 6 7 8 9 10 6 C 0.000000 7 H 1.086408 0.000000 8 H 1.087712 1.736425 0.000000 9 C 1.539914 2.159467 2.142133 0.000000 10 H 2.142326 2.530302 2.348484 1.087638 0.000000 11 H 2.158734 3.050364 2.529256 1.086498 1.736689 12 C 2.599322 2.789104 3.485416 1.516031 2.112889 13 H 3.542673 3.779823 4.304621 2.187744 2.458493 14 C 3.019663 2.874848 4.063418 2.539230 3.215397 15 H 4.092370 3.883230 5.130581 3.506896 4.085947 16 H 2.721393 2.402600 3.790908 2.829356 3.590990 11 12 13 14 15 11 H 0.000000 12 C 2.134098 0.000000 13 H 2.519086 1.077267 0.000000 14 C 3.225467 1.316499 2.063434 0.000000 15 H 4.116274 2.085208 2.390006 1.073696 0.000000 16 H 3.565373 2.098923 3.038835 1.072145 1.821820 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 1.619474 -1.019322 -0.568601 2 1 0 2.427817 -1.723518 -0.629718 3 1 0 0.808670 -1.168908 -1.253920 4 6 0 1.626652 -0.047331 0.321049 5 1 0 2.468012 0.038655 0.988340 6 6 0 0.587192 1.041479 0.498811 7 1 0 0.197891 0.999509 1.512204 8 1 0 1.099786 1.997055 0.413723 9 6 0 -0.584865 1.040077 -0.499995 10 1 0 -1.095650 1.996993 -0.420206 11 1 0 -0.194519 0.991869 -1.512805 12 6 0 -1.627772 -0.045301 -0.319306 13 1 0 -2.466473 0.037399 -0.990310 14 6 0 -1.620915 -1.017096 0.568803 15 1 0 -2.431179 -1.718890 0.630288 16 1 0 -0.812960 -1.165200 1.257839 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2210645 2.6611326 2.1737846 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 223.9923323130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.001636 -0.009093 0.000599 Ang= 1.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000588 -0.007864 -0.000830 Ang= -0.91 deg. Keep R1 ints in memory in canonical form, NReq=4723853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687559991 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0019 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 -0.001307511 0.001013717 -0.001061317 2 1 -0.000224423 0.000111474 -0.000212227 3 1 -0.000491236 -0.000146147 0.000051122 4 6 -0.000095955 -0.002126090 0.002863047 5 1 0.000438865 0.000404640 -0.000554672 6 6 0.001472826 0.000226335 -0.000530645 7 1 0.000246570 0.000372249 -0.000175332 8 1 0.000205724 -0.000134074 0.000105317 9 6 0.001083372 -0.000494462 -0.000038655 10 1 0.000048013 -0.000007452 -0.000154823 11 1 0.000024793 -0.000353525 0.000076076 12 6 -0.000792925 0.001271770 -0.001251565 13 1 0.000068326 -0.000425992 0.000274925 14 6 -0.000580363 0.000238739 0.000064862 15 1 0.000119016 -0.000166359 0.000247477 16 1 -0.000215090 0.000215177 0.000296411 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863047 RMS 0.000746714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002550367 RMS 0.000538935 Search for a local minimum. Step number 20 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 14 15 13 17 16 19 20 18 DE= 1.08D-04 DEPred=-9.12D-05 R=-1.18D+00 Trust test=-1.18D+00 RLast= 2.06D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 1 -1 1 0 0 -1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67786. Iteration 1 RMS(Cart)= 0.03893376 RMS(Int)= 0.00042739 Iteration 2 RMS(Cart)= 0.00064378 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02919 -0.00014 -0.00036 0.00000 -0.00036 2.02883 R2 2.02601 -0.00029 -0.00017 0.00000 -0.00017 2.02585 R3 2.49006 -0.00255 -0.00313 0.00000 -0.00313 2.48693 R4 2.03579 -0.00006 -0.00010 0.00000 -0.00010 2.03568 R5 2.86440 -0.00036 -0.00205 0.00000 -0.00205 2.86236 R6 2.05301 0.00033 0.00016 0.00000 0.00016 2.05318 R7 2.05548 -0.00014 -0.00003 0.00000 -0.00003 2.05545 R8 2.91001 -0.00027 -0.00121 0.00000 -0.00121 2.90881 R9 2.05534 -0.00007 -0.00021 0.00000 -0.00021 2.05512 R10 2.05318 0.00026 0.00007 0.00000 0.00007 2.05325 R11 2.86488 -0.00055 -0.00180 0.00000 -0.00180 2.86309 R12 2.03574 -0.00005 -0.00010 0.00000 -0.00010 2.03564 R13 2.48782 -0.00089 -0.00038 0.00000 -0.00038 2.48745 R14 2.02899 -0.00003 -0.00016 0.00000 -0.00016 2.02883 R15 2.02606 -0.00030 -0.00051 0.00000 -0.00051 2.02555 A1 2.02798 0.00034 -0.00013 0.00000 -0.00012 2.02786 A2 2.11540 -0.00024 -0.00042 0.00000 -0.00042 2.11498 A3 2.13959 -0.00010 0.00062 0.00000 0.00063 2.14021 A4 2.07298 0.00006 0.00186 0.00000 0.00187 2.07485 A5 2.22095 -0.00007 -0.00194 0.00000 -0.00193 2.21902 A6 1.98843 0.00002 0.00053 0.00000 0.00054 1.98897 A7 1.90432 0.00042 0.00066 0.00000 0.00066 1.90498 A8 1.87414 -0.00106 -0.00124 0.00000 -0.00124 1.87290 A9 2.03222 0.00109 -0.00004 0.00000 -0.00004 2.03218 A10 1.85019 0.00029 0.00043 0.00000 0.00043 1.85063 A11 1.90948 -0.00081 0.00008 0.00000 0.00008 1.90956 A12 1.88467 0.00001 0.00013 0.00000 0.00013 1.88479 A13 1.88500 0.00009 -0.00030 0.00000 -0.00030 1.88470 A14 1.90839 -0.00059 0.00129 0.00000 0.00129 1.90967 A15 2.03413 0.00052 -0.00231 0.00000 -0.00231 2.03182 A16 1.85058 0.00017 -0.00046 0.00000 -0.00046 1.85012 A17 1.87347 -0.00081 0.00010 0.00000 0.00010 1.87358 A18 1.90338 0.00058 0.00176 0.00000 0.00176 1.90514 A19 1.98928 -0.00017 -0.00009 0.00000 -0.00007 1.98921 A20 2.22094 -0.00006 -0.00160 0.00000 -0.00159 2.21935 A21 2.07249 0.00024 0.00198 0.00000 0.00199 2.07449 A22 2.11435 -0.00002 0.00005 0.00000 0.00006 2.11441 A23 2.14057 -0.00025 -0.00081 0.00000 -0.00081 2.13976 A24 2.02818 0.00027 0.00062 0.00000 0.00062 2.02880 D1 0.00992 -0.00013 -0.00909 0.00000 -0.00909 0.00083 D2 3.10497 0.00026 0.00774 0.00000 0.00773 3.11271 D3 3.12817 0.00011 -0.00394 0.00000 -0.00394 3.12423 D4 -0.05996 0.00050 0.01289 0.00000 0.01288 -0.04708 D5 2.13339 0.00015 0.02164 0.00000 0.02164 2.15503 D6 -2.15186 0.00015 0.02183 0.00000 0.02183 -2.13003 D7 -0.03779 0.00007 0.02101 0.00000 0.02101 -0.01678 D8 -1.05282 0.00053 0.03779 0.00000 0.03779 -1.01504 D9 0.94511 0.00052 0.03798 0.00000 0.03798 0.98309 D10 3.05917 0.00045 0.03716 0.00000 0.03716 3.09633 D11 -2.89126 0.00078 0.03035 0.00000 0.03035 -2.86091 D12 -0.88503 0.00073 0.03032 0.00000 0.03032 -0.85472 D13 1.28278 0.00142 0.03201 0.00000 0.03201 1.31479 D14 1.22337 0.00007 0.02943 0.00000 0.02943 1.25280 D15 -3.05358 0.00002 0.02939 0.00000 0.02939 -3.02419 D16 -0.88577 0.00071 0.03109 0.00000 0.03109 -0.85468 D17 -0.78280 0.00014 0.02881 0.00000 0.02881 -0.75399 D18 1.22344 0.00009 0.02877 0.00000 0.02877 1.25221 D19 -2.89194 0.00078 0.03047 0.00000 0.03047 -2.86147 D20 3.06345 0.00029 0.03332 0.00000 0.03333 3.09677 D21 -0.04435 0.00016 0.01788 0.00000 0.01788 -0.02647 D22 0.94820 0.00045 0.03518 0.00000 0.03518 0.98337 D23 -2.15960 0.00033 0.01973 0.00000 0.01973 -2.13987 D24 -1.04937 0.00038 0.03478 0.00000 0.03479 -1.01458 D25 2.12602 0.00025 0.01934 0.00000 0.01934 2.14536 D26 3.10689 0.00031 0.00180 0.00000 0.00179 3.10868 D27 -0.04942 0.00019 -0.00645 0.00000 -0.00645 -0.05587 D28 0.00051 0.00019 -0.01429 0.00000 -0.01428 -0.01377 D29 3.12739 0.00007 -0.02253 0.00000 -0.02253 3.10487 Item Value Threshold