Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3720. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\da1111\bgauchev2.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.39647 1.93056 -0.22548 H 0.94498 1.10109 0.16953 H 0.90471 2.69497 -0.77527 C -0.94194 2.01295 -0.02943 C -1.6601 2.03147 -1.39159 H -1.16937 2.91104 0.50593 H -2.71684 2.09653 -1.2368 H -1.43266 1.13338 -1.92695 C -1.18468 3.24895 -2.20604 H -1.68366 3.26182 -3.15248 H -1.41211 4.14705 -1.67068 C 0.33624 3.15532 -2.42882 C 0.89216 3.69096 -3.54265 H 0.95406 2.66736 -1.70419 H 1.94891 3.62591 -3.69744 H 0.27435 4.17892 -4.26729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.54 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,9) 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) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,5,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,9) 109.4712 estimate D2E/DX2 ! ! A13 A(5,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(5,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(5,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 120.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D5 D(1,4,5,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,5,8) 60.0 estimate D2E/DX2 ! ! D7 D(1,4,5,9) -60.0 estimate D2E/DX2 ! ! D8 D(6,4,5,7) -60.0 estimate D2E/DX2 ! ! D9 D(6,4,5,8) 180.0 estimate D2E/DX2 ! ! D10 D(6,4,5,9) 60.0 estimate D2E/DX2 ! ! D11 D(4,5,9,10) -180.0 estimate D2E/DX2 ! ! D12 D(4,5,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,5,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,5,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,5,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,5,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,5,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,5,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,5,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(5,9,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(5,9,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 179.9999 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9999 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 0.396474 1.930556 -0.225476 2 1 0 0.944984 1.101093 0.169527 3 1 0 0.904709 2.694967 -0.775271 4 6 0 -0.941936 2.012949 -0.029426 5 6 0 -1.660099 2.031474 -1.391593 6 1 0 -1.169372 2.911042 0.505927 7 1 0 -2.716843 2.096527 -1.236801 8 1 0 -1.432663 1.133381 -1.926945 9 6 0 -1.184678 3.248953 -2.206037 10 1 0 -1.683661 3.261824 -3.152478 11 1 0 -1.412114 4.147045 -1.670685 12 6 0 0.336243 3.155325 -2.428822 13 6 0 0.892163 3.690959 -3.542651 14 1 0 0.954060 2.667360 -1.704188 15 1 0 1.948907 3.625907 -3.697442 16 1 0 0.274347 4.178922 -4.267285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 C 2.366327 3.176344 2.719984 1.540000 0.000000 6 H 1.987002 2.803494 2.447441 1.070000 2.148263 7 H 3.277662 4.046927 3.699564 2.148263 1.070000 8 H 2.622257 3.170086 3.037797 2.148263 1.070000 9 C 2.856717 3.846046 2.592205 2.514809 1.540000 10 H 3.829697 4.755444 3.559789 3.444314 2.148263 11 H 3.205065 4.268503 2.877145 2.732978 2.148263 12 C 2.521590 3.367766 1.808124 2.948875 2.514809 13 C 3.787925 4.526640 2.941182 4.303765 3.727598 14 H 1.743666 2.442148 0.930637 2.613022 2.708485 15 H 4.163990 4.726098 3.239766 4.940947 4.569911 16 H 4.626693 5.441332 3.846251 4.912254 4.077159 6 7 8 9 10 6 H 0.000000 7 H 2.468846 0.000000 8 H 3.024610 1.747303 0.000000 9 C 2.732978 2.148263 2.148263 0.000000 10 H 3.710993 2.468846 2.468846 1.070000 0.000000 11 H 2.514809 2.468846 3.024610 1.070000 1.747303 12 C 3.307461 3.444314 2.732978 1.540000 2.148263 13 C 4.609683 4.569911 3.815302 2.509019 2.640315 14 H 3.074565 3.744306 2.845902 2.272510 3.067328 15 H 5.282330 5.492084 4.558768 3.490808 3.691219 16 H 5.145425 4.739981 4.203141 2.691159 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.003658 1.355200 0.000000 14 H 2.790944 1.070000 2.105120 0.000000 15 H 3.959266 2.105120 1.070000 2.425200 0.000000 16 H 3.096368 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221886 1.320797 -0.024480 2 1 0 1.703975 2.091663 -0.588622 3 1 0 0.239574 1.480216 0.368647 4 6 0 1.855440 0.142551 0.192116 5 6 0 1.023426 -1.005693 -0.408624 6 1 0 1.969891 -0.012663 1.244594 7 1 0 1.523649 -1.935978 -0.237609 8 1 0 0.908975 -0.850478 -1.461101 9 6 0 -0.363811 -1.038414 0.259285 10 1 0 -0.941899 -1.836219 -0.158112 11 1 0 -0.249360 -1.193628 1.311763 12 6 0 -1.083759 0.300502 0.013152 13 6 0 -2.436239 0.338479 -0.063799 14 1 0 -0.516129 1.200802 -0.097105 15 1 0 -2.936463 1.268765 -0.234812 16 1 0 -3.003869 -0.561821 0.046456 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5248606 2.5634838 1.9754400 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 226.9422984156 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= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723857. 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) = -231.399481267 A.U. after 16 cycles NFock= 16 Conv=0.26D-08 -V/T= 1.9988 ********************************************************************** 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 -- -11.18756 -11.18384 -11.18009 -11.17458 -11.17294 Alpha occ. eigenvalues -- -11.13662 -1.12805 -1.04295 -0.99377 -0.88706 Alpha occ. eigenvalues -- -0.81573 -0.75201 -0.68636 -0.63529 -0.60921 Alpha occ. eigenvalues -- -0.59625 -0.54457 -0.51535 -0.49549 -0.49348 Alpha occ. eigenvalues -- -0.46362 -0.36441 -0.24558 Alpha virt. eigenvalues -- 0.05585 0.16211 0.27982 0.29225 0.31388 Alpha virt. eigenvalues -- 0.32846 0.33807 0.35764 0.36537 0.37364 Alpha virt. eigenvalues -- 0.38537 0.43229 0.46193 0.49162 0.50845 Alpha virt. eigenvalues -- 0.57039 0.59280 0.88662 0.90833 0.93420 Alpha virt. eigenvalues -- 0.96023 0.98562 1.00436 1.03783 1.04048 Alpha virt. eigenvalues -- 1.07164 1.07618 1.09671 1.12436 1.14460 Alpha virt. eigenvalues -- 1.18209 1.21800 1.24864 1.30317 1.32736 Alpha virt. eigenvalues -- 1.35671 1.36108 1.38991 1.39758 1.43893 Alpha virt. eigenvalues -- 1.44181 1.49494 1.53733 1.65977 1.69103 Alpha virt. eigenvalues -- 1.72777 1.91222 2.04451 2.08939 2.45160 Alpha virt. eigenvalues -- 2.56727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.683582 0.378361 0.313465 0.367577 -0.132259 -0.093936 2 H 0.378361 0.475369 -0.051741 -0.060439 -0.001900 0.005672 3 H 0.313465 -0.051741 0.780156 -0.102720 0.019601 -0.013143 4 C 0.367577 -0.060439 -0.102720 5.630917 0.284762 0.397962 5 C -0.132259 -0.001900 0.019601 0.284762 5.516308 -0.066154 6 H -0.093936 0.005672 -0.013143 0.397962 -0.066154 0.576988 7 H 0.007814 0.000084 -0.000940 -0.037576 0.370769 0.000830 8 H 0.005408 0.000834 -0.001730 -0.043813 0.366174 0.004350 9 C -0.027513 -0.000491 0.018625 -0.130297 0.263705 -0.008421 10 H 0.000866 0.000010 -0.000583 0.004215 -0.031984 0.000173 11 H 0.000557 0.000006 -0.001037 0.001637 -0.046648 0.003712 12 C -0.081145 0.001777 -0.089219 0.009202 -0.097279 0.001612 13 C 0.002282 -0.000016 0.003198 0.000562 0.002474 0.000006 14 H -0.061308 0.003805 -0.087124 0.007550 -0.009063 0.001377 15 H 0.000083 0.000001 -0.000050 0.000003 -0.000069 0.000000 16 H -0.000058 0.000000 -0.000146 -0.000007 0.000002 0.000001 7 8 9 10 11 12 1 C 0.007814 0.005408 -0.027513 0.000866 0.000557 -0.081145 2 H 0.000084 0.000834 -0.000491 0.000010 0.000006 0.001777 3 H -0.000940 -0.001730 0.018625 -0.000583 -0.001037 -0.089219 4 C -0.037576 -0.043813 -0.130297 0.004215 0.001637 0.009202 5 C 0.370769 0.366174 0.263705 -0.031984 -0.046648 -0.097279 6 H 0.000830 0.004350 -0.008421 0.000173 0.003712 0.001612 7 H 0.507869 -0.014441 -0.061596 0.000791 -0.000824 0.004447 8 H -0.014441 0.507558 -0.059161 0.000051 0.003493 0.001173 9 C -0.061596 -0.059161 5.586112 0.377914 0.377179 0.240774 10 H 0.000791 0.000051 0.377914 0.463727 -0.020195 -0.039579 11 H -0.000824 0.003493 0.377179 -0.020195 0.490636 -0.048480 12 C 0.004447 0.001173 0.240774 -0.039579 -0.048480 5.446681 13 C -0.000045 0.000132 -0.074841 -0.000437 -0.001186 0.544189 14 H 0.000152 0.001315 -0.046067 0.001842 0.001890 0.441681 15 H 0.000000 -0.000003 0.002419 0.000069 -0.000061 -0.053897 16 H 0.000000 0.000009 -0.001808 0.000863 0.000275 -0.056718 13 14 15 16 1 C 0.002282 -0.061308 0.000083 -0.000058 2 H -0.000016 0.003805 0.000001 0.000000 3 H 0.003198 -0.087124 -0.000050 -0.000146 4 C 0.000562 0.007550 0.000003 -0.000007 5 C 0.002474 -0.009063 -0.000069 0.000002 6 H 0.000006 0.001377 0.000000 0.000001 7 H -0.000045 0.000152 0.000000 0.000000 8 H 0.000132 0.001315 -0.000003 0.000009 9 C -0.074841 -0.046067 0.002419 -0.001808 10 H -0.000437 0.001842 0.000069 0.000863 11 H -0.001186 0.001890 -0.000061 0.000275 12 C 0.544189 0.441681 -0.053897 -0.056718 13 C 5.179972 -0.040914 0.397350 0.401309 14 H -0.040914 0.568572 -0.000681 0.002447 15 H 0.397350 -0.000681 0.457419 -0.018360 16 H 0.401309 0.002447 -0.018360 0.458608 Mulliken charges: 1 1 C -0.363777 2 H 0.248669 3 H 0.213389 4 C -0.329533 5 C -0.438440 6 H 0.188972 7 H 0.222666 8 H 0.228652 9 C -0.456533 10 H 0.242259 11 H 0.239044 12 C -0.225218 13 C -0.414036 14 H 0.214526 15 H 0.215777 16 H 0.213585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098281 4 C -0.140561 5 C 0.012878 9 C 0.024769 12 C -0.010692 13 C 0.015325 Electronic spatial extent (au): = 659.1753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7284 Y= 0.1568 Z= 0.0588 Tot= 1.7365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5315 YY= -35.9758 ZZ= -41.2307 XY= 0.6539 XZ= 0.3909 YZ= -1.1165 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2855 YY= 4.2702 ZZ= -0.9847 XY= 0.6539 XZ= 0.3909 YZ= -1.1165 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.9406 YYY= 1.3502 ZZZ= 0.5566 XYY= -1.0938 XXY= -0.0399 XXZ= 0.3669 XZZ= 2.7016 YZZ= -1.8902 YYZ= -2.2422 XYZ= -0.7829 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -615.9712 YYYY= -239.0412 ZZZZ= -75.2696 XXXY= -1.0162 XXXZ= 5.6248 YYYX= 3.0958 YYYZ= -5.7462 ZZZX= -0.3638 ZZZY= -1.6484 XXYY= -125.9139 XXZZ= -119.4385 YYZZ= -56.7730 XXYZ= -5.2138 YYXZ= -1.2380 ZZXY= 1.0139 N-N= 2.269422984156D+02 E-N=-9.917617829929D+02 KE= 2.316878687475D+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 0.028512532 -0.038507991 0.066888617 2 1 0.008576904 -0.027205784 -0.045148681 3 1 0.023715947 0.025436597 0.142469818 4 6 -0.016876301 0.025690490 -0.007636066 5 6 -0.037274518 -0.036101040 0.014784155 6 1 -0.006711438 0.033476020 -0.016802668 7 1 -0.011814782 -0.001369160 -0.003479358 8 1 -0.000310553 -0.007929093 -0.008762333 9 6 0.031872460 -0.015068140 0.019601254 10 1 -0.004054087 -0.000019046 -0.008461237 11 1 -0.003858433 0.008891325 0.005209261 12 6 -0.000170108 0.039017288 -0.099745124 13 6 -0.015411158 -0.022668950 0.044612856 14 1 -0.001315354 0.011228328 -0.094177245 15 1 0.001675225 0.002311596 -0.005057774 16 1 0.003443666 0.002817561 -0.004295474 ------------------------------------------------------------------- Cartesian Forces: Max 0.142469818 RMS 0.035911747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.472749488 RMS 0.101764617 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.03685 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.11639 0.12376 0.12376 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.23467 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-7.48383575D-01 EMin= 2.36824099D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.25581328 RMS(Int)= 0.01627720 Iteration 2 RMS(Cart)= 0.06024148 RMS(Int)= 0.00101384 Iteration 3 RMS(Cart)= 0.00160291 RMS(Int)= 0.00075322 Iteration 4 RMS(Cart)= 0.00000228 RMS(Int)= 0.00075322 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00882 0.00000 0.00300 0.00300 2.02500 R2 2.02201 -0.04377 0.00000 -0.01487 -0.01487 2.00714 R3 2.56096 0.03875 0.00000 0.01146 0.01146 2.57241 R4 2.91018 0.14076 0.00000 0.05186 0.05186 2.96204 R5 2.02201 0.02112 0.00000 0.00718 0.00718 2.02918 R6 2.02201 0.01108 0.00000 0.00377 0.00377 2.02577 R7 2.02201 0.01097 0.00000 0.00373 0.00373 2.02574 R8 2.91018 0.09998 0.00000 0.03684 0.03684 2.94701 R9 2.02201 0.00937 0.00000 0.00319 0.00319 2.02519 R10 2.02201 0.01089 0.00000 0.00370 0.00370 2.02571 R11 2.91018 0.00933 0.00000 0.00344 0.00344 2.91362 R12 2.56096 -0.04013 0.00000 -0.01187 -0.01187 2.54909 R13 2.02201 -0.06966 0.00000 -0.02367 -0.02367 1.99834 R14 2.02201 0.00225 0.00000 0.00076 0.00076 2.02277 R15 2.02201 0.00221 0.00000 0.00075 0.00075 2.02276 A1 2.09440 -0.02755 0.00000 -0.01155 -0.01175 2.08265 A2 2.09440 0.00105 0.00000 0.00044 0.00024 2.09464 A3 2.09440 0.02650 0.00000 0.01111 0.01091 2.10531 A4 1.91063 0.47275 0.00000 0.18430 0.18357 2.09421 A5 1.91063 -0.13999 0.00000 -0.05219 -0.05407 1.85656 A6 1.91063 -0.07549 0.00000 -0.02497 -0.02524 1.88540 A7 1.91063 -0.16702 0.00000 -0.06916 -0.06794 1.84270 A8 1.91063 -0.04709 0.00000 -0.01363 -0.01474 1.89589 A9 1.91063 0.36789 0.00000 0.14575 0.14619 2.05683 A10 1.91063 0.04706 0.00000 0.01499 0.01302 1.92365 A11 1.91063 -0.10342 0.00000 -0.04165 -0.03987 1.87076 A12 1.91063 -0.09742 0.00000 -0.03630 -0.03824 1.87239 A13 1.91063 -0.06442 0.00000 -0.02579 -0.02461 1.88603 A14 1.91063 -0.07900 0.00000 -0.02974 -0.03104 1.87959 A15 1.91063 0.26616 0.00000 0.10542 0.10563 2.01626 A16 1.91063 0.03509 0.00000 0.01134 0.01039 1.92102 A17 1.91063 -0.14046 0.00000 -0.05889 -0.05827 1.85237 A18 1.91063 -0.01736 0.00000 -0.00234 -0.00288 1.90775 A19 2.09440 -0.02410 0.00000 -0.00948 -0.00948 2.08491 A20 2.09440 0.06630 0.00000 0.02748 0.02747 2.12187 A21 2.09440 -0.04220 0.00000 -0.01800 -0.01801 2.07639 A22 2.09440 0.00336 0.00000 0.00141 0.00141 2.09580 A23 2.09440 0.00410 0.00000 0.00172 0.00172 2.09612 A24 2.09440 -0.00746 0.00000 -0.00313 -0.00313 2.09127 D1 -2.09440 0.10008 0.00000 0.04698 0.04639 -2.04801 D2 2.09440 -0.01123 0.00000 -0.00334 -0.00274 2.09166 D3 1.04720 0.17595 0.00000 0.08425 0.08365 1.13085 D4 -1.04720 0.06464 0.00000 0.03393 0.03452 -1.01267 D5 3.14159 -0.05862 0.00000 -0.02594 -0.02550 3.11610 D6 1.04720 0.01486 0.00000 0.00639 0.00591 1.05310 D7 -1.04720 -0.06227 0.00000 -0.03006 -0.03215 -1.07935 D8 -1.04720 0.01320 0.00000 0.00771 0.00957 -1.03762 D9 3.14159 0.08668 0.00000 0.04004 0.04098 -3.10062 D10 1.04720 0.00955 0.00000 0.00359 0.00292 1.05012 D11 -3.14159 0.09556 0.00000 0.04631 0.04620 -3.09539 D12 -1.04720 0.05071 0.00000 0.02620 0.02649 -1.02070 D13 1.04720 0.14406 0.00000 0.06968 0.06962 1.11682 D14 -1.04720 0.05297 0.00000 0.02536 0.02478 -1.02242 D15 1.04720 0.00811 0.00000 0.00524 0.00507 1.05227 D16 3.14159 0.10146 0.00000 0.04872 0.04820 -3.09339 D17 1.04720 -0.01239 0.00000 -0.00402 -0.00380 1.04340 D18 3.14159 -0.05725 0.00000 -0.02414 -0.02351 3.11809 D19 -1.04720 0.03611 0.00000 0.01934 0.01962 -1.02757 D20 2.61799 -0.01459 0.00000 -0.00757 -0.00865 2.60934 D21 -0.52360 -0.00223 0.00000 -0.00138 -0.00240 -0.52600 D22 0.52360 -0.01266 0.00000 -0.00447 -0.00376 0.51984 D23 -2.61799 -0.00031 0.00000 0.00172 0.00249 -2.61551 D24 -1.57080 0.04101 0.00000 0.01914 0.01942 -1.55138 D25 1.57080 0.05337 0.00000 0.02532 0.02567 1.59647 D26 3.14159 0.00636 0.00000 0.00318 0.00313 -3.13846 D27 0.00000 0.00689 0.00000 0.00344 0.00339 0.00339 D28 0.00000 -0.00599 0.00000 -0.00300 -0.00295 -0.00295 D29 3.14159 -0.00546 0.00000 -0.00274 -0.00269 3.13890 Item Value Threshold Converged? Maximum Force 0.472749 0.000450 NO RMS Force 0.101765 0.000300 NO Maximum Displacement 1.299312 0.001800 NO RMS Displacement 0.309063 0.001200 NO Predicted change in Energy=-2.740780D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351945 1.732736 0.195346 2 1 0 0.712260 0.830200 0.646895 3 1 0 1.045535 2.485687 -0.087705 4 6 0 -0.985496 1.923931 0.028813 5 6 0 -1.582410 2.070595 -1.413081 6 1 0 -1.236257 2.808333 0.583783 7 1 0 -2.639742 2.183136 -1.276883 8 1 0 -1.373037 1.174618 -1.963095 9 6 0 -1.099407 3.271577 -2.282775 10 1 0 -1.636321 3.247538 -3.209951 11 1 0 -1.327366 4.172812 -1.749010 12 6 0 0.397046 3.263607 -2.653951 13 6 0 0.794855 3.818101 -3.817509 14 1 0 1.122490 2.827845 -2.019840 15 1 0 1.830911 3.815554 -4.086481 16 1 0 0.075519 4.262013 -4.474202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071586 0.000000 3 H 1.062130 1.841561 0.000000 4 C 1.361263 2.112025 2.110506 0.000000 5 C 2.538289 3.323792 2.972376 1.567442 0.000000 6 H 1.957084 2.777357 2.400327 1.073797 2.156744 7 H 3.364597 4.094787 3.884193 2.123337 1.071993 8 H 2.818851 3.358443 3.329487 2.163181 1.071973 9 C 3.258149 4.222017 3.168080 2.678164 1.559492 10 H 4.224200 5.121974 4.185832 3.558806 2.148684 11 H 3.543243 4.590587 3.352161 2.887039 2.144110 12 C 3.234824 4.112957 2.758861 3.302026 2.623219 13 C 4.543998 5.372642 3.968577 4.642383 3.806105 14 H 2.588445 3.357134 1.963706 3.075328 2.873685 15 H 4.985931 5.706888 4.286673 5.333482 4.673618 16 H 5.317737 6.197453 4.830903 5.183583 4.113575 6 7 8 9 10 6 H 0.000000 7 H 2.413032 0.000000 8 H 3.028914 1.758561 0.000000 9 C 2.906970 2.137558 2.138762 0.000000 10 H 3.839970 2.424161 2.433303 1.071686 0.000000 11 H 2.704075 2.429823 3.006174 1.071958 1.756683 12 C 3.654842 3.505112 2.823889 1.541819 2.108074 13 C 4.951406 4.574314 3.889294 2.498465 2.570075 14 H 3.513249 3.888705 2.993999 2.280978 3.033734 15 H 5.677444 5.526786 4.663538 3.483681 3.621139 16 H 5.423758 4.681583 4.235089 2.676522 2.357517 11 12 13 14 15 11 H 0.000000 12 C 2.149225 0.000000 13 C 2.984683 1.348920 0.000000 14 H 2.807860 1.057475 2.078357 0.000000 15 H 3.945392 2.100656 1.070404 2.397589 0.000000 16 H 3.066385 2.100836 1.070397 3.029337 1.852311 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 1.861626 1.219180 -0.018110 2 1 0 2.569712 1.749073 -0.623192 3 1 0 1.096899 1.760414 0.482268 4 6 0 1.973071 -0.128505 0.137972 5 6 0 0.832306 -1.073529 -0.374336 6 1 0 2.100786 -0.301855 1.189960 7 1 0 1.165849 -2.069610 -0.160469 8 1 0 0.724698 -0.938023 -1.432251 9 6 0 -0.583890 -0.915772 0.259318 10 1 0 -1.223803 -1.662093 -0.167328 11 1 0 -0.487775 -1.073661 1.315219 12 6 0 -1.277366 0.438046 0.007375 13 6 0 -2.623411 0.490927 -0.062989 14 1 0 -0.722543 1.329534 -0.117826 15 1 0 -3.115093 1.425030 -0.240371 16 1 0 -3.202742 -0.400889 0.058616 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7103147 2.0359171 1.6513749 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 216.9680312462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\da1111\bgauchev2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997836 0.005091 -0.002527 0.065511 Ang= 7.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723229. 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) = -231.497539630 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0010 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 0.007363474 -0.037698682 0.015021583 2 1 0.017583437 -0.021807113 -0.041238106 3 1 0.012515095 0.028147616 0.051634475 4 6 -0.004702158 0.045022920 -0.020233054 5 6 -0.025503482 -0.044569150 0.012193430 6 1 0.000828708 0.038451424 -0.020289647 7 1 -0.010255052 -0.002347927 -0.007959428 8 1 -0.003880914 -0.008638332 -0.005920520 9 6 0.032157865 -0.008290397 0.025079390 10 1 -0.010232180 -0.000507110 -0.003001481 11 1 -0.002539791 0.010068201 0.002036664 12 6 -0.012422100 0.023342243 -0.047016267 13 6 -0.007568387 -0.020877224 0.040845803 14 1 0.003639910 -0.004996583 0.008241269 15 1 0.000623069 0.003128785 -0.004439606 16 1 0.002392507 0.001571331 -0.004954505 ------------------------------------------------------------------- Cartesian Forces: Max 0.051634475 RMS 0.021618302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068055159 RMS 0.017402892 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= -9.81D-02 DEPred=-2.74D-01 R= 3.58D-01 Trust test= 3.58D-01 RLast= 3.41D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00247 0.01185 0.02678 Eigenvalues --- 0.02681 0.02681 0.02754 0.03053 0.03643 Eigenvalues --- 0.04009 0.05316 0.05392 0.09562 0.09910 Eigenvalues --- 0.12890 0.13061 0.13285 0.15986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16075 0.21988 0.22147 Eigenvalues --- 0.22691 0.28154 0.28514 0.28519 0.36973 Eigenvalues --- 0.37164 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53537 Eigenvalues --- 0.53926 2.40027 RFO step: Lambda=-1.88997354D-01 EMin= 2.36823064D-03 Quartic linear search produced a step of 0.69588. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.780 Iteration 1 RMS(Cart)= 0.13561418 RMS(Int)= 0.03624331 Iteration 2 RMS(Cart)= 0.06004685 RMS(Int)= 0.00466759 Iteration 3 RMS(Cart)= 0.00428335 RMS(Int)= 0.00170953 Iteration 4 RMS(Cart)= 0.00001034 RMS(Int)= 0.00170951 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00170951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02500 0.00690 0.00209 0.01353 0.01562 2.04062 R2 2.00714 0.01437 -0.01035 0.04492 0.03457 2.04171 R3 2.57241 0.04432 0.00797 0.06781 0.07578 2.64820 R4 2.96204 -0.00598 0.03609 -0.05076 -0.01467 2.94736 R5 2.02918 0.02099 0.00499 0.04270 0.04769 2.07687 R6 2.02577 0.00886 0.00262 0.01743 0.02005 2.04582 R7 2.02574 0.00950 0.00259 0.01894 0.02154 2.04727 R8 2.94701 -0.00484 0.02563 -0.03768 -0.01204 2.93497 R9 2.02519 0.00773 0.00222 0.01530 0.01752 2.04271 R10 2.02571 0.01002 0.00257 0.02016 0.02274 2.04844 R11 2.91362 -0.01119 0.00239 -0.03282 -0.03043 2.88319 R12 2.54909 -0.03512 -0.00826 -0.05107 -0.05933 2.48976 R13 1.99834 0.00950 -0.01647 0.04068 0.02421 2.02254 R14 2.02277 0.00171 0.00053 0.00334 0.00387 2.02664 R15 2.02276 0.00208 0.00052 0.00421 0.00473 2.02749 A1 2.08265 -0.01502 -0.00817 -0.05181 -0.06104 2.02161 A2 2.09464 0.01268 0.00017 0.04652 0.04565 2.14029 A3 2.10531 0.00211 0.00759 0.00344 0.00999 2.11530 A4 2.09421 0.06806 0.12774 0.11263 0.23508 2.32928 A5 1.85656 -0.02031 -0.03763 -0.01264 -0.05924 1.79732 A6 1.88540 -0.01235 -0.01756 0.00369 -0.01995 1.86545 A7 1.84270 0.01146 -0.04728 0.06219 0.01493 1.85762 A8 1.89589 0.01050 -0.01026 0.06248 0.05185 1.94774 A9 2.05683 -0.02744 0.10173 -0.15966 -0.05749 1.99934 A10 1.92365 -0.00682 0.00906 -0.04323 -0.03574 1.88791 A11 1.87076 0.00360 -0.02775 0.02149 -0.00522 1.86554 A12 1.87239 0.00855 -0.02661 0.05531 0.02810 1.90050 A13 1.88603 -0.00609 -0.01712 -0.01734 -0.03344 1.85259 A14 1.87959 0.00274 -0.02160 0.03538 0.01207 1.89166 A15 2.01626 0.00195 0.07351 -0.04614 0.02705 2.04331 A16 1.92102 -0.00132 0.00723 -0.02256 -0.01591 1.90511 A17 1.85237 0.00295 -0.04055 0.02929 -0.01045 1.84192 A18 1.90775 -0.00051 -0.00200 0.01947 0.01631 1.92406 A19 2.08491 0.01335 -0.00660 0.04726 0.04065 2.12556 A20 2.12187 -0.01065 0.01912 -0.04670 -0.02759 2.09428 A21 2.07639 -0.00269 -0.01253 -0.00057 -0.01311 2.06328 A22 2.09580 0.00335 0.00098 0.01192 0.01290 2.10870 A23 2.09612 0.00368 0.00120 0.01301 0.01421 2.11032 A24 2.09127 -0.00703 -0.00218 -0.02493 -0.02710 2.06416 D1 -2.04801 0.04908 0.03228 0.29574 0.32711 -1.72090 D2 2.09166 0.03458 -0.00191 0.22050 0.21961 2.31127 D3 1.13085 0.05689 0.05821 0.35496 0.41215 1.54300 D4 -1.01267 0.04239 0.02402 0.27972 0.30466 -0.70801 D5 3.11610 -0.00339 -0.01774 -0.02084 -0.03978 3.07632 D6 1.05310 -0.00676 0.00411 -0.03455 -0.03283 1.02028 D7 -1.07935 -0.00700 -0.02237 -0.04462 -0.07000 -1.14935 D8 -1.03762 0.00845 0.00666 0.04892 0.05877 -0.97885 D9 -3.10062 0.00509 0.02851 0.03520 0.06573 -3.03489 D10 1.05012 0.00484 0.00203 0.02513 0.02855 1.07867 D11 -3.09539 0.00353 0.03215 0.03597 0.06774 -3.02765 D12 -1.02070 0.00016 0.01844 0.01922 0.03754 -0.98316 D13 1.11682 0.00293 0.04845 0.04031 0.08869 1.20552 D14 -1.02242 0.00359 0.01724 0.03082 0.04778 -0.97464 D15 1.05227 0.00022 0.00353 0.01408 0.01759 1.06986 D16 -3.09339 0.00298 0.03354 0.03516 0.06874 -3.02465 D17 1.04340 0.00194 -0.00264 0.02020 0.01764 1.06104 D18 3.11809 -0.00144 -0.01636 0.00346 -0.01256 3.10553 D19 -1.02757 0.00133 0.01366 0.02454 0.03859 -0.98898 D20 2.60934 -0.00319 -0.00602 -0.01909 -0.02604 2.58330 D21 -0.52600 -0.00330 -0.00167 -0.01685 -0.01943 -0.54543 D22 0.51984 0.00120 -0.00262 0.00981 0.00767 0.52750 D23 -2.61551 0.00109 0.00173 0.01205 0.01428 -2.60123 D24 -1.55138 0.00138 0.01351 0.00997 0.02391 -1.52746 D25 1.59647 0.00127 0.01786 0.01221 0.03053 1.62699 D26 -3.13846 -0.00072 0.00218 -0.00289 -0.00073 -3.13919 D27 0.00339 -0.00057 0.00236 -0.00191 0.00044 0.00383 D28 -0.00295 -0.00065 -0.00205 -0.00524 -0.00728 -0.01024 D29 3.13890 -0.00050 -0.00187 -0.00426 -0.00612 3.13278 Item Value Threshold Converged? Maximum Force 0.068055 0.000450 NO RMS Force 0.017403 0.000300 NO Maximum Displacement 1.228167 0.001800 NO RMS Displacement 0.181973 0.001200 NO Predicted change in Energy=-2.050071D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379462 1.695011 0.399926 2 1 0 0.715999 0.718006 0.713427 3 1 0 1.073943 2.506601 0.562213 4 6 0 -0.923817 1.935017 -0.055800 5 6 0 -1.558359 2.057900 -1.475253 6 1 0 -1.220048 2.832570 0.505022 7 1 0 -2.623215 2.182516 -1.324975 8 1 0 -1.402641 1.159787 -2.060776 9 6 0 -1.072007 3.283671 -2.295696 10 1 0 -1.674700 3.303187 -3.192830 11 1 0 -1.265163 4.180243 -1.717870 12 6 0 0.375900 3.267253 -2.776431 13 6 0 0.738324 3.838667 -3.906918 14 1 0 1.126724 2.772195 -2.196182 15 1 0 1.760337 3.815887 -4.231145 16 1 0 0.019784 4.339772 -4.526359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079852 0.000000 3 H 1.080425 1.830318 0.000000 4 C 1.401365 2.182160 2.167877 0.000000 5 C 2.720871 3.429044 3.358812 1.559677 0.000000 6 H 1.965584 2.874559 2.317741 1.099034 2.153151 7 H 3.497001 4.177346 4.163591 2.135420 1.082604 8 H 3.085030 3.518523 3.850642 2.202313 1.083370 9 C 3.449200 4.339865 3.657401 2.618772 1.553120 10 H 4.440012 5.259035 4.721222 3.503808 2.124699 11 H 3.655986 4.671541 3.670323 2.814256 2.156193 12 C 3.544178 4.335140 3.494624 3.296354 2.626206 13 C 4.824204 5.575537 4.675486 4.606268 3.789311 14 H 2.908350 3.585277 2.771654 3.080069 2.870475 15 H 5.277475 5.927588 5.016138 5.308094 4.658240 16 H 5.602893 6.407594 5.510474 5.163248 4.123920 6 7 8 9 10 6 H 0.000000 7 H 2.395900 0.000000 8 H 3.068365 1.754189 0.000000 9 C 2.840675 2.135671 2.162265 0.000000 10 H 3.755303 2.375808 2.439206 1.080957 0.000000 11 H 2.599905 2.447363 3.042965 1.083990 1.764215 12 C 3.674770 3.504008 2.848997 1.525716 2.092759 13 C 4.930787 4.550737 3.894658 2.486232 2.572809 14 H 3.578756 3.894711 3.002646 2.259631 3.020470 15 H 5.681627 5.507200 4.665811 3.471511 3.624975 16 H 5.396632 4.678467 4.267867 2.698742 2.392506 11 12 13 14 15 11 H 0.000000 12 C 2.155734 0.000000 13 C 2.987066 1.317522 0.000000 14 H 2.816471 1.070284 2.053006 0.000000 15 H 3.950058 2.081792 1.072452 2.373148 0.000000 16 H 3.092595 2.083114 1.072900 3.018665 1.841503 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 2.140460 1.165905 -0.006490 2 1 0 2.791941 1.582459 -0.760237 3 1 0 1.776945 1.860075 0.737353 4 6 0 1.888991 -0.208668 0.099045 5 6 0 0.723222 -1.126067 -0.382573 6 1 0 2.025533 -0.402909 1.172126 7 1 0 1.004411 -2.139297 -0.125027 8 1 0 0.592828 -1.074358 -1.456824 9 6 0 -0.642160 -0.848503 0.303626 10 1 0 -1.313238 -1.624205 -0.037561 11 1 0 -0.510464 -0.938386 1.375825 12 6 0 -1.334301 0.468446 -0.034602 13 6 0 -2.647187 0.575652 -0.061069 14 1 0 -0.751010 1.334347 -0.270179 15 1 0 -3.117523 1.508613 -0.302981 16 1 0 -3.273570 -0.266928 0.159876 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5853049 1.9143049 1.5736918 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 214.1746352612 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= 9.