Converged? Maximum Force 0.002550 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.112591 0.001800 NO RMS Displacement 0.038871 0.001200 NO Predicted change in Energy=-3.645967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.008947 -1.803239 -2.800395 2 1 0 -1.587924 -2.763299 -3.032057 3 1 0 -1.497078 -1.230073 -2.052918 4 6 0 -3.081379 -1.361561 -3.422280 5 1 0 -3.538594 -1.981621 -4.175221 6 6 0 -3.804862 -0.052956 -3.180570 7 1 0 -3.853008 0.504899 -4.111672 8 1 0 -4.833262 -0.294746 -2.921707 9 6 0 -3.235335 0.850323 -2.071927 10 1 0 -3.993239 1.587368 -1.816867 11 1 0 -3.075489 0.261553 -1.172842 12 6 0 -1.964565 1.605453 -2.404174 13 1 0 -1.624915 2.258188 -1.617430 14 6 0 -1.278894 1.552992 -3.526559 15 1 0 -0.402154 2.155726 -3.670373 16 1 0 -1.543558 0.900869 -4.335015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073612 0.000000 3 H 1.072032 1.821469 0.000000 4 C 1.316029 2.085079 2.098203 0.000000 5 H 2.064409 2.392271 3.039208 1.077237 0.000000 6 C 2.536401 3.504686 2.825433 1.514693 2.186316 7 H 3.232260 4.120350 3.577569 2.134090 2.507125 8 H 3.204220 4.078989 3.572080 2.111341 2.468403 9 C 3.012654 4.085838 2.711078 2.596071 3.540582 10 H 4.049810 5.117669 3.771540 3.479227 4.301886 11 H 2.837218 3.849579 2.343259 2.773897 3.776318 12 C 3.431930 4.429682 2.895191 3.329713 4.298986 13 H 4.247597 5.217075 3.517664 4.298995 5.308526 14 C 3.510638 4.355502 3.156687 3.428476 4.245056 15 H 4.360281 5.100029 3.908791 4.428442 5.216298 16 H 3.143859 3.889190 3.122666 2.883846 3.509196 6 7 8 9 10 6 C 0.000000 7 H 1.086495 0.000000 8 H 1.087695 1.736763 0.000000 9 C 1.539274 2.159027 2.141654 0.000000 10 H 2.141457 2.541168 2.338518 1.087525 0.000000 11 H 2.159137 3.049668 2.541214 1.086533 1.736324 12 C 2.596114 2.773623 3.479658 1.515080 2.112054 13 H 3.540758 3.776197 4.302570 2.186803 2.469562 14 C 3.013186 2.840232 4.051360 2.537195 3.208098 15 H 4.086148 3.850762 5.118597 3.505143 4.080981 16 H 2.712199 2.353770 3.774797 2.825992 3.579565 11 12 13 14 15 11 H 0.000000 12 C 2.134572 0.000000 13 H 2.507664 1.077215 0.000000 14 C 3.230410 1.316299 2.064414 0.000000 15 H 4.119742 2.084992 2.391698 1.073613 0.000000 16 H 3.571397 2.098054 3.038783 1.071874 1.821872 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 1.659610 -0.995118 -0.574908 2 1 0 2.471320 -1.696121 -0.623533 3 1 0 0.880206 -1.122757 -1.299816 4 6 0 1.628646 -0.051042 0.341439 5 1 0 2.436931 0.012266 1.050740 6 6 0 0.574937 1.023607 0.512090 7 1 0 0.164838 0.964299 1.516466 8 1 0 1.080084 1.984892 0.450135 9 6 0 -0.575243 1.024143 -0.510871 10 1 0 -1.078190 1.986467 -0.450153 11 1 0 -0.165347 0.963210 -1.515275 12 6 0 -1.630852 -0.048951 -0.338746 13 1 0 -2.439065 0.014357 -1.048094 14 6 0 -1.658222 -0.998432 0.572507 15 1 0 -2.473648 -1.694867 0.624502 16 1 0 -0.870384 -1.136991 1.285966 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2858738 2.6003673 2.1667401 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 223.7637150572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000610 -0.002941 0.000175 Ang= 0.34 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.001027 0.006153 -0.000425 Ang= -0.72 deg. Keep R1 ints in memory in canonical form, NReq=4723737. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687696900 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037283 0.000077188 -0.000191131 2 1 -0.000018454 0.000039392 -0.000114749 3 1 -0.000169791 0.000066043 -0.000016574 4 6 -0.000240064 -0.000490272 0.000635492 5 1 0.000170667 0.000072349 -0.000078927 6 6 0.000224667 0.000171018 -0.000196441 7 1 0.000031955 0.000111030 0.000021958 8 1 0.000009435 -0.000000545 -0.000007971 9 6 0.000481124 -0.000449137 0.000069199 10 1 0.000024932 0.000133152 -0.000050722 11 1 -0.000047591 -0.000084342 -0.000002174 12 6 0.000248966 -0.000077453 -0.000352948 13 1 -0.000385278 0.000484067 -0.000290918 14 6 -0.000062612 -0.000206925 0.000657063 15 1 0.000228188 -0.000326102 0.000192459 16 1 -0.000533426 0.000480537 -0.000273615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657063 RMS 0.000264561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000702746 RMS 0.000182281 Search for a local minimum. Step number 21 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 12 14 15 13 17 16 19 18 20 21 ITU= 0 -1 -1 0 -1 0 -1 -1 1 -1 1 0 0 -1 -1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00168 0.00233 0.01051 0.02228 0.02544 Eigenvalues --- 0.03114 0.03336 0.04035 0.04355 0.05060 Eigenvalues --- 0.05176 0.05227 0.05374 0.09855 0.09934 Eigenvalues --- 0.13244 0.14300 0.15471 0.15907 0.15981 Eigenvalues --- 0.16046 0.16472 0.16551 0.21092 0.22091 Eigenvalues --- 0.22446 0.26041 0.28267 0.28438 0.28815 Eigenvalues --- 0.36415 0.36996 0.37091 0.37201 0.37223 Eigenvalues --- 0.37229 0.37232 0.37239 0.37305 0.37359 Eigenvalues --- 0.41604 0.71134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-8.21570908D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00061 -0.00061 Iteration 1 RMS(Cart)= 0.00555576 RMS(Int)= 0.00002514 Iteration 2 RMS(Cart)= 0.00003472 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02883 -0.00002 0.00000 -0.00005 -0.00005 2.02878 R2 2.02585 -0.00006 0.00000 -0.00014 -0.00014 2.02570 R3 2.48693 -0.00034 0.00000 0.00006 0.00006 2.48699 R4 2.03568 -0.00006 0.00000 -0.00018 -0.00018 2.03550 R5 2.86236 0.00006 0.00000 0.00039 0.00039 2.86275 R6 2.05318 0.00004 0.00000 -0.00002 -0.00002 2.05316 R7 2.05545 -0.00001 0.00000 -0.00009 -0.00009 2.05535 R8 2.90881 -0.00008 0.00000 0.00021 0.00021 2.90902 R9 2.05512 0.00006 0.00000 0.00019 0.00019 2.05531 R10 2.05325 0.00004 0.00000 -0.00004 -0.00004 2.05322 R11 2.86309 -0.00023 0.00000 -0.00042 -0.00042 2.86267 R12 2.03564 -0.00004 0.00000 -0.00011 -0.00011 2.03553 R13 2.48745 -0.00068 0.00000 -0.00133 -0.00133 2.48611 R14 2.02883 -0.00002 0.00000 -0.00010 -0.00010 2.02874 R15 2.02555 0.00005 0.00000 0.00014 0.00014 2.02569 A1 2.02786 0.00017 0.00000 0.00099 0.00099 2.02885 A2 2.11498 -0.00001 0.00000 -0.00006 -0.00006 2.11492 A3 2.14021 -0.00016 0.00000 -0.00093 -0.00093 2.13929 A4 2.07485 -0.00001 0.00000 -0.00005 -0.00006 2.07479 A5 2.21902 -0.00009 0.00000 -0.00051 -0.00052 2.21851 A6 1.98897 0.00011 0.00000 0.00076 0.00075 1.98973 A7 1.90498 0.00013 0.00000 0.00045 0.00045 1.90543 A8 1.87290 -0.00005 0.00000 0.00048 0.00048 1.87339 A9 2.03218 -0.00003 0.00000 -0.00055 -0.00055 2.03163 A10 1.85063 0.00001 0.00000 -0.00017 -0.00017 1.85046 A11 1.90956 -0.00010 0.00000 -0.00016 -0.00016 1.90940 A12 1.88479 0.00004 0.00000 -0.00003 -0.00003 1.88477 A13 1.88470 0.00008 0.00000 0.00014 0.00014 1.88483 A14 1.90967 -0.00008 0.00000 -0.00025 -0.00025 1.90942 A15 2.03182 -0.00005 0.00000 0.00005 0.00005 2.03187 A16 1.85012 0.00003 0.00000 0.00043 0.00043 1.85054 A17 1.87358 -0.00014 