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\da1111\bgauchev2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999545 0.011355 -0.002986 0.027768 Ang= 3.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722818. 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) = -231.570058099 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0025 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 -0.039772886 -0.031205854 -0.013580478 2 1 0.015599509 -0.004764703 -0.035578252 3 1 -0.017026200 0.004427711 0.037666091 4 6 0.056031485 0.066927785 0.011793319 5 6 -0.013974997 -0.047108323 0.014405216 6 1 0.000873104 0.014033095 -0.023845067 7 1 -0.002117083 -0.001567216 -0.003904987 8 1 -0.000320968 -0.000523666 -0.000435563 9 6 0.013228050 -0.001990453 0.008998852 10 1 -0.006893784 0.002718320 0.001549361 11 1 0.000367571 0.001418137 -0.000543968 12 6 -0.004606460 -0.001010728 -0.001794478 13 6 -0.000333235 -0.002633571 0.004324542 14 1 -0.002531592 -0.002100841 0.007137807 15 1 -0.000431563 0.002165997 -0.002537206 16 1 0.001909050 0.001214310 -0.003655190 ------------------------------------------------------------------- Cartesian Forces: Max 0.066927785 RMS 0.019165744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.039555169 RMS 0.011517668 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 DE= -7.25D-02 DEPred=-2.05D-02 R= 3.54D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-01 DXNew= 5.0454D-01 2.2378D+00 Trust test= 3.54D+00 RLast= 7.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00241 0.01195 0.02057 Eigenvalues --- 0.02681 0.02681 0.02733 0.02853 0.03615 Eigenvalues --- 0.03944 0.05333 0.05404 0.09463 0.09814 Eigenvalues --- 0.12978 0.13308 0.14329 0.15392 0.16000 Eigenvalues --- 0.16000 0.16051 0.16317 0.19509 0.22022 Eigenvalues --- 0.22279 0.27581 0.28486 0.28606 0.36631 Eigenvalues --- 0.37118 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37573 0.52573 Eigenvalues --- 0.60999 0.84744 RFO step: Lambda=-7.53929336D-02 EMin= 2.36822559D-03 Quartic linear search produced a step of 1.15649. Iteration 1 RMS(Cart)= 0.11128974 RMS(Int)= 0.10390982 Iteration 2 RMS(Cart)= 0.06645750 RMS(Int)= 0.05610703 Iteration 3 RMS(Cart)= 0.05483885 RMS(Int)= 0.01565727 Iteration 4 RMS(Cart)= 0.01796336 RMS(Int)= 0.00420009 Iteration 5 RMS(Cart)= 0.00067437 RMS(Int)= 0.00413843 Iteration 6 RMS(Cart)= 0.00000085 RMS(Int)= 0.00413843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04062 -0.00116 0.01806 -0.02042 -0.00235 2.03827 R2 2.04171 -0.00196 0.03998 -0.04123 -0.00125 2.04046 R3 2.64820 -0.03665 0.08764 -0.17790 -0.09026 2.55794 R4 2.94736 -0.01893 -0.01697 -0.06859 -0.08556 2.86180 R5 2.07687 -0.00094 0.05515 -0.05253 0.00262 2.07949 R6 2.04582 0.00136 0.02319 -0.01560 0.00759 2.05341 R7 2.04727 0.00062 0.02491 -0.01985 0.00505 2.05233 R8 2.93497 -0.00707 -0.01393 -0.01755 -0.03147 2.90350 R9 2.04271 0.00261 0.02026 -0.00834 0.01193 2.05464 R10 2.04844 0.00082 0.02630 -0.02035 0.00595 2.05439 R11 2.88319 -0.00676 -0.03519 0.00042 -0.03477 2.84842 R12 2.48976 0.00224 -0.06862 0.06821 -0.00041 2.48935 R13 2.02254 0.00307 0.02799 -0.01126 0.01673 2.03928 R14 2.02664 0.00031 0.00448 -0.00284 0.00164 2.02828 R15 2.02749 0.00140 0.00547 0.00035 0.00582 2.03331 A1 2.02161 -0.00098 -0.07059 0.05136 -0.02178 1.99983 A2 2.14029 0.00964 0.05280 0.01728 0.06759 2.20787 A3 2.11530 -0.00891 0.01155 -0.07037 -0.06132 2.05397 A4 2.32928 0.01473 0.27186 -0.11130 0.14422 2.47350 A5 1.79732 0.00334 -0.06851 0.12884 0.04050 1.83783 A6 1.86545 -0.00767 -0.02307 0.00753 -0.03607 1.82938 A7 1.85762 0.01010 0.01726 0.01369 0.02858 1.88620 A8 1.94774 0.00823 0.05996 0.00857 0.06971 2.01745 A9 1.99934 -0.02731 -0.06649 -0.05457 -0.11992 1.87941 A10 1.88791 -0.00451 -0.04134 0.00533 -0.03746 1.85045 A11 1.86554 0.00624 -0.00604 0.02068 0.01419 1.87973 A12 1.90050 0.00804 0.03250 0.00983 0.04492 1.94542 A13 1.85259 0.00102 -0.03867 0.02574 -0.01244 1.84014 A14 1.89166 0.00581 0.01396 0.01717 0.03068 1.92234 A15 2.04331 -0.01459 0.03129 -0.07988 -0.04885 1.99446 A16 1.90511 -0.00341 -0.01840 -0.01683 -0.03533 1.86978 A17 1.84192 0.00876 -0.01209 0.04373 0.03147 1.87339 A18 1.92406 0.00263 0.01886 0.01283 0.03105 1.95511 A19 2.12556 0.00675 0.04701 -0.00707 0.03993 2.16549 A20 2.09428 -0.01056 -0.03191 -0.02830 -0.06022 2.03406 A21 2.06328 0.00382 -0.01516 0.03541 0.02025 2.08353 A22 2.10870 0.00173 0.01491 -0.00095 0.01397 2.12267 A23 2.11032 0.00323 0.01643 0.00842 0.02485 2.13517 A24 2.06416 -0.00497 -0.03134 -0.00747 -0.03882 2.02535 D1 -1.72090 0.03687 0.37830 0.28430 0.66568 -1.05522 D2 2.31127 0.02987 0.25398 0.20846 0.45982 2.77109 D3 1.54300 0.03956 0.47665 0.29848 0.77775 2.32075 D4 -0.70801 0.03255 0.35234 0.22264 0.57189 -0.13612 D5 3.07632 -0.00339 -0.04601 -0.04970 -0.09586 2.98046 D6 1.02028 -0.00851 -0.03796 -0.06901 -0.10923 0.91105 D7 -1.14935 -0.00457 -0.08096 -0.04622 -0.12732 -1.27667 D8 -0.97885 0.00796 0.06797 0.06535 0.13485 -0.84400 D9 -3.03489 0.00285 0.07601 0.04603 0.12149 -2.91340 D10 1.07867 0.00678 0.03302 0.06882 0.10340 1.18206 D11 -3.02765 0.00013 0.07834 0.01907 0.09690 -2.93076 D12 -0.98316 -0.00043 0.04342 0.02142 0.06406 -0.91910 D13 1.20552 -0.00308 0.10257 -0.00786 0.09404 1.29956 D14 -0.97464 0.00102 0.05526 0.01831 0.07419 -0.90045 D15 1.06986 0.00045 0.02034 0.02066 0.04135 1.11121 D16 -3.02465 -0.00220 0.07949 -0.00862 0.07133 -2.95332 D17 1.06104 0.00317 0.02040 0.04065 0.06137 1.12241 D18 3.10553 0.00260 -0.01452 0.04301 0.02854 3.13407 D19 -0.98898 -0.00005 0.04463 0.01372 0.05852 -0.93046 D20 2.58330 -0.00007 -0.03011 0.01521 -0.01523 2.56808 D21 -0.54543 -0.00071 -0.02247 0.01087 -0.01199 -0.55742 D22 0.52750 0.00082 0.00887 -0.00242 0.00683 0.53433 D23 -2.60123 0.00018 0.01651 -0.00676 0.01006 -2.59117 D24 -1.52746 -0.00142 0.02766 -0.01369 0.01402 -1.51344 D25 1.62699 -0.00206 0.03530 -0.01802 0.01725 1.64424 D26 -3.13919 -0.00073 -0.00084 -0.00429 -0.00508 3.13892 D27 0.00383 -0.00062 0.00051 -0.00351 -0.00294 0.00089 D28 -0.01024 -0.00020 -0.00842 -0.00048 -0.00896 -0.01919 D29 3.13278 -0.00010 -0.00707 0.00031 -0.00682 3.12596 Item Value Threshold Converged? Maximum Force 0.039555 0.000450 NO RMS Force 0.011518 0.000300 NO Maximum Displacement 1.054537 0.001800 NO RMS Displacement 0.203799 0.001200 NO Predicted change in Energy=-8.090527D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392701 1.782096 0.395047 2 1 0 0.955571 0.863156 0.349023 3 1 0 0.755381 2.495144 1.120250 4 6 0 -0.819202 2.012772 -0.162021 5 6 0 -1.526341 2.040313 -1.500902 6 1 0 -1.237083 2.865176 0.394496 7 1 0 -2.592348 2.143080 -1.317030 8 1 0 -1.411843 1.148695 -2.110330 9 6 0 -1.058213 3.297373 -2.250155 10 1 0 -1.736368 3.400764 -3.093699 11 1 0 -1.189137 4.176664 -1.624394 12 6 0 0.339484 3.202686 -2.806465 13 6 0 0.730889 3.784261 -3.921755 14 1 0 1.041747 2.604228 -2.246808 15 1 0 1.738209 3.692447 -4.280766 16 1 0 0.067078 4.379428 -4.524136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078607 0.000000 3 H 1.079766 1.816109 0.000000 4 C 1.353604 2.175455 2.087154 0.000000 5 C 2.709985 3.311768 3.504792 1.514400 0.000000 6 H 1.956848 2.969492 2.152570 1.100421 2.087248 7 H 3.460062 4.123308 4.155908 2.120159 1.086619 8 H 3.151902 3.425580 4.116604 2.212184 1.086045 9 C 3.376138 4.091023 3.910540 2.463256 1.536464 10 H 4.395949 5.053546 4.978587 3.370824 2.105218 11 H 3.509174 4.412877 3.760549 2.637767 2.166322 12 C 3.502939 3.976188 4.011568 3.122745 2.556737 13 C 4.770515 5.179081 5.204251 4.435827 3.741252 14 H 2.841928 3.126835 3.380974 2.856447 2.733029 15 H 5.227146 5.482003 5.618759 5.130860 4.595049 16 H 5.572299 6.074642 5.990274 5.041290 4.141302 6 7 8 9 10 6 H 0.000000 7 H 2.299454 0.000000 8 H 3.041545 1.735430 0.000000 9 C 2.685697 2.134639 2.182068 0.000000 10 H 3.564218 2.339022 2.478739 1.087268 0.000000 11 H 2.407949 2.489766 3.074789 1.087138 1.749383 12 C 3.584080 3.454970 2.787584 1.507317 2.104971 13 C 4.831941 4.530118 3.849515 2.496436 2.630609 14 H 3.498235 3.779390 2.856099 2.211401 3.011581 15 H 5.603107 5.471562 4.593941 3.478425 3.683327 16 H 5.309118 4.728565 4.295498 2.758281 2.501270 11 12 13 14 15 11 H 0.000000 12 C 2.163933 0.000000 13 C 3.019659 1.317307 0.000000 14 H 2.799427 1.079139 2.072332 0.000000 15 H 3.982478 2.090421 1.073319 2.409620 0.000000 16 H 3.166653 2.099838 1.075979 3.047546 1.823143 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 2.130831 1.132637 0.017831 2 1 0 2.384015 1.694289 -0.867515 3 1 0 2.399129 1.613328 0.946725 4 6 0 1.758506 -0.167813 0.067321 5 6 0 0.691042 -1.118623 -0.432566 6 1 0 1.959044 -0.488132 1.100814 7 1 0 1.002448 -2.131518 -0.192127 8 1 0 0.515577 -1.105371 -1.504262 9 6 0 -0.597664 -0.827491 0.351782 10 1 0 -1.265125 -1.656514 0.129595 11 1 0 -0.399473 -0.853491 1.420386 12 6 0 -1.301911 0.439423 -0.061702 13 6 0 -2.609360 0.598501 -0.037853 14 1 0 -0.676547 1.247510 -0.408773 15 1 0 -3.069694 1.520058 -0.339250 16 1 0 -3.278044 -0.179967 0.285534 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6481017 1.9868726 1.6435782 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1261719916 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= 9.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\da1111\bgauchev2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.002854 -0.007173 0.004400 Ang= -1.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722961. 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) = -231.646005748 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0021 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 -0.027877161 -0.027118274 -0.006474621 2 1 0.007394819 0.007867575 -0.020023617 3 1 -0.007548805 -0.010135755 0.007528415 4 6 0.028753383 0.063211711 0.032323474 5 6 -0.004586800 -0.035805504 0.006829756 6 1 -0.001990101 -0.003367648 -0.010172862 7 1 0.001398948 -0.000494371 0.001021286 8 1 0.005779965 0.002549704 -0.000288474 9 6 -0.007639779 0.001085108 -0.015268528 10 1 -0.000239285 0.005051633 0.000478612 11 1 0.003089524 -0.002927962 0.001168997 12 6 0.006191945 -0.002727115 0.001410044 13 6 -0.000460150 -0.000106579 0.000211017 14 1 -0.002394892 0.003543904 0.000544555 15 1 0.000012841 -0.000306786 0.000011932 16 1 0.000115545 -0.000319641 0.000700013 ------------------------------------------------------------------- Cartesian Forces: Max 0.063211711 RMS 0.014486124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.028845288 RMS 0.007308824 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= -7.59D-02 DEPred=-8.09D-02 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 1.34D+00 DXNew= 8.4853D-01 4.0254D+00 Trust test= 9.39D-01 RLast= 1.34D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00248 0.01246 0.01552 Eigenvalues --- 0.02634 0.02681 0.02689 0.03144 0.03840 Eigenvalues --- 0.04468 0.05408 0.05615 0.08458 0.09444 Eigenvalues --- 0.12334 0.13095 0.15270 0.15883 0.16000 Eigenvalues --- 0.16015 0.16043 0.16470 0.21375 0.22117 Eigenvalues --- 0.22827 0.27601 0.28505 0.28650 0.36637 Eigenvalues --- 0.37097 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37573 0.52908 Eigenvalues --- 0.60041 0.85257 RFO step: Lambda=-2.83890483D-02 EMin= 2.36310532D-03 Quartic linear search produced a step of 0.44507. Iteration 1 RMS(Cart)= 0.11831846 RMS(Int)= 0.05813429 Iteration 2 RMS(Cart)= 0.05616724 RMS(Int)= 0.01312706 Iteration 3 RMS(Cart)= 0.01363385 RMS(Int)= 0.00182830 Iteration 4 RMS(Cart)= 0.00042809 RMS(Int)= 0.00178086 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00178086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03827 -0.00199 -0.00105 -0.00452 -0.00556 2.03271 R2 2.04046 -0.00417 -0.00055 -0.00652 -0.00708 2.03339 R3 2.55794 -0.02790 -0.04017 -0.02622 -0.06639 2.49155 R4 2.86180 0.00167 -0.03808 0.03082 -0.00726 2.85454 R5 2.07949 -0.00700 0.00117 -0.02029 -0.01913 2.06037 R6 2.05341 -0.00125 0.00338 -0.00572 -0.00234 2.05107 R7 2.05233 -0.00132 0.00225 -0.00480 -0.00255 2.04978 R8 2.90350 0.00753 -0.01401 0.03609 0.02208 2.92558 R9 2.05464 0.00026 0.00531 -0.00268 0.00262 2.05726 R10 2.05439 -0.00207 0.00265 -0.00746 -0.00481 2.04959 R11 2.84842 0.00215 -0.01548 0.01872 0.00324 2.85166 R12 2.48935 -0.00120 -0.00018 -0.00480 -0.00498 2.48437 R13 2.03928 -0.00324 0.00745 -0.00994 -0.00249 2.03678 R14 2.02828 0.00003 0.00073 -0.00028 0.00045 2.02872 R15 2.03331 -0.00064 0.00259 -0.00405 -0.00146 2.03185 A1 1.99983 0.00184 -0.00970 0.01676 0.00521 2.00504 A2 2.20787 -0.00271 0.03008 -0.03606 -0.00781 2.20006 A3 2.05397 0.00182 -0.02729 0.04565 0.01652 2.07049 A4 2.47350 -0.02885 0.06419 -0.18407 -0.12695 2.34656 A5 1.83783 0.01815 0.01803 0.13244 0.14384 1.98167 A6 1.82938 0.00895 -0.01605 0.09385 0.06965 1.89903 A7 1.88620 -0.00174 0.01272 -0.00288 0.00912 1.89532 A8 2.01745 -0.00312 0.03103 -0.04057 -0.00942 2.00803 A9 1.87941 0.00716 -0.05337 0.05666 0.00346 1.88288 A10 1.85045 0.00282 -0.01667 0.02497 0.00793 1.85838 A11 1.87973 -0.00012 0.00631 0.01017 0.01634 1.89607 A12 1.94542 -0.00496 0.01999 -0.04552 -0.02483 1.92059 A13 1.84014 0.00446 -0.00554 0.05286 0.04774 1.88788 A14 1.92234 -0.00007 0.01365 -0.02120 -0.00842 1.91392 A15 1.99446 -0.00433 -0.02174 -0.01477 -0.03694 1.95752 A16 1.86978 -0.00101 -0.01573 0.00448 -0.01114 1.85864 A17 1.87339 0.00190 0.01401 0.01717 0.03140 1.90479 A18 1.95511 -0.00038 0.01382 -0.03033 -0.01736 1.93775 A19 2.16549 0.00074 0.01777 -0.00536 0.01237 2.17786 A20 2.03406 -0.00174 -0.02680 0.00731 -0.01954 2.01452 A21 2.08353 0.00101 0.00901 -0.00169 0.00728 2.09081 A22 2.12267 0.00003 0.00622 -0.00376 0.00246 2.12513 A23 2.13517 -0.00045 0.01106 -0.01181 -0.00075 2.13442 A24 2.02535 0.00041 -0.01728 0.01557 -0.00171 2.02364 D1 -1.05522 0.02235 0.29628 0.29145 0.59064 -0.46458 D2 2.77109 0.01427 0.20465 0.10693 0.30887 3.07995 D3 2.32075 0.01695 0.34616 0.14667 0.49554 2.81630 D4 -0.13612 0.00887 0.25453 -0.03785 0.21377 0.07764 D5 2.98046 -0.00645 -0.04266 -0.13647 -0.17771 2.80275 D6 0.91105 -0.00682 -0.04861 -0.14060 -0.18841 0.72264 D7 -1.27667 -0.00378 -0.05667 -0.09661 -0.15180 -1.42847 D8 -0.84400 0.00372 0.06002 0.05664 0.11562 -0.72838 D9 -2.91340 0.00335 0.05407 0.05250 0.10491 -2.80849 D10 1.18206 0.00639 0.04602 0.09650 0.14152 1.32358 D11 -2.93076 -0.00075 0.04313 -0.02667 0.01634 -2.91442 D12 -0.91910 0.00043 0.02851 -0.00326 0.02496 -0.89413 D13 1.29956 -0.00362 0.04186 -0.07417 -0.03232 1.26724 D14 -0.90045 0.00083 0.03302 0.00431 0.03751 -0.86294 D15 1.11121 0.00200 0.01841 0.02772 0.04614 1.15735 D16 -2.95332 -0.00204 0.03175 -0.04319 -0.01115 -2.96447 D17 1.12241 0.00145 0.02731 0.01559 0.04290 1.16530 D18 3.13407 0.00262 0.01270 0.03900 0.05152 -3.09760 D19 -0.93046 -0.00143 0.02604 -0.03192 -0.00576 -0.93623 D20 2.56808 0.00235 -0.00678 0.02624 0.01903 2.58711 D21 -0.55742 0.00161 -0.00534 0.00770 0.00201 -0.55542 D22 0.53433 -0.00194 0.00304 -0.04206 -0.03892 0.49542 D23 -2.59117 -0.00268 0.00448 -0.06060 -0.05595 -2.64711 D24 -1.51344 -0.00167 0.00624 -0.04109 -0.03463 -1.54808 D25 1.64424 -0.00241 0.00768 -0.05963 -0.05166 1.59258 D26 3.13892 -0.00016 -0.00226 -0.00204 -0.00435 3.13457 D27 0.00089 -0.00025 -0.00131 -0.00502 -0.00639 -0.00550 D28 -0.01919 0.00058 -0.00399 0.01708 0.01314 -0.00605 D29 3.12596 0.00048 -0.00304 0.01409 0.01111 3.13706 Item Value Threshold Converged? Maximum Force 0.028845 0.000450 NO RMS Force 0.007309 0.000300 NO Maximum Displacement 0.874396 0.001800 NO RMS Displacement 0.158698 0.001200 NO Predicted change in Energy=-3.070596D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386916 1.819702 0.311319 2 1 0 1.031221 1.070509 -0.113687 3 1 0 0.735977 2.245411 1.235845 4 6 0 -0.818803 2.139261 -0.115873 5 6 0 -1.521569 2.067101 -1.451049 6 1 0 -1.316501 2.885970 0.503383 7 1 0 -2.592690 2.110465 -1.281148 8 1 0 -1.336571 1.161765 -2.019120 9 6 0 -1.101085 3.307058 -2.277165 10 1 0 -1.769407 3.387464 -3.132767 11 1 0 -1.246973 4.205283 -1.687035 12 6 0 0.322141 3.207478 -2.768786 13 6 0 0.764316 3.721920 -3.894925 14 1 0 0.997782 2.669321 -2.124122 15 1 0 1.790730 3.627081 -4.194925 16 1 0 0.125038 4.262495 -4.569591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075662 0.000000 3 H 1.076021 1.813506 0.000000 4 C 1.318472 2.136545 2.062947 0.000000 5 C 2.609494 3.049339 3.513930 1.510556 0.000000 6 H 2.018773 3.031249 2.271449 1.090300 2.128944 7 H 3.390950 3.946797 4.175343 2.122586 1.085378 8 H 2.972244 3.040632 4.008060 2.201348 1.084695 9 C 3.335659 3.772203 4.104039 2.472775 1.548150 10 H 4.355379 4.725107 5.163914 3.400486 2.152431 11 H 3.514826 4.182391 4.039358 2.630651 2.168620 12 C 3.378929 3.481233 4.139312 3.079088 2.536959 13 C 4.631776 4.625903 5.339072 4.392301 3.733126 14 H 2.650732 2.568884 3.396708 2.759349 2.676346 15 H 5.054062 4.875389 5.702174 5.065761 4.575338 16 H 5.464348 5.555630 6.176161 5.023401 4.154079 6 7 8 9 10 6 H 0.000000 7 H 2.326933 0.000000 8 H 3.055537 1.738525 0.000000 9 C 2.820491 2.156100 2.173550 0.000000 10 H 3.698406 2.395207 2.526122 1.088657 0.000000 11 H 2.557998 2.522689 3.062892 1.084594 1.741236 12 C 3.673636 3.451484 2.738297 1.509033 2.130598 13 C 4.936976 4.549517 3.806149 2.503793 2.666927 14 H 3.508080 3.730203 2.780819 2.198949 3.031572 15 H 5.681393 5.477644 4.537832 3.484654 3.722925 16 H 5.450497 4.778193 4.272672 2.769739 2.533587 11 12 13 14 15 11 H 0.000000 12 C 2.151259 0.000000 13 C 3.025508 1.314671 0.000000 14 H 2.754841 1.077820 2.073214 0.000000 15 H 3.981390 2.089663 1.073554 2.415429 0.000000 16 H 3.192932 2.096380 1.075208 3.046343 1.821718 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 2.021796 1.150520 -0.002477 2 1 0 1.822986 1.743544 -0.877604 3 1 0 2.598686 1.646082 0.758732 4 6 0 1.752212 -0.131802 0.143618 5 6 0 0.735656 -1.074095 -0.456779 6 1 0 2.095366 -0.543521 1.093085 7 1 0 1.083611 -2.092761 -0.317880 8 1 0 0.565965 -0.949336 -1.520830 9 6 0 -0.593311 -0.895401 0.316966 10 1 0 -1.253144 -1.720191 0.053311 11 1 0 -0.408922 -0.977170 1.382639 12 6 0 -1.274774 0.409169 -0.016032 13 6 0 -2.576350 0.593927 -0.027187 14 1 0 -0.615627 1.227363 -0.256401 15 1 0 -3.009838 1.546681 -0.265657 16 1 0 -3.270457 -0.194604 0.201952 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6340767 2.0631536 1.6900051 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 218.7106229179 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= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\da1111\bgauchev2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.014297 -0.003612 -0.009166 Ang= -1.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722992. 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) = -231.678121427 A.U. after 13 cycles NFock= 13 Conv=0.96D-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 -0.003283945 -0.019173963 0.005180136 2 1 -0.000665515 0.004800235 -0.007696634 3 1 -0.000156754 -0.003362530 0.000169145 4 6 -0.001232957 0.037258628 0.006983900 5 6 0.000269067 -0.014786011 0.002069537 6 1 0.000159118 -0.007098750 -0.001141228 7 1 0.000572933 0.000180332 0.000382607 8 1 0.005114217 0.000523828 0.001593228 9 6 -0.006340716 -0.001020485 -0.010423320 10 1 0.001595490 0.000926204 0.000976507 11 1 0.002189382 -0.000552663 0.002793370 12 6 0.002620232 -0.001365316 0.002832346 13 6 0.000472076 0.000580029 -0.002699437 14 1 -0.001035606 0.003481438 -0.001572558 15 1 0.000017912 -0.000295179 0.000262466 16 1 -0.000294936 -0.000095797 0.000289935 ------------------------------------------------------------------- Cartesian Forces: Max 0.037258628 RMS 0.007144010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021241041 RMS 0.004635166 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= -3.21D-02 DEPred=-3.07D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.71D-01 DXNew= 1.4270D+00 2.9144D+00 Trust test= 1.05D+00 RLast= 9.71D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00252 0.01263 0.01364 Eigenvalues --- 0.02681 0.02682 0.02719 0.03252 0.04053 Eigenvalues --- 0.04538 0.05343 0.05550 0.08465 0.09157 Eigenvalues --- 0.12404 0.12878 0.15638 0.15862 0.16000 Eigenvalues --- 0.16036 0.16064 0.16494 0.19707 0.21966 Eigenvalues --- 0.22171 0.27773 0.28430 0.28582 0.36636 Eigenvalues --- 0.37095 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37270 0.37556 0.52772 Eigenvalues --- 0.61632 0.84394 RFO step: Lambda=-1.02104841D-02 EMin= 2.31699454D-03 Quartic linear search produced a step of 0.53688. Iteration 1 RMS(Cart)= 0.13981741 RMS(Int)= 0.04877197 Iteration 2 RMS(Cart)= 0.06496646 RMS(Int)= 0.00451275 Iteration 3 RMS(Cart)= 0.00503450 RMS(Int)= 0.00298998 Iteration 4 RMS(Cart)= 0.00003118 RMS(Int)= 0.00298982 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00298982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03271 -0.00070 -0.00299 -0.00013 -0.00312 2.02959 R2 2.03339 -0.00124 -0.00380 0.00512 0.00132 2.03470 R3 2.49155 -0.00022 -0.03564 0.02657 -0.00908 2.48248 R4 2.85454 0.00127 -0.00390 -0.00949 -0.01339 2.84115 R5 2.06037 -0.00558 -0.01027 -0.01203 -0.02230 2.03807 R6 2.05107 -0.00050 -0.00126 -0.00048 -0.00174 2.04933 R7 2.04978 -0.00040 -0.00137 0.00008 -0.00129 2.04849 R8 2.92558 0.00514 0.01186 0.00285 0.01470 2.94028 R9 2.05726 -0.00168 0.00141 -0.00704 -0.00563 2.05163 R10 2.04959 0.00077 -0.00258 0.00560 0.00302 2.05260 R11 2.85166 0.00182 0.00174 0.00344 0.00518 2.85684 R12 2.48437 0.00198 -0.00268 0.00693 0.00426 2.48862 R13 2.03678 -0.00333 -0.00134 -0.00279 -0.00413 2.03265 R14 2.02872 -0.00003 0.00024 -0.00022 0.00002 2.02874 R15 2.03185 -0.00005 -0.00078 0.00059 -0.00020 2.03165 A1 2.00504 0.00235 0.00280 0.01742 0.01814 2.02319 A2 2.20006 -0.00736 -0.00419 -0.04954 -0.05580 2.14426 A3 2.07049 0.00538 0.00887 0.03804 0.04483 2.11532 A4 2.34656 -0.02124 -0.06815 -0.09417 -0.17585 2.17070 A5 1.98167 0.01058 0.07722 0.05901 0.12284 2.10451 A6 1.89903 0.01162 0.03739 0.08425 0.10800 2.00703 A7 1.89532 -0.00312 0.00489 0.00892 0.01370 1.90902 A8 2.00803 -0.00645 -0.00506 -0.04210 -0.04717 1.96086 A9 1.88288 0.01313 0.00186 0.02381 0.02553 1.90841 A10 1.85838 0.00336 0.00426 0.01010 0.01452 1.87291 A11 1.89607 -0.00420 0.00877 -0.01807 -0.00958 1.88649 A12 1.92059 -0.00313 -0.01333 0.01704 0.00384 1.92444 A13 1.88788 -0.00076 0.02563 -0.01600 0.00972 1.89760 A14 1.91392 -0.00257 -0.00452 -0.00235 -0.00762 1.90630 A15 1.95752 0.00606 -0.01983 0.01897 -0.00129 1.95622 A16 1.85864 0.00160 -0.00598 0.01307 0.00729 1.86593 A17 1.90479 -0.00213 0.01686 -0.00413 0.01294 1.91773 A18 1.93775 -0.00240 -0.00932 -0.01009 -0.02001 1.91774 A19 2.17786 -0.00114 0.00664 -0.00455 0.00202 2.17988 A20 2.01452 0.00140 -0.01049 0.00494 -0.00561 2.00891 A21 2.09081 -0.00026 0.00391 -0.00039 0.00345 2.09426 A22 2.12513 -0.00022 0.00132 -0.00171 -0.00039 2.12473 A23 2.13442 -0.00032 -0.00040 -0.00083 -0.00123 2.13319 A24 2.02364 0.00054 -0.00092 0.00254 0.00162 2.02526 D1 -0.46458 0.01005 0.31710 0.10805 0.42782 -0.03675 D2 3.07995 0.00238 0.16582 -0.08929 0.07392 -3.12932 D3 2.81630 0.00642 0.26605 0.05212 0.32079 3.13708 D4 0.07764 -0.00125 0.11477 -0.14522 -0.03312 0.04452 D5 2.80275 -0.00623 -0.09541 -0.22650 -0.32040 2.48235 D6 0.72264 -0.00411 -0.10115 -0.21865 -0.31817 0.40447 D7 -1.42847 -0.00570 -0.08150 -0.23005 -0.30968 -1.73815 D8 -0.72838 0.00142 0.06207 -0.03767 0.02257 -0.70581 D9 -2.80849 0.00354 0.05633 -0.02982 0.02480 -2.78369 D10 1.32358 0.00196 0.07598 -0.04122 0.03329 1.35687 D11 -2.91442 -0.00032 0.00877 -0.01563 -0.00684 -2.92126 D12 -0.89413 -0.00022 0.01340 -0.01023 0.00310 -0.89103 D13 1.26724 -0.00093 -0.01735 -0.01160 -0.02878 1.23846 D14 -0.86294 0.00092 0.02014 -0.00175 0.01839 -0.84455 D15 1.15735 0.00102 0.02477 0.00365 0.02833 1.18568 D16 -2.96447 0.00032 -0.00599 0.00228 -0.00355 -2.96802 D17 1.16530 0.00082 0.02303 0.00950 0.03244 1.19774 D18 -3.09760 0.00092 0.02766 0.01490 0.04239 -3.05521 D19 -0.93623 0.00021 -0.00309 0.01352 0.01050 -0.92572 D20 2.58711 0.00002 0.01022 -0.06637 -0.05641 2.53070 D21 -0.55542 -0.00033 0.00108 -0.07443 -0.07353 -0.62894 D22 0.49542 -0.00146 -0.02089 -0.05559 -0.07660 0.41882 D23 -2.64711 -0.00180 -0.03004 -0.06366 -0.09372 -2.74083 D24 -1.54808 -0.00070 -0.01859 -0.06312 -0.08147 -1.62954 D25 1.59258 -0.00105 -0.02774 -0.07118 -0.09859 1.49399 D26 3.13457 -0.00007 -0.00234 -0.00607 -0.00846 3.12611 D27 -0.00550 -0.00018 -0.00343 -0.00847 -0.01196 -0.01746 D28 -0.00605 0.00028 0.00706 0.00232 0.00944 0.00339 D29 3.13706 0.00017 0.00596 -0.00008 0.00595 -3.14017 Item Value Threshold Converged? Maximum Force 0.021241 0.000450 NO RMS Force 0.004635 0.000300 NO Maximum Displacement 0.654379 0.001800 NO RMS Displacement 0.165992 0.001200 NO Predicted change in Energy=-1.394609D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318831 1.722468 0.306925 2 1 0 0.848755 1.030864 -0.321061 3 1 0 0.747249 1.899129 1.278815 4 6 0 -0.803545 2.299898 -0.057179 5 6 0 -1.461027 2.108958 -1.395719 6 1 0 -1.299417 2.997842 0.598674 7 1 0 -2.537379 2.078688 -1.266880 8 1 0 -1.166799 1.180038 -1.870711 9 6 0 -1.118328 3.316464 -2.315176 10 1 0 -1.766603 3.286787 -3.185552 11 1 0 -1.338441 4.240660 -1.788657 12 6 0 0.329027 3.305697 -2.751648 13 6 0 0.764370 3.708132 -3.927578 14 1 0 1.025790 2.951033 -2.012919 15 1 0 1.807821 3.691272 -4.179500 16 1 0 0.100219 4.070354 -4.691482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074012 0.000000 3 H 1.076718 1.823127 0.000000 4 C 1.313669 2.100042 2.085776 0.000000 5 C 2.493244 2.766273 3.474714 1.503472 0.000000 6 H 2.080968 3.054433 2.420455 1.078499 2.189483 7 H 3.280502 3.668571 4.159517 2.125674 1.084458 8 H 2.691361 2.546787 3.755022 2.162160 1.084012 9 C 3.388460 3.615229 4.290220 2.496206 1.555929 10 H 4.358156 4.487159 5.308071 3.418793 2.164292 11 H 3.671417 4.152163 4.386599 2.655313 2.171079 12 C 3.444065 3.369382 4.289286 3.091037 2.544606 13 C 4.698125 4.492421 5.511743 4.406979 3.730959 14 H 2.718609 2.565302 3.466929 2.755968 2.697088 15 H 5.120672 4.783841 5.842071 5.074316 4.575863 16 H 5.526701 5.375815 6.385711 5.042625 4.140847 6 7 8 9 10 6 H 0.000000 7 H 2.420266 0.000000 8 H 3.069180 1.746618 0.000000 9 C 2.936807 2.155161 2.182709 0.000000 10 H 3.823888 2.394765 2.554792 1.085678 0.000000 11 H 2.691741 2.526624 3.066530 1.086191 1.744854 12 C 3.737815 3.453457 2.744443 1.511773 2.140163 13 C 5.025006 4.542680 3.788320 2.509540 2.670947 14 H 3.497027 3.743492 2.822072 2.195937 3.047172 15 H 5.741666 5.473988 4.526054 3.489775 3.732031 16 H 5.576290 4.759365 4.232730 2.774894 2.523258 11 12 13 14 15 11 H 0.000000 12 C 2.140551 0.000000 13 C 3.046372 1.316923 0.000000 14 H 2.702410 1.075633 2.075442 0.000000 15 H 3.989602 2.091474 1.073564 2.419422 0.000000 16 H 3.244247 2.097619 1.075105 3.047008 1.822562 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 2.076875 1.089048 -0.070851 2 1 0 1.695473 1.567095 -0.953747 3 1 0 2.785004 1.660215 0.505035 4 6 0 1.739157 -0.130535 0.281698 5 6 0 0.755843 -0.988393 -0.465029 6 1 0 2.136020 -0.570998 1.182615 7 1 0 1.096694 -2.017851 -0.455709 8 1 0 0.654619 -0.691539 -1.502676 9 6 0 -0.625234 -0.930312 0.249231 10 1 0 -1.259463 -1.713705 -0.154186 11 1 0 -0.490907 -1.145134 1.305459 12 6 0 -1.296916 0.413351 0.079315 13 6 0 -2.595280 0.596535 -0.043090 14 1 0 -0.632244 1.259045 0.079504 15 1 0 -3.019919 1.577009 -0.147455 16 1 0 -3.291940 -0.222308 -0.046483 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9472809 2.0117370 1.6767338 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 218.7014333552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\da1111\bgauchev2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 -0.016069 0.000723 0.001951 Ang= -1.86 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722962. 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) = -231.689676748 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 0.002834074 -0.001997157 0.010684314 2 1 -0.001761884 -0.000771886 -0.000828794 3 1 0.000891499 0.000774101 -0.002576552 4 6 -0.001632386 -0.002644127 -0.001351674 5 6 -0.002990622 0.006749885 -0.001873496 6 1 0.001939928 -0.001748083 0.000294898 7 1 -0.000857915 -0.000629704 0.000370114 8 1 0.002986914 0.001354907 0.000913484 9 6 -0.002984062 -0.003271866 -0.006445056 10 1 0.001280860 0.001208110 -0.000768602 11 1 0.000610553 -0.000757220 0.002076925 12 6 0.000387711 0.001287476 0.000168703 13 6 -0.000642899 -0.001319506 -0.000069274 14 1 0.000123674 0.001999929 -0.001171967 15 1 0.000063960 -0.000104856 0.000289961 16 1 -0.000249406 -0.000130002 0.000287015 ------------------------------------------------------------------- Cartesian Forces: Max 0.010684314 RMS 0.002531485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012348374 RMS 0.002482274 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= -1.16D-02 DEPred=-1.39D-02 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 8.41D-01 DXNew= 2.4000D+00 2.5241D+00 Trust test= 8.29D-01 RLast= 8.41D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00240 0.00259 0.01269 0.01702 Eigenvalues --- 0.02677 0.02681 0.02703 0.03721 0.04097 Eigenvalues --- 0.04652 0.05347 0.05486 0.08682 0.09136 Eigenvalues --- 0.12371 0.12854 0.15246 0.15902 0.16000 Eigenvalues --- 0.16035 0.16070 0.16461 0.18616 0.21891 Eigenvalues --- 0.22261 0.27744 0.28402 0.28635 0.36684 Eigenvalues --- 0.37096 0.37175 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37242 0.37252 0.37555 0.52769 Eigenvalues --- 0.61638 0.83674 RFO step: Lambda=-4.36843359D-03 EMin= 2.33755519D-03 Quartic linear search produced a step of 0.03651. Iteration 1 RMS(Cart)= 0.16366430 RMS(Int)= 0.01233893 Iteration 2 RMS(Cart)= 0.01555744 RMS(Int)= 0.00023494 Iteration 3 RMS(Cart)= 0.00011599 RMS(Int)= 0.00022525 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02959 0.00011 -0.00011 0.00032 0.00020 2.02979 R2 2.03470 -0.00184 0.00005 -0.00771 -0.00766 2.02704 R3 2.48248 0.00457 -0.00033 0.00470 0.00437 2.48684 R4 2.84115 0.00572 -0.00049 0.02077 0.02028 2.86143 R5 2.03807 -0.00184 -0.00081 -0.00454 -0.00536 2.03271 R6 2.04933 0.00091 -0.00006 0.00296 0.00290 2.05223 R7 2.04849 -0.00075 -0.00005 -0.00154 -0.00159 2.04689 R8 2.94028 0.00217 0.00054 0.01003 0.01057 2.95085 R9 2.05163 -0.00018 -0.00021 0.00025 0.00005 2.05168 R10 2.05260 0.00024 0.00011 0.00110 0.00121 2.05381 R11 2.85684 -0.00017 0.00019 -0.00156 -0.00137 2.85547 R12 2.48862 -0.00120 0.00016 -0.00317 -0.00301 2.48561 R13 2.03265 -0.00138 -0.00015 -0.00667 -0.00682 2.02583 R14 2.02874 0.00000 0.00000 0.00011 0.00011 2.02885 R15 2.03165 -0.00009 -0.00001 0.00010 0.00010 2.03175 A1 2.02319 0.00065 0.00066 0.00460 0.00489 2.02807 A2 2.14426 -0.00287 -0.00204 -0.01309 -0.01550 2.12876 A3 2.11532 0.00223 0.00164 0.00966 0.01092 2.12625 A4 2.17070 0.00442 -0.00642 0.03597 0.02897 2.19967 A5 2.10451 -0.00397 0.00449 -0.02636 -0.02245 2.08206 A6 2.00703 -0.00041 0.00394 -0.00919 -0.00583 2.00120 A7 1.90902 -0.00299 0.00050 -0.00060 -0.00068 1.90834 A8 1.96086 -0.00529 -0.00172 -0.04280 -0.04415 1.91671 A9 1.90841 0.01235 0.00093 0.05866 0.05962 1.96803 A10 1.87291 0.00245 0.00053 0.01300 0.01333 1.88624 A11 1.88649 -0.00362 -0.00035 -0.00582 -0.00674 1.87975 A12 1.92444 -0.00319 0.00014 -0.02243 -0.02167 1.90277 A13 1.89760 -0.00009 0.00035 0.01070 0.01092 1.90852 A14 1.90630 -0.00243 -0.00028 -0.02332 -0.02344 1.88286 A15 1.95622 0.00490 -0.00005 0.02480 0.02466 1.98089 A16 1.86593 0.00110 0.00027 0.00935 0.00967 1.87560 A17 1.91773 -0.00257 0.00047 -0.00459 -0.00447 1.91326 A18 1.91774 -0.00108 -0.00073 -0.01750 -0.01811 1.89963 A19 2.17988 -0.00136 0.00007 -0.00528 -0.00523 2.17465 A20 2.00891 0.00183 -0.00020 0.00733 0.00711 2.01601 A21 2.09426 -0.00048 0.00013 -0.00222 -0.00212 2.09214 A22 2.12473 -0.00016 -0.00001 -0.00035 -0.00036 2.12437 A23 2.13319 -0.00031 -0.00004 -0.00050 -0.00055 2.13264 A24 2.02526 0.00048 0.00006 0.00085 0.00091 2.02617 D1 -0.03675 -0.00055 0.01562 0.02602 0.04163 0.00488 D2 -3.12932 -0.00146 0.00270 0.01561 0.01831 -3.11101 D3 3.13708 -0.00128 0.01171 -0.01900 -0.00729 3.12980 D4 0.04452 -0.00220 -0.00121 -0.02941 -0.03061 0.01391 D5 2.48235 -0.00291 -0.01170 -0.20275 -0.21455 2.26780 D6 0.40447 -0.00065 -0.01162 -0.19164 -0.20355 0.20092 D7 -1.73815 -0.00180 -0.01131 -0.17571 -0.18664 -1.92480 D8 -0.70581 -0.00214 0.00082 -0.19338 -0.19264 -0.89846 D9 -2.78369 0.00012 0.00091 -0.18227 -0.18164 -2.96534 D10 1.35687 -0.00103 0.00122 -0.16634 -0.16474 1.19213 D11 -2.92126 -0.00054 -0.00025 -0.10838 -0.10863 -3.02989 D12 -0.89103 -0.00061 0.00011 -0.10410 -0.10409 -0.99512 D13 1.23846 -0.00042 -0.00105 -0.12603 -0.12731 1.11115 D14 -0.84455 0.00076 0.00067 -0.07917 -0.07832 -0.92288 D15 1.18568 0.00069 0.00103 -0.07489 -0.07379 1.11189 D16 -2.96802 0.00089 -0.00013 -0.09682 -0.09700 -3.06502 D17 1.19774 -0.00016 0.00118 -0.07937 -0.07803 1.11972 D18 -3.05521 -0.00023 0.00155 -0.07509 -0.07349 -3.12870 D19 -0.92572 -0.00004 0.00038 -0.09702 -0.09671 -1.02243 D20 2.53070 -0.00029 -0.00206 -0.13203 -0.13406 2.39664 D21 -0.62894 -0.00029 -0.00268 -0.14315 -0.14583 -0.77478 D22 0.41882 -0.00166 -0.00280 -0.15894 -0.16170 0.25711 D23 -2.74083 -0.00166 -0.00342 -0.17007 -0.17347 -2.91431 D24 -1.62954 -0.00083 -0.00297 -0.15721 -0.16021 -1.78976 D25 1.49399 -0.00083 -0.00360 -0.16833 -0.17198 1.32201 D26 3.12611 0.00000 -0.00031 -0.00704 -0.00733 3.11877 D27 -0.01746 -0.00003 -0.00044 -0.00783 -0.00825 -0.02571 D28 0.00339 -0.00002 0.00034 0.00450 0.00483 0.00822 D29 -3.14017 -0.00005 0.00022 0.00371 0.00391 -3.13626 Item Value Threshold Converged? Maximum Force 0.012348 0.000450 NO RMS Force 0.002482 0.000300 NO Maximum Displacement 0.737606 0.001800 NO RMS Displacement 0.164821 0.001200 NO Predicted change in Energy=-3.259140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273423 1.562459 0.381437 2 1 0 0.698076 0.771532 -0.208339 3 1 0 0.724096 1.732966 1.339784 4 6 0 -0.730670 2.293683 -0.053202 5 6 0 -1.426595 2.146515 -1.389930 6 1 0 -1.104161 3.093425 0.561590 7 1 0 -2.500386 2.103074 -1.233511 8 1 0 -1.118527 1.222939 -1.864649 9 6 0 -1.135451 3.337518 -2.356936 10 1 0 -1.746212 3.234487 -3.248625 11 1 0 -1.438694 4.254214 -1.858024 12 6 0 0.319257 3.453527 -2.748901 13 6 0 0.746680 3.707796 -3.966582 14 1 0 1.023442 3.341357 -1.948418 15 1 0 1.792745 3.800742 -4.189691 16 1 0 0.073500 3.832049 -4.795649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074119 0.000000 3 H 1.072664 1.822558 0.000000 4 C 1.315979 2.093400 2.090731 0.000000 5 C 2.523673 2.793020 3.499691 1.514204 0.000000 6 H 2.067377 3.038426 2.408103 1.075664 2.192951 7 H 3.254894 3.613051 4.141994 2.135733 1.085993 8 H 2.664151 2.499435 3.731458 2.139688 1.083169 9 C 3.554497 3.816094 4.438271 2.561373 1.561523 10 H 4.477940 4.613461 5.423144 3.482408 2.177288 11 H 3.897701 4.406395 4.610892 2.757238 2.159086 12 C 3.657493 3.713631 4.454388 3.116790 2.569646 13 C 4.871520 4.769528 5.661977 4.415521 3.714816 14 H 3.025761 3.120534 3.672710 2.786821 2.782487 15 H 5.311635 5.121091 5.999400 5.074386 4.575946 16 H 5.656255 5.549798 6.517128 5.050155 4.085367 6 7 8 9 10 6 H 0.000000 7 H 2.480449 0.000000 8 H 3.063586 1.755707 0.000000 9 C 2.928883 2.156150 2.171192 0.000000 10 H 3.866506 2.430958 2.521051 1.085704 0.000000 11 H 2.704417 2.478832 3.048143 1.086830 1.751623 12 C 3.621484 3.474265 2.797257 1.511050 2.136320 13 C 4.930254 4.537427 3.751217 2.504094 2.637043 14 H 3.299742 3.802867 3.013758 2.197207 3.061526 15 H 5.609548 5.481975 4.530606 3.485384 3.705464 16 H 5.534660 4.722612 4.101114 2.766486 2.462055 11 12 13 14 15 11 H 0.000000 12 C 2.127241 0.000000 13 C 3.085523 1.315329 0.000000 14 H 2.627468 1.072022 2.069749 0.000000 15 H 4.010550 2.089880 1.073624 2.413746 0.000000 16 H 3.330855 2.095913 1.075157 3.041363 1.823175 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 2.255124 1.003194 -0.132376 2 1 0 2.001294 1.414037 -1.091808 3 1 0 2.955781 1.565839 0.453387 4 6 0 1.723647 -0.117026 0.308578 5 6 0 0.718632 -0.976784 -0.428697 6 1 0 1.987264 -0.474772 1.288158 7 1 0 1.056547 -2.008857 -0.424435 8 1 0 0.643543 -0.652031 -1.459305 9 6 0 -0.700624 -0.939183 0.221419 10 1 0 -1.344314 -1.656641 -0.278253 11 1 0 -0.601930 -1.255125 1.256620 12 6 0 -1.342691 0.428253 0.187664 13 6 0 -2.603819 0.654065 -0.110087 14 1 0 -0.702926 1.245437 0.456257 15 1 0 -3.017527 1.644727 -0.099943 16 1 0 -3.279345 -0.137733 -0.379682 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0565501 1.9071719 1.6182077 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 216.9240068709 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= 9.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\da1111\bgauchev2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.000087 0.004618 0.014901 Ang= 1.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722900. 