0.00000 -0.00047 -0.00047 1.87311 A18 1.90514 0.00016 0.00000 0.00014 0.00014 1.90528 A19 1.98921 0.00012 0.00000 0.00043 0.00043 1.98964 A20 2.21935 -0.00023 0.00000 -0.00073 -0.00073 2.21862 A21 2.07449 0.00011 0.00000 0.00027 0.00027 2.07476 A22 2.11441 0.00004 0.00000 0.00031 0.00030 2.11471 A23 2.13976 -0.00012 0.00000 -0.00053 -0.00053 2.13923 A24 2.02880 0.00009 0.00000 0.00032 0.00032 2.02912 D1 0.00083 -0.00002 -0.00001 -0.00299 -0.00300 -0.00217 D2 3.11271 0.00017 0.00000 0.00590 0.00590 3.11861 D3 3.12423 -0.00004 0.00000 -0.00282 -0.00282 3.12142 D4 -0.04708 0.00014 0.00001 0.00607 0.00608 -0.04100 D5 2.15503 -0.00011 0.00001 -0.01293 -0.01291 2.14212 D6 -2.13003 -0.00006 0.00001 -0.01265 -0.01263 -2.14266 D7 -0.01678 -0.00007 0.00001 -0.01267 -0.01266 -0.02944 D8 -1.01504 0.00006 0.00002 -0.00442 -0.00440 -1.01943 D9 0.98309 0.00012 0.00002 -0.00414 -0.00411 0.97898 D10 3.09633 0.00010 0.00002 -0.00417 -0.00414 3.09219 D11 -2.86091 0.00002 0.00002 0.00780 0.00782 -2.85309 D12 -0.85472 0.00006 0.00002 0.00825 0.00827 -0.84645 D13 1.31479 0.00017 0.00002 0.00827 0.00829 1.32308 D14 1.25280 -0.00005 0.00002 0.00775 0.00776 1.26057 D15 -3.02419 -0.00001 0.00002 0.00819 0.00821 -3.01597 D16 -0.85468 0.00010 0.00002 0.00822 0.00823 -0.84645 D17 -0.75399 -0.00003 0.00002 0.00804 0.00806 -0.74593 D18 1.25221 0.00000 0.00002 0.00849 0.00851 1.26071 D19 -2.86147 0.00011 0.00002 0.00851 0.00853 -2.85294 D20 3.09677 -0.00003 0.00002 -0.00314 -0.00312 3.09365 D21 -0.02647 0.00007 0.00001 -0.00182 -0.00181 -0.02828 D22 0.98337 0.00000 0.00002 -0.00299 -0.00297 0.98040 D23 -2.13987 0.00010 0.00001 -0.00167 -0.00166 -2.14153 D24 -1.01458 -0.00004 0.00002 -0.00332 -0.00330 -1.01788 D25 2.14536 0.00006 0.00001 -0.00200 -0.00199 2.14337 D26 3.10868 0.00033 0.00000 0.01023 0.01023 3.11891 D27 -0.05587 0.00059 0.00000 0.01581 0.01580 -0.04006 D28 -0.01377 0.00044 -0.00001 0.01160 0.01160 -0.00217 D29 3.10487 0.00070 -0.00001 0.01719 0.01717 3.12204 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.021434 0.001800 NO RMS Displacement 0.005557 0.001200 NO Predicted change in Energy=-1.942998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.008853 -1.804286 -2.799895 2 1 0 -1.588106 -2.764704 -3.030453 3 1 0 -1.495017 -1.227776 -2.056459 4 6 0 -3.084348 -1.365381 -3.418509 5 1 0 -3.542591 -1.986932 -4.169457 6 6 0 -3.803321 -0.053103 -3.182015 7 1 0 -3.844947 0.503953 -4.113899 8 1 0 -4.833945 -0.289518 -2.927269 9 6 0 -3.234155 0.848953 -2.072036 10 1 0 -3.992629 1.584987 -1.815331 11 1 0 -3.073054 0.258548 -1.174270 12 6 0 -1.964767 1.606238 -2.403656 13 1 0 -1.626786 2.260342 -1.617413 14 6 0 -1.279717 1.554713 -3.525636 15 1 0 -0.398591 2.151631 -3.666487 16 1 0 -1.552373 0.912212 -4.339223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073587 0.000000 3 H 1.071956 1.821944 0.000000 4 C 1.316058 2.085050 2.097638 0.000000 5 H 2.064318 2.392127 3.038690 1.077142 0.000000 6 C 2.536291 3.504701 2.824005 1.514901 2.186941 7 H 3.228903 4.117197 3.571290 2.134593 2.509784 8 H 3.208098 4.083218 3.575903 2.111845 2.468165 9 C 3.011780 4.084919 2.708809 2.595902 3.540699 10 H 4.048692 5.116451 3.769329 3.478480 4.301516 11 H 2.833807 3.845847 2.340431 2.770176 3.772769 12 C 3.433748 4.431691 2.893587 3.333753 4.303307 13 H 4.250347 5.220084 3.518110 4.302825 5.312492 14 C 3.513007 4.358632 3.153899 3.434402 4.251864 15 H 4.358120 5.098023 3.900607 4.432173 5.221629 16 H 3.155514 3.903059 3.129512 2.895184 3.520628 6 7 8 9 10 6 C 0.000000 7 H 1.086486 0.000000 8 H 1.087646 1.736607 0.000000 9 C 1.539386 2.159003 2.141697 0.000000 10 H 2.141729 2.544377 2.336233 1.087624 0.000000 11 H 2.159041 3.049173 2.544429 1.086515 1.736669 12 C 2.596062 2.770386 3.478541 1.514859 2.111587 13 H 3.540808 3.773272 4.301556 2.186856 2.468297 14 C 3.011931 2.833823 4.048675 2.535918 3.207172 15 H 4.085065 3.846087 5.116446 3.504236 4.082275 16 H 2.708824 2.339517 3.769149 2.823567 3.574563 11 12 13 14 15 11 H 0.000000 12 C 2.134469 0.000000 13 H 2.509034 1.077155 0.000000 14 C 3.228781 1.315594 2.063901 0.000000 15 H 4.116754 2.084491 2.391440 1.073561 0.000000 16 H 3.571648 2.097179 3.038296 1.071948 1.822072 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 1.660151 -0.996888 -0.572608 2 1 0 2.471983 -1.697746 -0.620718 3 1 0 0.877796 -1.127512 -1.293682 4 6 0 1.632143 -0.048319 0.339226 5 1 0 2.441562 0.017008 1.046905 6 6 0 0.574416 1.022292 0.512226 7 1 0 0.162672 0.958268 1.515630 8 1 0 1.075896 1.985695 0.454396 9 6 0 -0.574099 1.021866 -0.512773 10 1 0 -1.075855 1.985137 -0.455524 11 1 0 -0.162356 0.957242 -1.516170 12 6 0 -1.631814 -0.048632 -0.339365 13 1 0 -2.440377 0.015526 -1.048148 14 6 0 -1.660696 -0.995695 0.573338 15 1 0 -2.472468 -1.696603 0.621154 16 1 0 -0.879460 -1.124763 1.295892 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2942317 2.5965073 2.1653628 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 223.7614933481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000800 0.000164 0.000155 Ang= 0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723737. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687715921 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219550 0.000089180 -0.000136885 2 1 -0.000018397 0.000017185 -0.000023648 3 1 -0.000043519 0.000004257 0.000011925 4 6 0.000259272 -0.000050991 0.000132689 5 1 -0.000023668 -0.000007753 0.000023073 6 6 0.000063011 -0.000023041 0.000035243 7 1 -0.000001041 0.000008835 -0.000024051 8 1 0.000009640 -0.000016993 0.000004030 9 6 0.000019270 0.000029606 -0.000016566 10 1 -0.000024488 0.000001611 0.000005907 11 1 -0.000010186 -0.000005551 -0.000003190 12 6 -0.000120201 -0.000068993 0.000274212 13 1 -0.000036570 0.000012804 0.000002388 14 6 0.000124546 0.000027908 -0.000261472 15 1 0.000011837 -0.000013414 -0.000021474 16 1 0.000010044 -0.000004650 -0.000002178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274212 RMS 0.000086277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336761 RMS 0.000058951 Search for a local minimum. Step number 22 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 12 14 15 13 17 16 19 18 20 21 22 DE= -1.90D-05 DEPred=-1.94D-05 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 8.4090D-02 1.3627D-01 Trust test= 9.79D-01 RLast= 4.54D-02 DXMaxT set to 8.41D-02 ITU= 1 0 -1 -1 0 -1 0 -1 -1 1 -1 1 0 0 -1 -1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00183 0.00233 0.01062 0.02220 0.02661 Eigenvalues --- 0.03213 0.03469 0.04115 0.04367 0.05071 Eigenvalues --- 0.05164 0.05223 0.05366 0.09863 0.09929 Eigenvalues --- 0.13251 0.14301 0.15455 0.15789 0.15977 Eigenvalues --- 0.16062 0.16439 0.16522 0.21045 0.22075 Eigenvalues --- 0.22405 0.26125 0.28292 0.28630 0.29608 Eigenvalues --- 0.36413 0.36990 0.37056 0.37203 0.37222 Eigenvalues --- 