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) = -231.691690686 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 0.000885120 -0.000767905 -0.002451157 2 1 -0.000986743 -0.001293121 0.000092265 3 1 -0.000065762 0.000301700 0.000550632 4 6 -0.002647809 0.005033018 -0.002498883 5 6 0.004863766 -0.000875386 -0.003254398 6 1 -0.000703999 0.000477322 0.001470471 7 1 0.000411655 -0.000957169 0.000644926 8 1 -0.000270107 -0.000719265 -0.000607277 9 6 -0.000205830 -0.000099174 0.003527629 10 1 -0.000055606 -0.000144763 0.001359546 11 1 -0.000445684 0.000745474 0.000166012 12 6 -0.002436872 -0.000185703 0.000888019 13 6 0.000415493 -0.001105842 -0.002005868 14 1 0.001374029 -0.000335727 0.001670731 15 1 -0.000032319 0.000159954 0.000174799 16 1 -0.000099333 -0.000233413 0.000272553 ------------------------------------------------------------------- Cartesian Forces: Max 0.005033018 RMS 0.001592297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004940440 RMS 0.001425603 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 6 7 DE= -2.01D-03 DEPred=-3.26D-03 R= 6.18D-01 TightC=F SS= 1.41D+00 RLast= 6.82D-01 DXNew= 4.0363D+00 2.0449D+00 Trust test= 6.18D-01 RLast= 6.82D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00242 0.00463 0.01287 0.01693 Eigenvalues --- 0.02679 0.02681 0.02812 0.03672 0.03916 Eigenvalues --- 0.05028 0.05334 0.05463 0.09162 0.09356 Eigenvalues --- 0.12577 0.12995 0.15027 0.15936 0.15999 Eigenvalues --- 0.16023 0.16097 0.16457 0.18773 0.21935 Eigenvalues --- 0.22135 0.27602 0.28453 0.28583 0.36618 Eigenvalues --- 0.37090 0.37158 0.37219 0.37230 0.37230 Eigenvalues --- 0.37230 0.37243 0.37357 0.37555 0.53261 Eigenvalues --- 0.61656 0.85037 RFO step: Lambda=-1.68186174D-03 EMin= 2.12632513D-03 Quartic linear search produced a step of -0.05713. Iteration 1 RMS(Cart)= 0.08833421 RMS(Int)= 0.00266049 Iteration 2 RMS(Cart)= 0.00443343 RMS(Int)= 0.00008524 Iteration 3 RMS(Cart)= 0.00000990 RMS(Int)= 0.00008501 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02979 0.00051 -0.00001 0.00138 0.00137 2.03116 R2 2.02704 0.00051 0.00044 0.00233 0.00277 2.02981 R3 2.48684 0.00025 -0.00025 0.00343 0.00318 2.49002 R4 2.86143 -0.00376 -0.00116 -0.01061 -0.01177 2.84966 R5 2.03271 0.00144 0.00031 0.00299 0.00329 2.03600 R6 2.05223 -0.00028 -0.00017 0.00019 0.00003 2.05226 R7 2.04689 0.00080 0.00009 0.00121 0.00130 2.04819 R8 2.95085 -0.00494 -0.00060 -0.01794 -0.01854 2.93231 R9 2.05168 -0.00107 0.00000 -0.00223 -0.00223 2.04945 R10 2.05381 0.00083 -0.00007 0.00180 0.00173 2.05554 R11 2.85547 -0.00114 0.00008 -0.00490 -0.00482 2.85065 R12 2.48561 0.00131 0.00017 0.00085 0.00102 2.48663 R13 2.02583 0.00219 0.00039 0.00793 0.00832 2.03414 R14 2.02885 -0.00005 -0.00001 -0.00013 -0.00014 2.02872 R15 2.03175 -0.00017 -0.00001 -0.00057 -0.00058 2.03117 A1 2.02807 0.00047 -0.00028 0.00276 0.00223 2.03030 A2 2.12876 -0.00019 0.00089 -0.00209 -0.00145 2.12731 A3 2.12625 -0.00026 -0.00062 -0.00011 -0.00098 2.12527 A4 2.19967 -0.00435 -0.00166 -0.01884 -0.02065 2.17902 A5 2.08206 0.00173 0.00128 0.00558 0.00670 2.08876 A6 2.00120 0.00263 0.00033 0.01400 0.01417 2.01537 A7 1.90834 0.00017 0.00004 -0.00147 -0.00141 1.90693 A8 1.91671 0.00177 0.00252 0.00853 0.01111 1.92782 A9 1.96803 -0.00387 -0.00341 -0.01860 -0.02199 1.94604 A10 1.88624 -0.00085 -0.00076 -0.00494 -0.00574 1.88050 A11 1.87975 0.00166 0.00039 0.00662 0.00695 1.88670 A12 1.90277 0.00120 0.00124 0.01021 0.01145 1.91422 A13 1.90852 -0.00015 -0.00062 -0.00518 -0.00590 1.90262 A14 1.88286 0.00174 0.00134 0.01367 0.01512 1.89798 A15 1.98089 -0.00367 -0.00141 -0.02243 -0.02387 1.95702 A16 1.87560 -0.00059 -0.00055 -0.00095 -0.00153 1.87407 A17 1.91326 0.00157 0.00026 0.00401 0.00405 1.91732 A18 1.89963 0.00125 0.00103 0.01213 0.01325 1.91288 A19 2.17465 -0.00045 0.00030 -0.00122 -0.00111 2.17355 A20 2.01601 0.00013 -0.00041 -0.00030 -0.00089 2.01512 A21 2.09214 0.00033 0.00012 0.00243 0.00236 2.09450 A22 2.12437 0.00001 0.00002 -0.00011 -0.00009 2.12428 A23 2.13264 -0.00029 0.00003 -0.00218 -0.00215 2.13049 A24 2.02617 0.00028 -0.00005 0.00229 0.00224 2.02841 D1 0.00488 -0.00103 -0.00238 -0.02162 -0.02402 -0.01914 D2 -3.11101 -0.00157 -0.00105 -0.05876 -0.05978 3.11240 D3 3.12980 0.00033 0.00042 0.01989 0.02028 -3.13311 D4 0.01391 -0.00020 0.00175 -0.01725 -0.01548 -0.00157 D5 2.26780 -0.00052 0.01226 -0.15060 -0.13839 2.12941 D6 0.20092 -0.00064 0.01163 -0.14876 -0.13714 0.06378 D7 -1.92480 -0.00080 0.01066 -0.15524 -0.14457 -2.06937 D8 -0.89846 -0.00002 0.01101 -0.11504 -0.10405 -1.00251 D9 -2.96534 -0.00013 0.01038 -0.11321 -0.10281 -3.06814 D10 1.19213 -0.00030 0.00941 -0.11969 -0.11023 1.08190 D11 -3.02989 0.00044 0.00621 0.07730 0.08356 -2.94632 D12 -0.99512 0.00062 0.00595 0.08097 0.08693 -0.90819 D13 1.11115 0.00108 0.00727 0.09159 0.09879 1.20994 D14 -0.92288 -0.00063 0.00447 0.06841 0.07291 -0.84996 D15 1.11189 -0.00044 0.00422 0.07207 0.07628 1.18817 D16 -3.06502 0.00002 0.00554 0.08269 0.08814 -2.97688 D17 1.11972 -0.00008 0.00446 0.07164 0.07619 1.19590 D18 -3.12870 0.00010 0.00420 0.07531 0.07955 -3.04915 D19 -1.02243 0.00057 0.00553 0.08593 0.09141 -0.93102 D20 2.39664 -0.00158 0.00766 -0.17070 -0.16301 2.23363 D21 -0.77478 -0.00102 0.00833 -0.13507 -0.12673 -0.90151 D22 0.25711 0.00003 0.00924 -0.15125 -0.14198 0.11513 D23 -2.91431 0.00059 0.00991 -0.11562 -0.10570 -3.02001 D24 -1.78976 -0.00087 0.00915 -0.15938 -0.15025 -1.94001 D25 1.32201 -0.00032 0.00983 -0.12375 -0.11397 1.20804 D26 3.11877 0.00012 0.00042 0.01325 0.01368 3.13245 D27 -0.02571 0.00014 0.00047 0.01373 0.01422 -0.01150 D28 0.00822 -0.00045 -0.00028 -0.02379 -0.02409 -0.01586 D29 -3.13626 -0.00044 -0.00022 -0.02331 -0.02355 3.12337 Item Value Threshold Converged? Maximum Force 0.004940 0.000450 NO RMS Force 0.001426 0.000300 NO Maximum Displacement 0.262182 0.001800 NO RMS Displacement 0.089817 0.001200 NO Predicted change in Energy=-1.109639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235626 1.531212 0.406986 2 1 0 0.614853 0.690906 -0.145611 3 1 0 0.656389 1.688857 1.382620 4 6 0 -0.714798 2.307825 -0.072390 5 6 0 -1.361004 2.144046 -1.425013 6 1 0 -1.087404 3.124599 0.523302 7 1 0 -2.431875 2.016246 -1.297282 8 1 0 -0.979787 1.259700 -1.922353 9 6 0 -1.127605 3.389053 -2.321279 10 1 0 -1.764643 3.318978 -3.196186 11 1 0 -1.428537 4.277553 -1.770646 12 6 0 0.313752 3.521118 -2.746267 13 6 0 0.713806 3.670454 -3.990923 14 1 0 1.036627 3.480062 -1.949742 15 1 0 1.753030 3.768515 -4.241740 16 1 0 0.022092 3.699158 -4.813123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074844 0.000000 3 H 1.074129 1.825684 0.000000 4 C 1.317663 2.094698 2.092923 0.000000 5 C 2.506196 2.766315 3.487101 1.507977 0.000000 6 H 2.074324 3.044337 2.416732 1.077407 2.198243 7 H 3.202398 3.516451 4.102004 2.129257 1.086008 8 H 2.641357 2.454224 3.712693 2.142696 1.083855 9 C 3.571191 3.879393 4.448839 2.529222 1.551712 10 H 4.492220 4.677047 5.429931 3.447130 2.163433 11 H 3.879937 4.436239 4.581632 2.696910 2.162377 12 C 3.729455 3.855408 4.530153 3.111207 2.539064 13 C 4.913920 4.865585 5.727563 4.387774 3.635746 14 H 3.161295 3.348458 3.802319 2.822424 2.794443 15 H 5.377610 5.248370 6.095984 5.060362 4.502227 16 H 5.656423 5.584497 6.544529 4.995334 3.976256 6 7 8 9 10 6 H 0.000000 7 H 2.520035 0.000000 8 H 3.077444 1.752609 0.000000 9 C 2.857130 2.152740 2.171437 0.000000 10 H 3.785635 2.397529 2.545442 1.084524 0.000000 11 H 2.589956 2.518783 3.054804 1.087745 1.750428 12 C 3.579183 3.450024 2.732414 1.508498 2.136121 13 C 4.890863 4.459531 3.599857 2.501538 2.626376 14 H 3.279300 3.820859 2.999447 2.197776 3.070290 15 H 5.584650 5.408669 4.375156 3.482846 3.697200 16 H 5.480742 4.606005 3.912961 2.761749 2.439558 11 12 13 14 15 11 H 0.000000 12 C 2.135322 0.000000 13 C 3.144493 1.315869 0.000000 14 H 2.597133 1.076423 2.075303 0.000000 15 H 4.060516 2.090254 1.073550 2.418614 0.000000 16 H 3.419873 2.094912 1.074851 3.045691 1.824125 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 2.312727 0.950604 -0.128483 2 1 0 2.126414 1.352757 -1.107692 3 1 0 3.044066 1.465163 0.466601 4 6 0 1.700712 -0.131830 0.307418 5 6 0 0.672960 -0.913381 -0.471620 6 1 0 1.934419 -0.519626 1.285068 7 1 0 1.010362 -1.939913 -0.580269 8 1 0 0.554446 -0.497668 -1.465541 9 6 0 -0.698364 -0.930940 0.254308 10 1 0 -1.344157 -1.656567 -0.227988 11 1 0 -0.546998 -1.261524 1.279486 12 6 0 -1.359797 0.424814 0.252245 13 6 0 -2.592132 0.653007 -0.148741 14 1 0 -0.748970 1.238185 0.604386 15 1 0 -3.020912 1.636873 -0.122953 16 1 0 -3.225306 -0.131326 -0.521861 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2749339 1.8845262 1.6298265 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3387266435 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= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\da1111\bgauchev2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.009681 -0.000111 0.005094 Ang= -1.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722888. 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) = -231.692480930 A.U. after 12 cycles NFock= 12 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 -0.001649695 0.000025172 0.001150165 2 1 0.000553199 0.000954258 -0.000464057 3 1 0.000166329 0.000136526 -0.000607070 4 6 0.000660070 -0.002961664 0.001409077 5 6 -0.000341000 0.001389517 0.000254667 6 1 0.000674546 0.000451790 -0.000684659 7 1 -0.000422764 -0.000376880 0.000752353 8 1 0.000327770 0.000488386 -0.000169149 9 6 -0.000663315 -0.000719431 -0.001490924 10 1 0.000489870 0.000746509 -0.000483553 11 1 0.000119203 -0.000522519 0.000292907 12 6 0.000066862 -0.000047916 0.001064350 13 6 0.000684459 -0.000533968 -0.000546069 14 1 -0.000569509 0.000843225 -0.000597270 15 1 0.000015066 -0.000392333 -0.000081624 16 1 -0.000111090 0.000519329 0.000200856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002961664 RMS 0.000793684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001558416 RMS 0.000515333 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -7.90D-04 DEPred=-1.11D-03 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 4.0363D+00 1.5735D+00 Trust test= 7.12D-01 RLast= 5.25D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00310 0.00463 0.01272 0.01788 Eigenvalues --- 0.02677 0.02681 0.03021 0.03742 0.04027 Eigenvalues --- 0.05239 0.05383 0.05798 0.08942 0.09179 Eigenvalues --- 0.12437 0.12927 0.14732 0.15939 0.15997 Eigenvalues --- 0.16039 0.16083 0.16452 0.18695 0.21940 Eigenvalues --- 0.22127 0.27625 0.28441 0.28601 0.36595 Eigenvalues --- 0.37089 0.37155 0.37191 0.37230 0.37230 Eigenvalues --- 0.37230 0.37243 0.37417 0.37555 0.53057 Eigenvalues --- 0.60689 0.85697 RFO step: Lambda=-2.90101261D-04 EMin= 2.14852504D-03 Quartic linear search produced a step of -0.09140. Iteration 1 RMS(Cart)= 0.05025799 RMS(Int)= 0.00126563 Iteration 2 RMS(Cart)= 0.00195979 RMS(Int)= 0.00002859 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00002856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03116 -0.00031 -0.00013 -0.00044 -0.00056 2.03060 R2 2.02981 -0.00047 -0.00025 -0.00154 -0.00179 2.02802 R3 2.49002 -0.00130 -0.00029 -0.00216 -0.00245 2.48757 R4 2.84966 0.00074 0.00108 0.00064 0.00171 2.85138 R5 2.03600 -0.00027 -0.00030 -0.00025 -0.00055 2.03545 R6 2.05226 0.00055 0.00000 0.00111 0.00111 2.05337 R7 2.04819 -0.00021 -0.00012 -0.00001 -0.00012 2.04807 R8 2.93231 0.00087 0.00169 -0.00036 0.00134 2.93365 R9 2.04945 0.00005 0.00020 -0.00083 -0.00062 2.04883 R10 2.05554 -0.00031 -0.00016 -0.00009 -0.00025 2.05529 R11 2.85065 0.00010 0.00044 -0.00037 0.00007 2.85072 R12 2.48663 0.00054 -0.00009 0.00173 0.00164 2.48827 R13 2.03414 -0.00086 -0.00076 -0.00155 -0.00231 2.03183 R14 2.02872 0.00000 0.00001 -0.00005 -0.00004 2.02868 R15 2.03117 -0.00007 0.00005 -0.00031 -0.00026 2.03092 A1 2.03030 0.00009 -0.00020 0.00170 0.00137 2.03168 A2 2.12731 -0.00031 0.00013 -0.00366 -0.00365 2.12366 A3 2.12527 0.00025 0.00009 0.00260 0.00257 2.12784 A4 2.17902 0.00082 0.00189 -0.00131 0.00055 2.17956 A5 2.08876 -0.00022 -0.00061 0.00048 -0.00017 2.08859 A6 2.01537 -0.00060 -0.00130 0.00096 -0.00037 2.01499 A7 1.90693 -0.00083 0.00013 -0.00679 -0.00671 1.90022 A8 1.92782 -0.00042 -0.00102 -0.00286 -0.00387 1.92395 A9 1.94604 0.00156 0.00201 0.00830 0.01030 1.95634 A10 1.88050 0.00033 0.00052 0.00105 0.00157 1.88207 A11 1.88670 0.00038 -0.00064 0.00641 0.00579 1.89248 A12 1.91422 -0.00104 -0.00105 -0.00615 -0.00718 1.90704 A13 1.90262 0.00096 0.00054 0.00390 0.00445 1.90707 A14 1.89798 -0.00025 -0.00138 -0.00023 -0.00163 1.89635 A15 1.95702 -0.00056 0.00218 -0.00365 -0.00147 1.95555 A16 1.87407 -0.00006 0.00014 0.00162 0.00177 1.87584 A17 1.91732 -0.00032 -0.00037 -0.00377 -0.00411 1.91320 A18 1.91288 0.00026 -0.00121 0.00239 0.00117 1.91405 A19 2.17355 0.00037 0.00010 0.00027 0.00037 2.17392 A20 2.01512 -0.00011 0.00008 0.00092 0.00100 2.01613 A21 2.09450 -0.00026 -0.00022 -0.00128 -0.00149 2.09300 A22 2.12428 0.00016 0.00001 0.00089 0.00090 2.12518 A23 2.13049 -0.00024 0.00020 -0.00188 -0.00168 2.12881 A24 2.02841 0.00007 -0.00020 0.00099 0.00078 2.02920 D1 -0.01914 0.00071 0.00220 0.01634 0.01854 -0.00060 D2 3.11240 0.00125 0.00546 0.03286 0.03832 -3.13246 D3 -3.13311 -0.00064 -0.00185 -0.01229 -0.01414 3.13593 D4 -0.00157 -0.00011 0.00141 0.00423 0.00565 0.00408 D5 2.12941 -0.00013 0.01265 0.00104 0.01371 2.14313 D6 0.06378 0.00023 0.01254 0.00562 0.01815 0.08193 D7 -2.06937 0.00078 0.01321 0.00976 0.02296 -2.04641 D8 -1.00251 -0.00065 0.00951 -0.01486 -0.00533 -1.00784 D9 -3.06814 -0.00029 0.00940 -0.01028 -0.00089 -3.06903 D10 1.08190 0.00026 0.01008 -0.00614 0.00392 1.08582 D11 -2.94632 -0.00038 -0.00764 0.00420 -0.00346 -2.94979 D12 -0.90819 -0.00006 -0.00795 0.00817 0.00021 -0.90798 D13 1.20994 -0.00027 -0.00903 0.00867 -0.00037 1.20957 D14 -0.84996 -0.00021 -0.00666 0.00499 -0.00166 -0.85163 D15 1.18817 0.00011 -0.00697 0.00896 0.00201 1.19018 D16 -2.97688 -0.00010 -0.00806 0.00945 0.00143 -2.97546 D17 1.19590 -0.00017 -0.00696 0.00650 -0.00047 1.19543 D18 -3.04915 0.00015 -0.00727 0.01048 0.00320 -3.04595 D19 -0.93102 -0.00006 -0.00836 0.01097 0.00262 -0.92840 D20 2.23363 0.00012 0.01490 -0.11239 -0.09750 2.13614 D21 -0.90151 0.00015 0.01158 -0.09781 -0.08622 -0.98773 D22 0.11513 -0.00050 0.01298 -0.11228 -0.09931 0.01582 D23 -3.02001 -0.00047 0.00966 -0.09769 -0.08803 -3.10804 D24 -1.94001 -0.00038 0.01373 -0.11345 -0.09971 -2.03972 D25 1.20804 -0.00035 0.01042 -0.09886 -0.08844 1.11960 D26 3.13245 0.00036 -0.00125 0.01717 0.01592 -3.13481 D27 -0.01150 0.00048 -0.00130 0.02138 0.02007 0.00858 D28 -0.01586 0.00033 0.00220 0.00198 0.00419 -0.01168 D29 3.12337 0.00045 0.00215 0.00618 0.00834 3.13171 Item Value Threshold Converged? Maximum Force 0.001558 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.223328 0.001800 NO RMS Displacement 0.050416 0.001200 NO Predicted change in Energy=-1.611706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240003 1.521973 0.386977 2 1 0 0.648608 0.719828 -0.199755 3 1 0 0.664002 1.663686 1.362611 4 6 0 -0.724892 2.291438 -0.070974 5 6 0 -1.363641 2.156970 -1.431359 6 1 0 -1.104742 3.091791 0.541665 7 1 0 -2.433595 2.015900 -1.304915 8 1 0 -0.972426 1.286344 -1.944741 9 6 0 -1.135068 3.415785 -2.310646 10 1 0 -1.766004 3.357041 -3.190386 11 1 0 -1.441405 4.294081 -1.747036 12 6 0 0.306852 3.559201 -2.730137 13 6 0 0.718614 3.621658 -3.979276 14 1 0 1.021463 3.593760 -1.927523 15 1 0 1.758651 3.717849 -4.227346 16 1 0 0.034102 3.580978 -4.806805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074546 0.000000 3 H 1.073182 1.825403 0.000000 4 C 1.316366 2.091184 2.092431 0.000000 5 C 2.506241 2.762494 3.487254 1.508884 0.000000 6 H 2.072823 3.041406 2.417001 1.077115 2.198577 7 H 3.202279 3.521528 4.103030 2.125605 1.086596 8 H 2.638639 2.448197 3.709294 2.140675 1.083790 9 C 3.571346 3.860770 4.449642 2.539395 1.552419 10 H 4.493225 4.661450 5.431589 3.456900 2.167082 11 H 3.881460 4.420127 4.584935 2.707980 2.161700 12 C 3.724402 3.818596 4.524502 3.121357 2.538430 13 C 4.868462 4.765533 5.689674 4.373560 3.601802 14 H 3.203107 3.373972 3.831180 2.862267 2.828297 15 H 5.331054 5.142160 6.055200 5.047580 4.472425 16 H 5.590820 5.457903 6.491107 4.966597 3.921112 6 7 8 9 10 6 H 0.000000 7 H 2.516595 0.000000 8 H 3.075607 1.754037 0.000000 9 C 2.870813 2.158089 2.166761 0.000000 10 H 3.799451 2.408182 2.543459 1.084193 0.000000 11 H 2.607105 2.523891 3.050494 1.087614 1.751191 12 C 3.593850 3.452983 2.723835 1.508534 2.132939 13 C 4.903498 4.434759 3.528829 2.502568 2.620247 14 H 3.296909 3.848988 3.049599 2.197517 3.069337 15 H 5.597716 5.386293 4.310600 3.484047 3.691701 16 H 5.490210 4.560947 3.803926 2.761351 2.429679 11 12 13 14 15 11 H 0.000000 12 C 2.136103 0.000000 13 C 3.178164 1.316737 0.000000 14 H 2.566855 1.075199 2.074172 0.000000 15 H 4.089539 2.091536 1.073531 2.418270 0.000000 16 H 3.470997 2.094616 1.074716 3.043897 1.824438 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 2.295378 0.961278 -0.129203 2 1 0 2.056194 1.402699 -1.079249 3 1 0 3.032897 1.470175 0.461398 4 6 0 1.709649 -0.141389 0.287772 5 6 0 0.661556 -0.906065 -0.482618 6 1 0 1.968038 -0.551336 1.249726 7 1 0 1.004727 -1.927260 -0.624337 8 1 0 0.519839 -0.464552 -1.462201 9 6 0 -0.699233 -0.944650 0.263552 10 1 0 -1.354600 -1.657444 -0.224192 11 1 0 -0.529725 -1.297909 1.278135 12 6 0 -1.362654 0.409636 0.301683 13 6 0 -2.563956 0.666446 -0.172362 14 1 0 -0.778596 1.199333 0.739072 15 1 0 -2.990953 1.650359 -0.127001 16 1 0 -3.172267 -0.095606 -0.624301 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1438218 1.9023675 1.6432199 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4256680853 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= 9.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\da1111\bgauchev2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007362 -0.001063 -0.000200 Ang= -0.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722902. 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) = -231.692627327 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 0.000594556 0.000212545 -0.000398625 2 1 -0.000167672 -0.000273361 0.000297045 3 1 -0.000066337 -0.000062797 0.000226361 4 6 0.000920490 0.000347936 -0.000307663 5 6 -0.000403727 -0.000419679 0.000258739 6 1 -0.000344472 -0.000090550 -0.000012845 7 1 -0.000169865 0.000007424 -0.000244280 8 1 -0.000112939 0.000096756 -0.000049820 9 6 -0.000243039 0.000683619 -0.000256633 10 1 -0.000137809 0.000067583 -0.000121522 11 1 0.000031315 -0.000236755 -0.000088750 12 6 0.000272462 -0.000662715 0.000029031 13 6 -0.000105827 0.000008814 0.000615795 14 1 0.000028578 0.000323783 0.000056124 15 1 -0.000033669 -0.000102365 0.000018912 16 1 -0.000062044 0.000099761 -0.000021869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920490 RMS 0.000297659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228842 RMS 0.000301216 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.46D-04 DEPred=-1.61D-04 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 4.0363D+00 7.1362D-01 Trust test= 9.08D-01 RLast= 2.38D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00198 0.00317 0.00445 0.01288 0.01878 Eigenvalues --- 0.02608 0.02682 0.03397 0.03889 0.04035 Eigenvalues --- 0.05236 0.05331 0.05697 0.09094 0.09214 Eigenvalues --- 0.12413 0.12846 0.14946 0.15949 0.15984 Eigenvalues --- 0.16012 0.16117 0.16445 0.18730 0.21439 Eigenvalues --- 0.22193 0.27453 0.28447 0.28589 0.36561 Eigenvalues --- 0.37111 0.37157 0.37180 0.37224 0.37230 Eigenvalues --- 0.37238 0.37250 0.37303 0.37576 0.53031 Eigenvalues --- 0.60798 0.88496 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.34322546D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95528 0.04472 Iteration 1 RMS(Cart)= 0.01824934 RMS(Int)= 0.00015188 Iteration 2 RMS(Cart)= 0.00022221 RMS(Int)= 0.00000932 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03060 -0.00002 0.00003 -0.00024 -0.00021 2.03039 R2 2.02802 0.00017 0.00008 -0.00060 -0.00052 2.02750 R3 2.48757 0.00038 0.00011 -0.00054 -0.00043 2.48714 R4 2.85138 0.00023 -0.00008 0.00224 0.00217 2.85354 R5 2.03545 0.00005 0.00002 0.00001 0.00003 2.03548 R6 2.05337 0.00014 -0.00005 0.00044 0.00039 2.05376 R7 2.04807 -0.00009 0.00001 -0.00031 -0.00030 2.04776 R8 2.93365 -0.00002 -0.00006 0.00095 0.00089 2.93454 R9 2.04883 0.00018 0.00003 0.00022 0.00025 2.04908 R10 2.05529 -0.00025 0.00001 -0.00082 -0.00081 2.05449 R11 2.85072 -0.00013 0.00000 -0.00009 -0.00009 2.85063 R12 2.48827 -0.00064 -0.00007 -0.00034 -0.00041 2.48786 R13 2.03183 0.00007 0.00010 -0.00104 -0.00094 2.03089 R14 2.02868 -0.00005 0.00000 -0.00015 -0.00015 2.02853 R15 2.03092 0.00005 0.00001 0.00006 0.00007 2.03099 A1 2.03168 -0.00010 -0.00006 -0.00024 -0.00034 2.03134 A2 2.12366 0.00026 0.00016 0.00099 0.00112 2.12478 A3 2.12784 -0.00016 -0.00011 -0.00068 -0.00083 2.12701 A4 2.17956 0.00049 -0.00002 0.00623 0.00618 2.18574 A5 2.08859 -0.00004 0.00001 -0.00200 -0.00202 2.08657 A6 2.01499 -0.00046 0.00002 -0.00413 -0.00414 2.01085 A7 1.90022 0.00065 0.00030 0.00053 0.00083 1.90105 A8 1.92395 0.00023 0.00017 0.00000 0.00017 1.92412 A9 1.95634 -0.00107 -0.00046 0.00158 0.00112 1.95746 A10 1.88207 -0.00017 -0.00007 0.00007 0.00000 1.88207 A11 1.89248 0.00015 -0.00026 0.00066 0.00040 1.89288 A12 1.90704 0.00025 0.00032 -0.00286 -0.00254 1.90450 A13 1.90707 0.00036 -0.00020 0.00203 0.00183 1.90890 A14 1.89635 0.00031 0.00007 -0.00056 -0.00049 1.89587 A15 1.95555 -0.00123 0.00007 -0.00316 -0.00309 1.95246 A16 1.87584 -0.00018 -0.00008 0.00078 0.00070 1.87653 A17 1.91320 0.00054 0.00018 0.00033 0.00051 1.91372 A18 1.91405 0.00024 -0.00005 0.00073 0.00068 1.91473 A19 2.17392 -0.00002 -0.00002 -0.00067 -0.00069 2.17323 A20 2.01613 0.00002 -0.00004 0.00159 0.00155 2.01768 A21 2.09300 0.00000 0.00007 -0.00088 -0.00081 2.09219 A22 2.12518 0.00000 -0.00004 0.00016 0.00012 2.12530 A23 2.12881 -0.00003 0.00008 -0.00058 -0.00050 2.12830 A24 2.02920 0.00002 -0.00004 0.00042 0.00038 2.02958 D1 -0.00060 -0.00028 -0.00083 -0.00310 -0.00393 -0.00453 D2 -3.13246 -0.00040 -0.00171 -0.01746 -0.01918 3.13154 D3 3.13593 0.00021 0.00063 0.01266 0.01330 -3.13395 D4 0.00408 0.00009 -0.00025 -0.00170 -0.00196 0.00212 D5 2.14313 0.00007 -0.00061 0.00317 0.00256 2.14568 D6 0.08193 -0.00024 -0.00081 0.00277 0.00196 0.08389 D7 -2.04641 0.00002 -0.00103 0.00534 0.00432 -2.04209 D8 -1.00784 0.00019 0.00024 0.01700 0.01723 -0.99060 D9 -3.06903 -0.00013 0.00004 0.01660 0.01664 -3.05240 D10 1.08582 0.00014 -0.00018 0.01917 0.01899 1.10481 D11 -2.94979 -0.00030 0.00015 -0.01785 -0.01769 -2.96748 D12 -0.90798 -0.00015 -0.00001 -0.01610 -0.01611 -0.92409 D13 1.20957 -0.00042 0.00002 -0.01758 -0.01756 1.19200 D14 -0.85163 -0.00006 0.00007 -0.01577 -0.01569 -0.86732 D15 1.19018 0.00010 -0.00009 -0.01402 -0.01411 1.17606 D16 -2.97546 -0.00018 -0.00006 -0.01550 -0.01557 -2.99103 D17 1.19543 -0.00004 0.00002 -0.01690 -0.01688 1.17855 D18 -3.04595 0.00011 -0.00014 -0.01516 -0.01530 -3.06125 D19 -0.92840 -0.00016 -0.00012 -0.01664 -0.01675 -0.94515 D20 2.13614 0.00008 0.00436 -0.02839 -0.02403 2.11211 D21 -0.98773 -0.00001 0.00386 -0.03103 -0.02717 -1.01490 D22 0.01582 0.00008 0.00444 -0.02909 -0.02465 -0.00882 D23 -3.10804 -0.00002 0.00394 -0.03173 -0.02779 -3.13583 D24 -2.03972 -0.00017 0.00446 -0.03066 -0.02620 -2.06592 D25 1.11960 -0.00027 0.00396 -0.03330 -0.02935 1.09025 D26 -3.13481 0.00003 -0.00071 0.00398 0.00327 -3.13155 D27 0.00858 0.00004 -0.00090 0.00512 0.00422 0.01280 D28 -0.01168 0.00014 -0.00019 0.00675 0.00656 -0.00512 D29 3.13171 0.00014 -0.00037 0.00789 0.00752 3.13923 Item Value Threshold Converged? Maximum Force 0.001229 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.075932 0.001800 NO RMS Displacement 0.018300 0.001200 NO Predicted change in Energy=-2.774021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252132 1.521636 0.374764 2 1 0 0.656912 0.718088 -0.212494 3 1 0 0.672441 1.656246 1.352696 4 6 0 -0.716195 2.289950 -0.077183 5 6 0 -1.368314 2.162738 -1.433188 6 1 0 -1.102069 3.079811 0.545258 7 1 0 -2.437831 2.024570 -1.298341 8 1 0 -0.984398 1.293358 -1.953804 9 6 0 -1.142419 3.422840 -2.312156 10 1 0 -1.768084 3.361959 -3.195672 11 1 0 -1.454908 4.299136 -1.749634 12 6 0 0.301698 3.570151 -2.722468 13 6 0 0.722995 3.606629 -3.969223 14 1 0 1.009410 3.633942 -1.916204 15 1 0 1.764249 3.703939 -4.211344 16 1 0 0.044904 3.543291 -4.800655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074435 0.000000 3 H 1.072907 1.824884 0.000000 4 C 1.316138 2.091526 2.091517 0.000000 5 C 2.511085 2.771037 3.490324 1.510031 0.000000 6 H 2.071433 3.040714 2.413997 1.077131 2.196852 7 H 3.207510 3.530353 4.103346 2.127365 1.086803 8 H 2.646383 2.461096 3.716146 2.141689 1.083629 9 C 3.574756 3.868055 4.454852 2.541694 1.552891 10 H 4.496228 4.665834 5.436291 3.461307 2.168939 11 H 3.891215 4.432436 4.597274 2.716545 2.161443 12 C 3.713720 3.815810 4.517460 3.110074 2.536138 13 C 4.841398 4.739309 5.668278 4.353492 3.590247 14 H 3.206843 3.395451 3.835432 2.857627 2.837485 15 H 5.299182 5.111976 6.028568 5.024267 4.461659 16 H 5.560126 5.422873 6.466720 4.945840 3.904222 6 7 8 9 10 6 H 0.000000 7 H 2.509313 0.000000 8 H 3.074178 1.754072 0.000000 9 C 2.878212 2.158951 2.165197 0.000000 10 H 3.810214 2.415995 2.536830 1.084326 0.000000 11 H 2.622551 2.518621 3.049224 1.087187 1.751401 12 C 3.590129 3.452822 2.725559 1.508486 2.133369 13 C 4.897850 4.430276 3.511172 2.501884 2.619870 14 H 3.290015 3.854258 3.074901 2.198115 3.070095 15 H 5.588432 5.381760 4.296795 3.483483 3.691330 16 H 5.487180 4.553756 3.771766 2.759868 2.428122 11 12 13 14 15 11 H 0.000000 12 C 2.136233 0.000000 13 C 3.185814 1.316518 0.000000 14 H 2.557947 1.074703 2.073081 0.000000 15 H 4.096004 2.091340 1.073453 2.417094 0.000000 16 H 3.482739 2.094165 1.074755 3.042786 1.824622 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 2.285436 0.967576 -0.129523 2 1 0 2.048196 1.409914 -1.079503 3 1 0 3.029332 1.470123 0.458010 4 6 0 1.703886 -0.138386 0.283838 5 6 0 0.657566 -0.911458 -0.482822 6 1 0 1.975311 -0.556434 1.238707 7 1 0 1.005063 -1.931698 -0.622453 8 1 0 0.511250 -0.473587 -1.463186 9 6 0 -0.703454 -0.953565 0.263716 10 1 0 -1.363176 -1.657968 -0.230598 11 1 0 -0.534149 -1.317441 1.274115 12 6 0 -1.358296 0.404399 0.315186 13 6 0 -2.547070 0.678593 -0.179641 14 1 0 -0.781303 1.180807 0.783434 15 1 0 -2.967680 1.664776 -0.126441 16 1 0 -3.151255 -0.071444 -0.656614 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0554277 1.9171472 1.6513887 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5031883385 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\da1111\bgauchev2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001562 0.000005 0.000596 Ang= -0.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722928. 