0.37231 0.37233 0.37241 0.37295 0.37349 Eigenvalues --- 0.41609 0.71285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-4.46668741D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97947 0.02508 -0.00455 Iteration 1 RMS(Cart)= 0.00083870 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02878 -0.00002 0.00000 -0.00004 -0.00004 2.02874 R2 2.02570 -0.00001 0.00000 -0.00003 -0.00003 2.02568 R3 2.48699 -0.00034 -0.00002 -0.00110 -0.00112 2.48587 R4 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R5 2.86275 -0.00007 -0.00002 -0.00022 -0.00024 2.86251 R6 2.05316 0.00003 0.00000 0.00007 0.00007 2.05323 R7 2.05535 0.00000 0.00000 0.00000 0.00000 2.05536 R8 2.90902 -0.00004 -0.00001 -0.00016 -0.00017 2.90885 R9 2.05531 0.00002 0.00000 0.00007 0.00006 2.05537 R10 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R11 2.86267 -0.00003 0.00000 -0.00012 -0.00012 2.86255 R12 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R13 2.48611 0.00032 0.00003 0.00107 0.00110 2.48721 R14 2.02874 0.00001 0.00000 0.00001 0.00001 2.02875 R15 2.02569 0.00000 -0.00001 0.00002 0.00001 2.02570 A1 2.02885 0.00004 -0.00002 0.00023 0.00021 2.02906 A2 2.11492 -0.00002 0.00000 -0.00006 -0.00007 2.11486 A3 2.13929 -0.00002 0.00002 -0.00016 -0.00014 2.13915 A4 2.07479 0.00001 0.00001 0.00004 0.00005 2.07483 A5 2.21851 -0.00001 0.00000 -0.00001 -0.00001 2.21850 A6 1.98973 0.00000 -0.00001 -0.00004 -0.00005 1.98968 A7 1.90543 -0.00001 -0.00001 -0.00001 -0.00002 1.90541 A8 1.87339 -0.00002 -0.00002 -0.00015 -0.00016 1.87322 A9 2.03163 0.00002 0.00001 0.00010 0.00011 2.03174 A10 1.85046 0.00001 0.00001 0.00002 0.00003 1.85049 A11 1.90940 0.00000 0.00000 0.00003 0.00003 1.90944 A12 1.88477 0.00000 0.00000 0.00000 0.00000 1.88477 A13 1.88483 0.00000 0.00000 -0.00005 -0.00006 1.88478 A14 1.90942 0.00000 0.00001 -0.00003 -0.00002 1.90940 A15 2.03187 -0.00004 -0.00001 -0.00017 -0.00018 2.03169 A16 1.85054 -0.00001 -0.00001 -0.00004 -0.00005 1.85050 A17 1.87311 0.00002 0.00001 0.00015 0.00016 1.87327 A18 1.90528 0.00002 0.00001 0.00016 0.00016 1.90544 A19 1.98964 -0.00002 -0.00001 -0.00013 -0.00014 1.98951 A20 2.21862 -0.00001 0.00001 -0.00008 -0.00007 2.21855 A21 2.07476 0.00003 0.00000 0.00019 0.00019 2.07495 A22 2.11471 0.00003 -0.00001 0.00020 0.00019 2.11491 A23 2.13923 -0.00001 0.00001 -0.00004 -0.00003 2.13919 A24 2.02912 -0.00002 0.00000 -0.00016 -0.00016 2.02896 D1 -0.00217 0.00002 0.00002 0.00049 0.00051 -0.00166 D2 3.11861 0.00001 -0.00009 0.00010 0.00002 3.11862 D3 3.12142 0.00003 0.00004 0.00092 0.00096 3.12238 D4 -0.04100 0.00002 -0.00007 0.00053 0.00047 -0.04053 D5 2.14212 0.00001 0.00036 0.00130 0.00166 2.14378 D6 -2.14266 0.00001 0.00036 0.00124 0.00160 -2.14106 D7 -0.02944 0.00001 0.00036 0.00119 0.00155 -0.02790 D8 -1.01943 0.00000 0.00026 0.00092 0.00119 -1.01825 D9 0.97898 -0.00001 0.00026 0.00087 0.00113 0.98010 D10 3.09219 0.00000 0.00025 0.00082 0.00107 3.09327 D11 -2.85309 0.00001 -0.00002 -0.00059 -0.00061 -2.85370 D12 -0.84645 0.00000 -0.00003 -0.00068 -0.00071 -0.84716 D13 1.32308 0.00000 -0.00002 -0.00062 -0.00065 1.32243 D14 1.26057 0.00000 -0.00003 -0.00067 -0.00069 1.25987 D15 -3.01597 0.00000 -0.00003 -0.00076 -0.00079 -3.01677 D16 -0.84645 0.00000 -0.00003 -0.00071 -0.00073 -0.84718 D17 -0.74593 0.00000 -0.00003 -0.00071 -0.00075 -0.74668 D18 1.26071 -0.00001 -0.00004 -0.00080 -0.00085 1.25987 D19 -2.85294 -0.00001 -0.00004 -0.00075 -0.00079 -2.85373 D20 3.09365 -0.00001 0.00022 -0.00077 -0.00055 3.09310 D21 -0.02828 0.00001 0.00012 0.00020 0.00031 -0.02797 D22 0.98040 0.00000 0.00022 -0.00070 -0.00048 0.97993 D23 -2.14153 0.00002 0.00012 0.00026 0.00039 -2.14114 D24 -1.01788 -0.00002 0.00023 -0.00081 -0.00058 -1.01846 D25 2.14337 0.00000 0.00013 0.00015 0.00028 2.14365 D26 3.11891 0.00000 -0.00020 0.00009 -0.00012 3.11879 D27 -0.04006 -0.00002 -0.00035 0.00008 -0.00027 -0.04033 D28 -0.00217 0.00002 -0.00030 0.00109 0.00079 -0.00139 D29 3.12204 0.00000 -0.00046 0.00109 0.00063 3.12267 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.003062 0.001800 NO RMS Displacement 0.000839 0.001200 YES Predicted change in Energy=-4.787302D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009267 -1.804109 -2.799768 2 1 0 -1.588179 -2.764213 -3.030902 3 1 0 -1.496638 -1.228327 -2.054955 4 6 0 -3.083711 -1.364956 -3.418773 5 1 0 -3.541386 -1.985993 -4.170492 6 6 0 -3.803072 -0.053138 -3.181728 7 1 0 -3.845303 0.504101 -4.113518 8 1 0 -4.833475 -0.290206 -2.926684 9 6 0 -3.234071 0.848915 -2.071782 10 1 0 -3.992654 1.584928 -1.815202 11 1 0 -3.073137 0.258540 -1.173964 12 6 0 -1.964701 1.606047 -2.403526 13 1 0 -1.627071 2.260605 -1.617510 14 6 0 -1.279619 1.554489 -3.526166 15 1 0 -0.398466 2.151288 -3.667405 16 1 0 -1.552453 0.911904 -4.339634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073563 0.000000 3 H 1.071942 1.822032 0.000000 4 C 1.315467 2.084461 2.097014 0.000000 5 H 2.063821 2.391508 3.038182 1.077142 0.000000 6 C 2.535652 3.504059 2.823176 1.514773 2.186793 7 H 3.228746 4.116860 3.571444 2.134494 2.509218 8 H 3.206892 4.082097 3.574138 2.111614 2.468248 9 C 3.011419 4.084552 2.708115 2.595808 3.540583 10 H 4.048304 5.116098 3.768552 3.478424 4.301455 11 H 2.833651 3.845823 2.339288 2.770383 3.773111 12 C 3.433389 4.431088 2.893831 3.333132 4.302424 13 H 4.250377 5.219960 3.518666 4.302446 5.311865 14 C 3.512864 4.357944 3.155252 3.433575 4.250383 15 H 4.358054 5.097323 3.902277 4.431290 5.219974 16 H 3.155407 3.902293 3.131048 2.894275 3.518844 6 7 8 9 10 6 C 0.000000 7 H 1.086523 0.000000 8 H 1.087648 1.736658 0.000000 9 C 1.539299 2.158979 2.141622 0.000000 10 H 2.141634 2.544044 2.336343 1.087657 0.000000 11 H 2.158950 3.049183 2.544000 1.086517 1.736664 12 C 2.595785 2.770384 3.478409 1.514795 2.111674 13 H 3.540503 3.773051 4.301348 2.186705 2.468118 14 C 3.011796 2.833908 4.048724 2.536326 3.207629 15 H 4.084938 3.846158 5.116528 3.504689 4.082843 16 H 2.708752 2.339785 3.769164 2.823997 3.574955 11 12 13 14 15 11 H 0.000000 12 C 2.134532 0.000000 13 H 2.509203 1.077154 0.000000 14 C 3.229403 1.316174 2.064531 0.000000 15 H 4.117476 2.085130 2.392381 1.073568 0.000000 16 H 3.572230 2.097688 3.038835 1.071953 1.821991 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 1.660167 -0.995876 -0.573303 2 1 0 2.471676 -1.697073 -0.621399 3 1 0 0.878744 -1.124638 -1.295701 4 6 0 1.631600 -0.049050 0.339471 5 1 0 2.440414 0.015125 1.047946 6 6 0 0.574339 1.021797 0.512747 7 1 0 0.162545 0.957602 1.516159 8 1 0 1.076330 1.984957 0.455254 9 6 0 -0.574070 1.022316 -0.512240 10 1 0 -1.075775 1.985597 -0.454108 11 1 0 -0.162263 0.958673 -1.515675 12 6 0 -1.631615 -0.048391 -0.339641 13 1 0 -2.440444 0.016705 -1.048033 14 6 0 -1.660432 -0.996394 0.572924 15 1 0 -2.472049 -1.697510 0.620487 16 1 0 -0.879110 -1.125852 1.295324 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2941014 2.5969643 2.1659061 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 223.7720164915 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000382 0.000022 -0.000018 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4723737. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687715815 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000365307 -0.000168883 0.000230217 2 1 0.000015270 0.000000912 0.000007558 3 1 0.000018246 -0.000005467 -0.000001921 4 6 -0.000353573 0.000139376 -0.000220517 5 1 -0.000019599 0.000012103 -0.000010620 6 6 -0.000030655 -0.000001641 -0.000009574 7 1 0.000000011 0.000001841 0.000006528 8 1 -0.000006096 0.000002434 -0.000001943 9 6 0.000000002 0.000007356 -0.000034254 10 1 0.000003965 -0.000000655 0.000001444 11 1 0.000004378 0.000004289 0.000002666 12 6 0.000237588 -0.000012879 -0.000379590 13 1 0.000027578 -0.000008870 -0.000017707 14 6 -0.000248095 0.000036762 0.000382279 15 1 -0.000012244 0.000007997 0.000018826 16 1 -0.000002084 -0.000014675 0.000026606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382279 RMS 0.000131033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502590 RMS 0.000086364 Search for a local minimum. Step number 23 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 12 14 15 13 17 16 19 18 20 21 22 23 DE= 1.07D-07 DEPred=-4.79D-07 R=-2.23D-01 Trust test=-2.23D-01 RLast= 4.80D-03 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 -1 0 -1 0 -1 -1 1 -1 1 0 0 -1 -1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00184 0.00232 0.01059 0.02182 0.02627 Eigenvalues --- 0.03234 0.03458 0.04145 0.04300 0.05066 Eigenvalues --- 0.05176 0.05257 0.05395 0.09843 0.09934 Eigenvalues --- 0.13236 0.14256 0.15430 0.15684 0.16004 Eigenvalues --- 0.16063 0.16374 0.16478 0.21037 0.22047 Eigenvalues --- 0.22245 0.26159 0.28295 0.28649 0.36139 Eigenvalues --- 0.36964 0.37014 0.37193 0.37219 0.37221 Eigenvalues --- 0.37229 0.37240 0.37252 0.37346 0.40845 Eigenvalues --- 0.70835 0.73247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 RFO step: Lambda=-5.93214632D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.44546 0.54581 0.01040 -0.00167 Iteration 1 RMS(Cart)= 0.00027592 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02874 0.00000 0.00002 -0.00002 0.00000 2.02874 R2 2.02568 0.00000 0.00002 -0.00001 0.00000 2.02568 R3 2.48587 0.00049 0.00061 0.00005 0.00067 2.48654 R4 2.03550 0.00001 0.00000 0.00001 0.00001 2.03551 R5 2.86251 0.00003 0.00013 -0.00010 0.00003 2.86254 R6 2.05323 0.00000 -0.00004 0.00003 0.00000 2.05323 R7 2.05536 0.00000 0.00000 0.00001 0.00001 2.05536 R8 2.90885 0.00002 0.00009 -0.00007 0.00001 2.90887 R9 2.05537 0.00000 -0.00004 0.00004 0.00000 2.05537 R10 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R11 2.86255 0.00000 0.00007 -0.00006 0.00000 2.86255 R12 2.03553 -0.00001 0.00000 -0.00001 -0.00001 2.03551 R13 2.48721 -0.00050 -0.00060 -0.00010 -0.00069 2.48651 R14 2.02875 -0.00001 -0.00001 0.00000 -0.00001 2.02874 R15 2.02570 -0.00001 -0.00001 -0.00001 -0.00002 2.02568 A1 2.02906 -0.00002 -0.00013 0.00008 -0.00005 2.02901 A2 2.11486 0.00001 0.00004 -0.00001 0.00003 2.11488 A3 2.13915 0.00001 0.00009 -0.00007 0.00002 2.13917 A4 2.07483 0.00001 -0.00002 0.00007 0.00004 2.07488 A5 2.21850 0.00002 0.00000 0.00005 0.00006 2.21856 A6 1.98968 -0.00004 0.00002 -0.00013 -0.00010 1.98957 A7 1.90541 0.00000 0.00001 -0.00002 -0.00001 1.90540 A8 1.87322 0.00000 0.00008 -0.00010 -0.00001 1.87321 A9 2.03174 0.00001 -0.00006 0.00011 0.00005 2.03179 A10 1.85049 0.00000 -0.00001 0.00000 -0.00001 1.85048 A11 1.90944 -0.00001 -0.00002 -0.00001 -0.00003 1.90941 A12 1.88477 0.00000 0.00000 0.00001 0.00001 1.88477 A13 1.88478 -0.00001 0.00003 -0.00004 -0.00001 1.88476 A14 1.90940 0.00000 0.00002 -0.00001 0.00000 1.90941 A15 2.03169 0.00003 0.00010 -0.00003 0.00007 2.03176 A16 1.85050 0.00000 0.00002 -0.00004 -0.00002 1.85047 A17 1.87327 -0.00001 -0.00008 0.00005 -0.00003 1.87324 A18 1.90544 -0.00001 -0.00009 0.00008 -0.00001 1.90543 A19 1.98951 0.00003 0.00007 0.00000 0.00007 1.98958 A20 2.21855 -0.00001 0.00004 -0.00005 -0.00001 2.21855 A21 2.07495 -0.00003 -0.00011 0.00004 -0.00007 2.07488 A22 2.11491 -0.00002 -0.00011 0.00008 -0.00003 2.11487 A23 2.13919 -0.00001 0.00002 -0.00006 -0.00003 2.13916 A24 2.02896 0.00003 0.00009 -0.00002 0.00006 2.02903 D1 -0.00166 0.00000 -0.00027 0.00042 0.00014 -0.00151 D2 3.11862 0.00000 -0.00005 0.00009 0.00005 3.11867 D3 3.12238 -0.00001 -0.00052 0.00043 -0.00009 3.12229 D4 -0.04053 -0.00001 -0.00029 0.00011 -0.00018 -0.04071 D5 2.14378 0.00000 -0.00077 0.00115 0.00038 2.14416 D6 -2.14106 0.00000 -0.00074 0.00109 0.00035 -2.14071 D7 -0.02790 0.00000 -0.00071 0.00110 0.00038 -0.02751 D8 -1.01825 0.00000 -0.00056 0.00084 0.00029 -1.01796 D9 0.98010 0.00000 -0.00053 0.00079 0.00026 0.98036 D10 3.09327 0.00000 -0.00050 0.00079 0.00029 3.09356 D11 -2.85370 0.00000 0.00032 -0.00039 -0.00007 -2.85377 D12 -0.84716 0.00000 0.00037 -0.00047 -0.00010 -0.84726 D13 1.32243 0.00000 0.00034 -0.00040 -0.00006 1.32237 D14 1.25987 0.00000 0.00037 -0.00044 -0.00007 1.25980 D15 -3.01677 0.00000 0.00042 -0.00052 -0.00010 -3.01687 D16 -0.84718 0.00000 0.00039 -0.00045 -0.00006 -0.84724 D17 -0.74668 0.00000 0.00039 -0.00044 -0.00005 -0.74672 D18 1.25987 0.00000 0.00044 -0.00052 -0.00008 1.25979 D19 -2.85373 0.00000 0.00041 -0.00045 -0.00004 -2.85377 D20 3.09310 0.00000 0.00039 -0.00019 0.00020 3.09331 D21 -0.02797 0.00000 -0.00013 0.00036 0.00023 -0.02773 D22 0.97993 0.00000 0.00035 -0.00015 0.00020 0.98013 D23 -2.14114 0.00000 -0.00017 0.00040 0.00023 -2.14091 D24 -1.01846 0.00001 0.00041 -0.00016 0.00025 -1.01822 D25 2.14365 0.00001 -0.00011 0.00039 0.00028 2.14393 D26 3.11879 0.00000 -0.00002 -0.00011 -0.00013 3.11866 D27 -0.04033 -0.00002 0.00000 -0.00038 -0.00038 -0.04072 D28 -0.00139 -0.00001 -0.00056 0.00046 -0.00010 -0.00149 D29 3.12267 -0.00002 -0.00054 0.00019 -0.00035 3.12232 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.001007 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-3.587540D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009187 -1.804485 -2.799557 2 1 0 -1.588118 -2.764569 -3.030807 3 1 0 -1.496536 -1.228859 -2.054636 4 6 0 -3.083740 -1.364966 -3.418865 5 1 0 -3.541418 -1.985808 -4.170751 6 6 0 -3.803065 -0.053119 -3.181767 7 1 0 -3.845371 0.504101 -4.113562 8 1 0 -4.833455 -0.290180 -2.926648 9 6 0 -3.233993 0.848999 -2.071900 10 1 0 -3.992553 1.585048 -1.815355 11 1 0 -3.073071 0.258694 -1.174035 12 6 0 -1.964616 1.606120 -2.403657 13 1 0 -1.626824 2.260571 -1.617630 14 6 0 -1.279853 1.554718 -3.526067 15 1 0 -0.398759 2.151592 -3.667320 16 1 0 -1.552643 0.912020 -4.339451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073563 0.000000 3 H 1.071944 1.822005 0.000000 4 C 1.315820 2.084793 2.097346 0.000000 5 H 2.064166 2.391928 3.038495 1.077148 0.000000 6 C 2.536014 3.504389 2.823626 1.514790 2.186741 7 H 3.229202 4.117251 3.572023 2.134502 2.509044 8 H 3.207142 4.082360 3.574431 2.111622 2.468260 9 C 3.011745 4.084884 2.708606 2.595868 3.540595 10 H 4.048620 5.116424 3.769009 3.478472 4.301444 11 H 2.833880 3.846142 2.339602 2.770495 3.773253 12 C 3.433795 4.431477 2.894481 3.333232 4.302426 13 H 4.250628 5.220211 3.519102 4.302507 5.311858 14 C 3.513401 4.358503 3.156004 3.433664 4.250366 15 H 4.358559 5.097878 3.902988 4.431369 5.219945 16 H 3.155805 3.902706 3.131596 2.894201 3.518678 6 7 8 9 10 6 C 0.000000 7 H 1.086521 0.000000 8 H 1.087652 1.736652 0.000000 9 C 1.539306 2.158963 2.141636 0.000000 10 H 2.141629 2.543986 2.336358 1.087657 0.000000 11 H 2.158959 3.049179 2.543986 1.086516 1.736650 12 C 2.595847 2.770462 3.478464 1.514798 2.111651 13 H 3.540581 3.773171 4.301436 2.186754 2.468218 14 C 3.011691 2.833871 4.048585 2.536001 3.207210 15 H 4.084827 3.846101 5.116383 3.504378 4.082413 16 H 2.708529 2.339663 3.768956 2.823596 3.574519 11 12 13 14 15 11 H 0.000000 12 C 2.134526 0.000000 13 H 2.509168 1.077148 0.000000 14 C 3.229143 1.315807 2.064158 0.000000 15 H 4.117217 2.084776 2.391913 1.073563 0.000000 16 H 3.571889 2.097330 3.038486 1.071945 1.822017 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 1.660636 -0.995974 -0.573171 2 1 0 2.472229 -1.697100 -0.620874 3 1 0 0.879411 -1.125079 -1.295724 4 6 0 1.631609 -0.048757 0.339692 5 1 0 2.440198 0.015737 1.048403 6 6 0 0.574167 1.022009 0.512508 7 1 0 0.162346 0.958135 1.515928 8 1 0 1.076033 1.985219 0.454686 9 6 0 -0.574240 1.022010 -0.512491 10 1 0 -1.076097 1.985229 -0.454656 11 1 0 -0.162418 0.958151 -1.515907 12 6 0 -1.631663 -0.048779 -0.339637 13 1 0 -2.440396 0.015831 -1.048174 14 6 0 -1.660517 -0.996108 0.573097 15 1 0 -2.472108 -1.697233 0.620853 16 1 0 -0.879150 -1.125303 1.295482 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943333 2.5965467 2.1657287 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 223.7678894908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000148 0.000029 -0.000054 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723737. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687716167 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000609 0.000000148 -0.000001542 2 1 -0.000003573 -0.000000911 0.000000208 3 1 0.000000564 0.000004401 -0.000000301 4 6 0.000004941 -0.000006982 -0.000000614 5 1 0.000001810 -0.000000178 -0.000001005 6 6 -0.000004585 0.000000013 -0.000001629 7 1 0.000000227 -0.000001047 0.000002085 8 1 -0.000002945 0.000002480 -0.000000504 9 6 -0.000003928 0.000002479 -0.000002342 10 1 0.000001707 -0.000001439 0.000000971 11 1 0.000002417 0.000000775 0.000001199 12 6 -0.000008418 0.000005676 0.000014584 13 1 0.000002923 -0.000003283 0.000000920 14 6 0.000009172 -0.000001536 -0.000012981 15 1 -0.000001914 0.000001696 -0.000000355 16 1 0.000000994 -0.000002291 0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014584 RMS 0.000004094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014640 RMS 0.000002700 Search for a local minimum. Step number 24 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 12 14 15 13 17 16 19 18 20 21 22 23 24 DE= -3.53D-07 DEPred=-3.59D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 1.54D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 1 0 -1 -1 0 -1 0 -1 -1 1 -1 1 0 0 -1 -1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00196 0.00232 0.01059 0.02216 0.02646 Eigenvalues --- 0.03235 0.03581 0.04136 0.04415 0.05060 Eigenvalues --- 0.05180 0.05235 0.05386 0.09859 0.09934 Eigenvalues --- 0.13231 0.14315 0.15421 0.15584 0.15985 Eigenvalues --- 0.16064 0.16371 0.16485 0.21052 0.22073 Eigenvalues --- 0.22332 0.26295 0.28299 0.28651 0.36166 Eigenvalues --- 0.36950 0.36998 0.37195 0.37217 0.37227 Eigenvalues --- 0.37229 0.37243 0.37269 0.37354 0.40841 Eigenvalues --- 0.71288 0.74205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.03673990D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.83098 0.07388 0.09107 0.00404 0.00004 Iteration 1 RMS(Cart)= 0.00012795 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02874 0.00000 0.00000 -0.00001 0.00000 2.02874 R2 2.02568 0.00000 0.00000 0.00000 0.00001 2.02569 R3 2.48654 0.00000 -0.00001 0.00000 0.00000 2.48654 R4 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 R5 2.86254 0.00001 0.00002 0.00001 0.00002 2.86256 R6 2.05323 0.00000 -0.00001 0.00000 -0.00001 2.05322 R7 2.05536 0.00000 0.00000 0.00000 0.00000 2.05537 R8 2.90887 0.00000 0.00001 0.00001 0.00002 2.90889 R9 2.05537 0.00000 -0.00001 0.00000 -0.00001 2.05537 R10 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R11 2.86255 0.00000 0.00001 -0.00001 0.00001 2.86256 R12 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 R13 2.48651 0.00001 0.00002 0.00000 0.00002 2.48654 R14 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R15 2.02568 0.00000 0.00000 0.00000 0.00000 2.02568 A1 2.02901 0.00000 -0.00002 0.00004 0.00002 2.02903 A2 2.11488 0.00000 0.00000 -0.00001 -0.00001 2.11487 A3 2.13917 0.00000 0.00001 -0.00002 -0.00001 2.13916 A4 2.07488 0.00000 -0.00001 0.00001 0.00000 2.07488 A5 2.21856 0.00000 -0.00001 -0.00002 -0.00002 2.21854 A6 1.98957 0.00000 0.00002 0.00000 0.00002 1.98960 A7 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A8 1.87321 0.00000 0.00002 0.00001 0.00003 1.87324 A9 2.03179 0.00000 -0.00002 -0.00001 -0.00002 2.03177 A10 1.85048 0.00000 0.00000 0.00000 -0.00001 1.85047 A11 1.90941 0.00000 0.00000 0.00000 0.00000 1.90941 A12 1.88477 0.00000 0.00000 0.00000 0.00000 1.88478 A13 1.88476 0.00000 0.00001 0.00001 0.00002 1.88478 A14 1.90941 0.00000 0.00000 0.00000 0.00000 1.90941 A15 2.03176 0.00000 0.00001 0.00001 0.00002 2.03177 A16 1.85047 0.00000 0.00001 -0.00001 0.00000 1.85047 A17 1.87324 0.00000 -0.00001 0.00001 0.00000 1.87324 A18 1.90543 0.00000 -0.00001 -0.00001 -0.00003 1.90540 A19 1.98958 0.00000 0.00000 0.00001 0.00001 1.98959 A20 2.21855 0.00000 0.00001 -0.00002 0.00000 2.21854 A21 2.07488 0.00000 -0.00001 0.00000 0.00000 2.07488 A22 2.11487 0.00000 -0.00001 0.00001 0.00000 2.11487 A23 2.13916 0.00000 0.00001 -0.00002 0.00000 2.13915 A24 2.02903 0.00000 0.00000 0.00001 0.00001 2.02903 D1 -0.00151 0.00000 -0.00006 0.00000 -0.00006 -0.00157 D2 3.11867 0.00000 -0.00003 0.00000 -0.00003 3.11864 D3 3.12229 0.00000 -0.00007 0.00001 -0.00005 3.12224 D4 -0.04071 0.00000 -0.00004 0.00002 -0.00002 -0.04073 D5 2.14416 0.00000 -0.00017 -0.00012 -0.00029 2.14387 D6 -2.14071 0.00000 -0.00016 -0.00012 -0.00028 -2.14099 D7 -0.02751 0.00000 -0.00016 -0.00011 -0.00027 -0.02778 D8 -1.01796 0.00000 -0.00014 -0.00012 -0.00026 -1.01822 D9 0.98036 0.00000 -0.00014 -0.00012 -0.00025 0.98011 D10 3.09356 0.00000 -0.00014 -0.00011 -0.00024 3.09331 D11 -2.85377 0.00000 0.00004 0.00006 0.00009 -2.85367 D12 -0.84726 0.00000 0.00005 0.00005 0.00010 -0.84716 D13 1.32237 0.00000 0.00004 0.00003 0.00007 1.32244 D14 1.25980 0.00000 0.00005 0.00006 0.00011 1.25991 D15 -3.01687 0.00000 0.00006 0.00005 0.00011 -3.01676 D16 -0.84724 0.00000 0.00005 0.00004 0.00008 -0.84716 D17 -0.74672 0.00000 0.00005 0.00007 0.00011 -0.74661 D18 1.25979 0.00000 0.00006 0.00006 0.00012 1.25991 D19 -2.85377 0.00000 0.00005 0.00005 0.00009 -2.85368 D20 3.09331 0.00000 0.00003 0.00001 0.00004 3.09335 D21 -0.02773 0.00000 -0.00006 0.00005 -0.00002 -0.02775 D22 0.98013 0.00000 0.00002 -0.00001 0.00001 0.98014 D23 -2.14091 0.00000 -0.00007 0.00002 -0.00005 -2.14096 D24 -1.01822 0.00000 0.00003 0.00000 0.00003 -1.01819 D25 2.14393 0.00000 -0.00007 0.00004 -0.00003 2.14390 D26 3.11866 0.00000 -0.00001 -0.00002 -0.00003 3.11863 D27 -0.04072 0.00000 0.00003 -0.00005 -0.00002 -0.04074 D28 -0.00149 0.00000 -0.00010 0.00002 -0.00009 -0.00157 D29 3.12232 0.00000 -0.00007 -0.00001 -0.00008 3.12224 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-1.956871D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0736 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0719 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3158 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0771 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5148 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5393 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0865 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5148 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0771 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2536 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1738 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.5653 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8817 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1141 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9942 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.1715 -DE/DX = 0.0 ! ! A8 A(4,6,8) 107.327 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.4129 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0245 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4011 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.9896 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.9889 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.401 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.411 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0244 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.3285 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1731 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.9946 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1133 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8821 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.1733 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.5647 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2547 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0866 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 178.6865 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 178.8943 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -2.3326 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.8511 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.6535 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -1.5763 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -58.3247 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 56.1707 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 177.2479 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -163.5088 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -48.5441 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 75.7664 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 72.1813 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -172.8541 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -48.5435 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -42.7841 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 72.1806 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -163.5089 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 177.2334 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -1.589 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.1573 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.665 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -58.3394 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.8382 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 178.6861 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -2.3328 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.0852 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 178.8959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009187 -1.804485 -2.799557 2 1 0 -1.588118 -2.764569 -3.030807 3 1 0 -1.496536 -1.228859 -2.054636 4 6 0 -3.083740 -1.364966 -3.418865 5 1 0 -3.541418 -1.985808 -4.170751 6 6 0 -3.803065 -0.053119 -3.181767 7 1 0 -3.845371 0.504101 -4.113562 8 1 0 -4.833455 -0.290180 -2.926648 9 6 0 -3.233993 0.848999 -2.071900 10 1 0 -3.992553 1.585048 -1.815355 11 1 0 -3.073071 0.258694 -1.174035 12 6 0 -1.964616 1.606120 -2.403657 13 1 0 -1.626824 2.260571 -1.617630 14 6 0 -1.279853 1.554718 -3.526067 15 1 0 -0.398759 2.151592 -3.667320 16 1 0 -1.552643 0.912020 -4.339451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073563 0.000000 3 H 1.071944 1.822005 0.000000 4 C 1.315820 2.084793 2.097346 0.000000 5 H 2.064166 2.391928 3.038495 1.077148 0.000000 6 C 2.536014 3.504389 2.823626 1.514790 2.186741 7 H 3.229202 4.117251 3.572023 2.134502 2.509044 8 H 3.207142 4.082360 3.574431 2.111622 2.468260 9 C 3.011745 4.084884 2.708606 2.595868 3.540595 10 H 4.048620 5.116424 3.769009 3.478472 4.301444 11 H 2.833880 3.846142 2.339602 2.770495 3.773253 12 C 3.433795 4.431477 2.894481 3.333232 4.302426 13 H 4.250628 5.220211 3.519102 4.302507 5.311858 14 C 3.513401 4.358503 3.156004 3.433664 4.250366 15 H 4.358559 5.097878 3.902988 4.431369 5.219945 16 H 3.155805 3.902706 3.131596 2.894201 3.518678 6 7 8 9 10 6 C 0.000000 7 H 1.086521 0.000000 8 H 1.087652 1.736652 0.000000 9 C 1.539306 2.158963 2.141636 0.000000 10 H 2.141629 2.543986 2.336358 1.087657 0.000000 11 H 2.158959 3.049179 2.543986 1.086516 1.736650 12 C 2.595847 2.770462 3.478464 1.514798 2.111651 13 H 3.540581 3.773171 4.301436 2.186754 2.468218 14 C 3.011691 2.833871 4.048585 2.536001 3.207210 15 H 4.084827 3.846101 5.116383 3.504378 4.082413 16 H 2.708529 2.339663 3.768956 2.823596 3.574519 11 12 13 14 15 11 H 0.000000 12 C 2.134526 0.000000 13 H 2.509168 1.077148 0.000000 14 C 3.229143 1.315807 2.064158 0.000000 15 H 4.117217 2.084776 2.391913 1.073563 0.000000 16 H 3.571889 2.097330 3.038486 1.071945 1.822017 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 1.660636 -0.995974 -0.573171 2 1 0 2.472229 -1.697100 -0.620874 3 1 0 0.879411 -1.125079 -1.295724 4 6 0 1.631609 -0.048757 0.339692 5 1 0 2.440198 0.015737 1.048403 6 6 0 0.574167 1.022009 0.512508 7 1 0 0.162346 0.958135 1.515928 8 1 0 1.076033 1.985219 0.454686 9 6 0 -0.574240 1.022010 -0.512491 10 1 0 -1.076097 1.985229 -0.454656 11 1 0 -0.162418 0.958151 -1.515907 12 6 0 -1.631663 -0.048779 -0.339637 13 1 0 -2.440396 0.015831 -1.048174 14 6 0 -1.660517 -0.996108 0.573097 15 1 0 -2.472108 -1.697233 0.620853 16 1 0 -0.879150 -1.125303 1.295482 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943333 2.5965467 2.1657287 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17059 -11.17048 -11.16870 -11.16845 -11.15249 Alpha occ. eigenvalues -- -11.15248 -1.09940 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65808 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54560 -0.53765 -0.49747 -0.47442 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19446 0.19972 0.26775 0.29715 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36163 0.36919 0.38836 Alpha virt. eigenvalues -- 0.39062 0.39235 0.40768 0.51504 0.52366 Alpha virt. eigenvalues -- 0.58873 0.64709 0.85309 0.90945 0.91949 Alpha virt. eigenvalues -- 0.94941 0.99227 1.03980 1.05956 1.07816 Alpha virt. eigenvalues -- 1.09172 1.09406 1.11296 1.11755 1.15049 Alpha virt. eigenvalues -- 1.19445 1.21598 1.33702 1.33740 1.36437 Alpha virt. eigenvalues -- 1.37470 1.38144 1.40895 1.42918 1.43968 Alpha virt. eigenvalues -- 1.44884 1.48461 1.51475 1.63183 1.65933 Alpha virt. eigenvalues -- 1.70903 1.78137 1.99486 2.04427 2.26754 Alpha virt. eigenvalues -- 2.65526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202847 0.397005 0.396640 0.548284 -0.044976 -0.069813 2 H 0.397005 0.468724 -0.021470 -0.052359 -0.002728 0.002537 3 H 0.396640 -0.021470 0.455061 -0.049625 0.002265 -0.002900 4 C 0.548284 -0.052359 -0.049625 5.255892 0.403813 0.268251 5 H -0.044976 -0.002728 0.002265 0.403813 0.465896 -0.042427 6 C -0.069813 0.002537 -0.002900 0.268251 -0.042427 5.429644 7 H 0.000875 -0.000053 0.000042 -0.048611 -0.000361 0.382914 8 H 0.001055 -0.000058 0.000025 -0.050674 -0.000821 0.390266 9 C -0.003160 0.000014 -0.001316 -0.072130 0.002273 0.257382 10 H -0.000034 0.000000 0.000093 0.003273 -0.000028 -0.041964 11 H 0.002150 -0.000044 0.000037 -0.002278 0.000023 -0.042173 12 C -0.001532 0.000007 0.001306 0.003949 -0.000068 -0.072134 13 H 0.000024 0.000000 0.000027 -0.000068 0.000000 0.002273 14 C -0.002599 0.000034 0.001270 -0.001533 0.000024 -0.003162 15 H 0.000034 0.000000 0.000010 0.000007 0.000000 0.000014 16 H 0.001270 0.000010 0.000022 0.001306 0.000027 -0.001318 7 8 9 10 11 12 1 C 0.000875 0.001055 -0.003160 -0.000034 0.002150 -0.001532 2 H -0.000053 -0.000058 0.000014 0.000000 -0.000044 0.000007 3 H 0.000042 0.000025 -0.001316 0.000093 0.000037 0.001306 4 C -0.048611 -0.050674 -0.072130 0.003273 -0.002278 0.003949 5 H -0.000361 -0.000821 0.002273 -0.000028 0.000023 -0.000068 6 C 0.382914 0.390266 0.257382 -0.041964 -0.042173 -0.072134 7 H 0.509664 -0.028476 -0.042173 -0.001063 0.003378 -0.002277 8 H -0.028476 0.506699 -0.041963 -0.003292 -0.001063 0.003273 9 C -0.042173 -0.041963 5.429625 0.390267 0.382911 0.268260 10 H -0.001063 -0.003292 0.390267 0.506702 -0.028477 -0.050670 11 H 0.003378 -0.001063 0.382911 -0.028477 0.509663 -0.048608 12 C -0.002277 0.003273 0.268260 -0.050670 -0.048608 5.255883 13 H 0.000023 -0.000028 -0.042425 -0.000822 -0.000360 0.403814 14 C 0.002151 -0.000034 -0.069816 0.001056 0.000875 0.548281 15 H -0.000044 0.000000 0.002538 -0.000058 -0.000053 -0.052361 16 H 0.000036 0.000093 -0.002900 0.000025 0.000042 -0.049626 13 14 15 16 1 C 0.000024 -0.002599 0.000034 0.001270 2 H 0.000000 0.000034 0.000000 0.000010 3 H 0.000027 0.001270 0.000010 0.000022 4 C -0.000068 -0.001533 0.000007 0.001306 5 H 0.000000 0.000024 0.000000 0.000027 6 C 0.002273 -0.003162 0.000014 -0.001318 7 H 0.000023 0.002151 -0.000044 0.000036 8 H -0.000028 -0.000034 0.000000 0.000093 9 C -0.042425 -0.069816 0.002538 -0.002900 10 H -0.000822 0.001056 -0.000058 0.000025 11 H -0.000360 0.000875 -0.000053 0.000042 12 C 0.403814 0.548281 -0.052361 -0.049626 13 H 0.465896 -0.044977 -0.002728 0.002265 14 C -0.044977 5.202856 0.397006 0.396640 15 H -0.002728 0.397006 0.468724 -0.021468 16 H 0.002265 0.396640 -0.021468 0.455054 Mulliken charges: 1 1 C -0.428070 2 H 0.208379 3 H 0.218515 4 C -0.207497 5 H 0.217089 6 C -0.457392 7 H 0.223976 8 H 0.224998 9 C -0.457387 10 H 0.224992 11 H 0.223978 12 C -0.207496 13 H 0.217087 14 C -0.428072 15 H 0.208379 16 H 0.218521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001176 4 C 0.009592 6 C -0.008418 9 C -0.008417 12 C 0.009591 14 C -0.001172 Electronic spatial extent (au): = 654.9721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4556 Z= 0.0000 Tot= 0.4556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6953 YY= -38.4498 ZZ= -38.4979 XY= -0.0004 XZ= 2.1558 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1477 YY= 0.0978 ZZ= 0.0498 XY= -0.0004 XZ= 2.1558 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0022 YYY= 2.3606 ZZZ= -0.0002 XYY= -0.0002 XXY= -4.9998 XXZ= 0.0001 XZZ= 0.0013 YZZ= -0.5493 YYZ= 0.0004 XYZ= 3.3113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6849 YYYY= -243.2210 ZZZZ= -130.5615 XXXY= -0.0032 XXXZ= 19.6769 YYYX= 0.0004 YYYZ= -0.0010 ZZZX= 5.0552 ZZZY= 0.0005 XXYY= -117.4513 XXZZ= -111.0430 YYZZ= -63.4232 XXYZ= -0.0001 YYXZ= -4.3246 ZZXY= -0.0011 N-N= 2.237678894908D+02 E-N=-9.857936901932D+02 KE= 2.312701753271D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RHF|3-21G|C6H10|JP1713|17-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-2.0091873192,-1.8044848103,-2.7995571772|H,-1.5881 181,-2.764569182,-3.030807085|H,-1.4965361467,-1.2288593234,-2.0546362 872|C,-3.0837396902,-1.3649659241,-3.4188646019|H,-3.5414175662,-1.985 8079239,-4.1707509762|C,-3.8030654313,-0.0531187169,-3.1817665313|H,-3 .8453705491,0.5041008852,-4.1135624597|H,-4.8334554843,-0.2901803302,- 2.9266481392|C,-3.2339928235,0.8489987079,-2.0719002155|H,-3.992552799 6,1.5850477144,-1.8153551433|H,-3.0730714669,0.2586937719,-1.174035172 7|C,-1.964615805,1.6061196778,-2.403656569|H,-1.626823771,2.2605714032 ,-1.6176302298|C,-1.279853217,1.5547176923,-3.5260670568|H,-0.39875906 18,2.1515917332,-3.6673198556|H,-1.5526430082,0.9120203649,-4.33945066 98||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6877162|RMSD=2.010e-009 |RMSF=4.094e-006|Dipole=-0.1664709,0.0464357,0.0475962|Quadrupole=0.26 66594,-0.6475142,0.3808547,0.2021267,0.4812733,1.4100097|PG=C01 [X(C6H 10)]||@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 17 13:32:25 2016.