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) = -231.692642080 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 -0.000262467 -0.000882757 -0.000584743 2 1 0.000293907 0.000110037 -0.000096552 3 1 0.000308837 0.000264462 0.000232059 4 6 -0.000964234 0.000624575 -0.000005999 5 6 0.000333849 -0.000753099 0.000041511 6 1 0.000209939 0.000444090 -0.000145654 7 1 0.000059708 0.000038307 -0.000041062 8 1 -0.000009340 -0.000093140 -0.000011969 9 6 0.000154076 0.000534816 0.000277720 10 1 -0.000141040 -0.000156528 0.000088078 11 1 -0.000014117 0.000044171 -0.000033905 12 6 0.000011614 -0.000025417 -0.000288354 13 6 -0.000143607 0.000054342 0.000297816 14 1 0.000137855 -0.000126765 0.000354671 15 1 0.000000021 0.000044730 -0.000024775 16 1 0.000024999 -0.000121824 -0.000058842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964234 RMS 0.000310119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001216039 RMS 0.000282208 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.48D-05 DEPred=-2.77D-05 R= 5.32D-01 TightC=F SS= 1.41D+00 RLast= 9.15D-02 DXNew= 4.0363D+00 2.7436D-01 Trust test= 5.32D-01 RLast= 9.15D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00200 0.00337 0.00458 0.01304 0.01920 Eigenvalues --- 0.02638 0.02694 0.03725 0.04015 0.04263 Eigenvalues --- 0.05214 0.05317 0.05538 0.09105 0.09198 Eigenvalues --- 0.12424 0.12860 0.14916 0.15921 0.15961 Eigenvalues --- 0.16003 0.16105 0.16437 0.19217 0.21213 Eigenvalues --- 0.22178 0.26880 0.28435 0.28848 0.36445 Eigenvalues --- 0.37086 0.37149 0.37191 0.37214 0.37231 Eigenvalues --- 0.37236 0.37246 0.37310 0.37562 0.53276 Eigenvalues --- 0.61449 0.90714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-7.42476624D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68420 0.32740 -0.01159 Iteration 1 RMS(Cart)= 0.00430911 RMS(Int)= 0.00001218 Iteration 2 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03039 0.00008 0.00006 -0.00003 0.00003 2.03042 R2 2.02750 0.00037 0.00014 0.00023 0.00037 2.02787 R3 2.48714 0.00039 0.00011 0.00004 0.00015 2.48729 R4 2.85354 -0.00067 -0.00066 0.00010 -0.00057 2.85298 R5 2.03548 0.00017 -0.00002 0.00006 0.00004 2.03552 R6 2.05376 -0.00007 -0.00011 -0.00005 -0.00016 2.05360 R7 2.04776 0.00008 0.00009 -0.00014 -0.00004 2.04772 R8 2.93454 -0.00014 -0.00027 0.00063 0.00037 2.93491 R9 2.04908 0.00002 -0.00009 0.00013 0.00004 2.04912 R10 2.05449 0.00002 0.00025 -0.00049 -0.00023 2.05425 R11 2.85063 -0.00006 0.00003 0.00009 0.00012 2.85075 R12 2.48786 -0.00024 0.00015 -0.00030 -0.00015 2.48771 R13 2.03089 0.00035 0.00027 -0.00005 0.00022 2.03111 R14 2.02853 0.00001 0.00005 -0.00007 -0.00002 2.02851 R15 2.03099 0.00004 -0.00003 0.00008 0.00005 2.03105 A1 2.03134 -0.00003 0.00012 -0.00021 -0.00009 2.03125 A2 2.12478 0.00016 -0.00039 0.00099 0.00060 2.12538 A3 2.12701 -0.00012 0.00029 -0.00076 -0.00047 2.12654 A4 2.18574 -0.00083 -0.00195 0.00074 -0.00121 2.18454 A5 2.08657 0.00050 0.00064 0.00042 0.00106 2.08763 A6 2.01085 0.00033 0.00130 -0.00115 0.00016 2.01101 A7 1.90105 0.00045 -0.00034 0.00070 0.00036 1.90141 A8 1.92412 0.00029 -0.00010 0.00103 0.00094 1.92506 A9 1.95746 -0.00122 -0.00024 -0.00165 -0.00189 1.95558 A10 1.88207 -0.00017 0.00002 0.00013 0.00015 1.88222 A11 1.89288 0.00025 -0.00006 -0.00036 -0.00042 1.89246 A12 1.90450 0.00042 0.00072 0.00018 0.00090 1.90540 A13 1.90890 -0.00005 -0.00053 -0.00013 -0.00065 1.90825 A14 1.89587 0.00023 0.00013 0.00035 0.00048 1.89635 A15 1.95246 -0.00056 0.00096 -0.00209 -0.00113 1.95132 A16 1.87653 -0.00007 -0.00020 0.00025 0.00005 1.87658 A17 1.91372 0.00039 -0.00021 0.00097 0.00076 1.91448 A18 1.91473 0.00006 -0.00020 0.00073 0.00054 1.91526 A19 2.17323 0.00005 0.00022 -0.00045 -0.00023 2.17300 A20 2.01768 -0.00017 -0.00048 0.00053 0.00005 2.01773 A21 2.09219 0.00012 0.00024 -0.00009 0.00015 2.09234 A22 2.12530 0.00000 -0.00003 -0.00003 -0.00006 2.12524 A23 2.12830 0.00005 0.00014 -0.00005 0.00009 2.12839 A24 2.02958 -0.00005 -0.00011 0.00009 -0.00003 2.02955 D1 -0.00453 0.00011 0.00145 -0.00050 0.00096 -0.00357 D2 3.13154 0.00042 0.00650 0.00188 0.00838 3.13993 D3 -3.13395 -0.00040 -0.00436 -0.00247 -0.00684 -3.14079 D4 0.00212 -0.00009 0.00068 -0.00010 0.00059 0.00271 D5 2.14568 0.00025 -0.00065 -0.00246 -0.00311 2.14258 D6 0.08389 0.00001 -0.00041 -0.00365 -0.00406 0.07983 D7 -2.04209 0.00010 -0.00110 -0.00348 -0.00458 -2.04667 D8 -0.99060 -0.00005 -0.00550 -0.00475 -0.01025 -1.00085 D9 -3.05240 -0.00029 -0.00527 -0.00594 -0.01120 -3.06360 D10 1.10481 -0.00020 -0.00595 -0.00577 -0.01172 1.09309 D11 -2.96748 -0.00007 0.00555 -0.00070 0.00485 -2.96263 D12 -0.92409 -0.00004 0.00509 -0.00028 0.00481 -0.91928 D13 1.19200 -0.00016 0.00554 -0.00046 0.00508 1.19708 D14 -0.86732 -0.00010 0.00494 -0.00109 0.00384 -0.86348 D15 1.17606 -0.00008 0.00448 -0.00067 0.00381 1.17987 D16 -2.99103 -0.00019 0.00493 -0.00085 0.00408 -2.98695 D17 1.17855 0.00008 0.00533 -0.00104 0.00429 1.18284 D18 -3.06125 0.00010 0.00487 -0.00062 0.00425 -3.05700 D19 -0.94515 -0.00001 0.00532 -0.00080 0.00453 -0.94063 D20 2.11211 -0.00007 0.00646 -0.00417 0.00229 2.11440 D21 -1.01490 -0.00003 0.00758 -0.00327 0.00431 -1.01059 D22 -0.00882 0.00010 0.00663 -0.00328 0.00335 -0.00548 D23 -3.13583 0.00014 0.00776 -0.00239 0.00537 -3.13047 D24 -2.06592 -0.00009 0.00712 -0.00460 0.00252 -2.06340 D25 1.09025 -0.00005 0.00824 -0.00370 0.00454 1.09479 D26 -3.13155 -0.00002 -0.00085 0.00172 0.00087 -3.13068 D27 0.01280 -0.00008 -0.00110 0.00039 -0.00071 0.01209 D28 -0.00512 -0.00006 -0.00202 0.00080 -0.00123 -0.00635 D29 3.13923 -0.00013 -0.00228 -0.00053 -0.00281 3.13642 Item Value Threshold Converged? Maximum Force 0.001216 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.015594 0.001800 NO RMS Displacement 0.004307 0.001200 NO Predicted change in Energy=-8.158452D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248900 1.520868 0.377019 2 1 0 0.654303 0.716287 -0.208424 3 1 0 0.672059 1.660546 1.353224 4 6 0 -0.717723 2.290028 -0.077363 5 6 0 -1.366949 2.160497 -1.434201 6 1 0 -1.099299 3.085997 0.539962 7 1 0 -2.436431 2.020544 -1.301634 8 1 0 -0.980425 1.292114 -1.954501 9 6 0 -1.141861 3.422476 -2.311025 10 1 0 -1.769074 3.362981 -3.193566 11 1 0 -1.453122 4.297930 -1.746753 12 6 0 0.302108 3.568543 -2.722537 13 6 0 0.721643 3.609210 -3.969673 14 1 0 1.011244 3.625690 -1.916873 15 1 0 1.762817 3.704602 -4.212853 16 1 0 0.042332 3.549969 -4.800448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074451 0.000000 3 H 1.073103 1.825016 0.000000 4 C 1.316218 2.091959 2.091488 0.000000 5 C 2.510102 2.770150 3.489591 1.509730 0.000000 6 H 2.072154 3.041501 2.414750 1.077152 2.196704 7 H 3.206018 3.528290 4.103728 2.127303 1.086717 8 H 2.645667 2.460223 3.715843 2.142077 1.083606 9 C 3.574341 3.869185 4.452126 2.539996 1.553086 10 H 4.496073 4.667849 5.434217 3.459376 2.168648 11 H 3.888362 4.431237 4.591519 2.712811 2.161882 12 C 3.715246 3.818399 4.515434 3.109920 2.535380 13 C 4.845451 4.745581 5.668596 4.354549 3.590210 14 H 3.205212 3.392761 3.830191 2.856066 2.834707 15 H 5.303543 5.118036 6.029024 5.025573 4.461009 16 H 5.564718 5.430557 6.467933 4.946986 3.904910 6 7 8 9 10 6 H 0.000000 7 H 2.512885 0.000000 8 H 3.074816 1.754081 0.000000 9 C 2.871090 2.158749 2.166013 0.000000 10 H 3.803229 2.413899 2.538846 1.084349 0.000000 11 H 2.612095 2.520222 3.049841 1.087063 1.751349 12 C 3.583392 3.451792 2.723398 1.508551 2.133991 13 C 4.891462 4.428965 3.510967 2.501726 2.620429 14 H 3.283550 3.852464 3.068181 2.198299 3.070689 15 H 5.582440 5.380050 4.294837 3.483346 3.691871 16 H 5.480746 4.552484 3.774037 2.759673 2.428627 11 12 13 14 15 11 H 0.000000 12 C 2.136584 0.000000 13 C 3.185171 1.316439 0.000000 14 H 2.560068 1.074819 2.073193 0.000000 15 H 4.095845 2.091226 1.073442 2.417151 0.000000 16 H 3.481506 2.094169 1.074784 3.042948 1.824623 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 2.287950 0.965047 -0.129476 2 1 0 2.052905 1.407529 -1.079954 3 1 0 3.027504 1.470053 0.461775 4 6 0 1.703527 -0.139283 0.284451 5 6 0 0.657238 -0.909962 -0.484065 6 1 0 1.966856 -0.553660 1.243204 7 1 0 1.003544 -1.930287 -0.625356 8 1 0 0.510604 -0.470450 -1.463621 9 6 0 -0.702759 -0.952290 0.264729 10 1 0 -1.361823 -1.658730 -0.227601 11 1 0 -0.531980 -1.313796 1.275597 12 6 0 -1.358154 0.405587 0.313231 13 6 0 -2.548682 0.676997 -0.178697 14 1 0 -0.779183 1.184628 0.774883 15 1 0 -2.969431 1.663273 -0.128626 16 1 0 -3.153721 -0.075134 -0.651337 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0696275 1.9157112 1.6511999 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5184934716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\da1111\bgauchev2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000269 0.000046 0.000072 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692651964 A.U. after 9 cycles NFock= 9 Conv=0.67D-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 0.000109828 -0.000346917 -0.000411657 2 1 0.000043804 -0.000028217 -0.000006424 3 1 0.000133276 0.000071549 0.000197891 4 6 -0.000386498 0.000521192 -0.000270083 5 6 -0.000020665 -0.000396145 0.000155394 6 1 0.000030291 0.000166184 0.000005632 7 1 -0.000026623 -0.000010437 -0.000030047 8 1 0.000009062 -0.000055239 0.000003506 9 6 0.000203233 0.000157239 0.000123691 10 1 -0.000028699 -0.000059682 0.000023625 11 1 -0.000031801 0.000063210 0.000035635 12 6 -0.000068787 -0.000076083 -0.000250834 13 6 -0.000066369 -0.000036016 0.000195628 14 1 0.000061043 0.000001318 0.000297853 15 1 0.000011712 0.000049188 -0.000036814 16 1 0.000027193 -0.000021144 -0.000032996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521192 RMS 0.000169814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000868160 RMS 0.000186750 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -9.88D-06 DEPred=-8.16D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 4.0363D+00 8.6037D-02 Trust test= 1.21D+00 RLast= 2.87D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00209 0.00342 0.00466 0.01310 0.01881 Eigenvalues --- 0.02665 0.02704 0.03770 0.04037 0.04725 Eigenvalues --- 0.05219 0.05308 0.05375 0.09077 0.09153 Eigenvalues --- 0.12454 0.12877 0.14928 0.15900 0.15987 Eigenvalues --- 0.16008 0.16246 0.16431 0.18943 0.21759 Eigenvalues --- 0.22291 0.25017 0.28336 0.28688 0.35877 Eigenvalues --- 0.37002 0.37169 0.37192 0.37217 0.37230 Eigenvalues --- 0.37236 0.37263 0.37342 0.37532 0.48537 Eigenvalues --- 0.53959 0.72414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-3.66800773D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44141 -0.36505 -0.08915 0.01279 Iteration 1 RMS(Cart)= 0.00437000 RMS(Int)= 0.00000588 Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03042 0.00004 0.00000 -0.00003 -0.00002 2.03040 R2 2.02787 0.00024 0.00015 0.00019 0.00034 2.02821 R3 2.48729 0.00031 0.00007 0.00002 0.00009 2.48738 R4 2.85298 -0.00043 -0.00011 -0.00055 -0.00065 2.85232 R5 2.03552 0.00012 0.00003 -0.00001 0.00002 2.03554 R6 2.05360 0.00002 -0.00006 0.00000 -0.00006 2.05354 R7 2.04772 0.00005 -0.00004 -0.00005 -0.00009 2.04763 R8 2.93491 -0.00012 0.00021 0.00069 0.00090 2.93581 R9 2.04912 0.00000 0.00005 -0.00014 -0.00010 2.04903 R10 2.05425 0.00008 -0.00016 0.00000 -0.00016 2.05409 R11 2.85075 -0.00009 0.00005 0.00008 0.00012 2.85087 R12 2.48771 -0.00013 -0.00012 0.00022 0.00010 2.48781 R13 2.03111 0.00026 0.00005 0.00008 0.00014 2.03125 R14 2.02851 0.00002 -0.00002 0.00005 0.00003 2.02855 R15 2.03105 0.00001 0.00003 -0.00002 0.00002 2.03106 A1 2.03125 -0.00002 -0.00008 0.00011 0.00003 2.03128 A2 2.12538 0.00004 0.00040 -0.00026 0.00013 2.12551 A3 2.12654 -0.00002 -0.00030 0.00015 -0.00016 2.12638 A4 2.18454 -0.00051 -0.00007 -0.00136 -0.00144 2.18310 A5 2.08763 0.00027 0.00032 0.00076 0.00107 2.08871 A6 2.01101 0.00024 -0.00024 0.00060 0.00035 2.01137 A7 1.90141 0.00037 0.00031 0.00039 0.00070 1.90210 A8 1.92506 0.00016 0.00048 -0.00042 0.00006 1.92511 A9 1.95558 -0.00087 -0.00088 -0.00080 -0.00168 1.95389 A10 1.88222 -0.00012 0.00005 0.00049 0.00054 1.88276 A11 1.89246 0.00022 -0.00023 0.00058 0.00035 1.89281 A12 1.90540 0.00028 0.00030 -0.00017 0.00013 1.90553 A13 1.90825 0.00002 -0.00021 -0.00025 -0.00046 1.90779 A14 1.89635 0.00011 0.00020 -0.00028 -0.00009 1.89627 A15 1.95132 -0.00033 -0.00072 0.00012 -0.00060 1.95072 A16 1.87658 -0.00003 0.00005 0.00031 0.00036 1.87694 A17 1.91448 0.00022 0.00043 -0.00008 0.00035 1.91483 A18 1.91526 0.00002 0.00027 0.00020 0.00047 1.91573 A19 2.17300 0.00014 -0.00016 0.00018 0.00002 2.17303 A20 2.01773 -0.00022 0.00013 -0.00047 -0.00034 2.01739 A21 2.09234 0.00009 0.00002 0.00028 0.00030 2.09264 A22 2.12524 0.00002 -0.00003 0.00009 0.00007 2.12531 A23 2.12839 0.00003 0.00002 0.00006 0.00008 2.12848 A24 2.02955 -0.00005 0.00001 -0.00016 -0.00015 2.02940 D1 -0.00357 -0.00004 -0.00011 -0.00005 -0.00017 -0.00374 D2 3.13993 0.00006 0.00175 0.00045 0.00220 -3.14106 D3 -3.14079 -0.00010 -0.00182 0.00098 -0.00084 3.14155 D4 0.00271 0.00000 0.00004 0.00148 0.00152 0.00423 D5 2.14258 0.00011 -0.00135 0.00019 -0.00116 2.14142 D6 0.07983 -0.00005 -0.00187 -0.00039 -0.00227 0.07756 D7 -2.04667 0.00008 -0.00198 0.00067 -0.00132 -2.04799 D8 -1.00085 0.00001 -0.00314 -0.00029 -0.00343 -1.00428 D9 -3.06360 -0.00015 -0.00366 -0.00088 -0.00454 -3.06813 D10 1.09309 -0.00002 -0.00377 0.00018 -0.00359 1.08950 D11 -2.96263 -0.00014 0.00083 -0.00543 -0.00460 -2.96723 D12 -0.91928 -0.00010 0.00089 -0.00536 -0.00447 -0.92376 D13 1.19708 -0.00022 0.00091 -0.00524 -0.00433 1.19276 D14 -0.86348 -0.00008 0.00052 -0.00507 -0.00455 -0.86803 D15 1.17987 -0.00004 0.00058 -0.00500 -0.00442 1.17545 D16 -2.98695 -0.00016 0.00059 -0.00487 -0.00428 -2.99122 D17 1.18284 0.00005 0.00061 -0.00425 -0.00364 1.17920 D18 -3.05700 0.00009 0.00067 -0.00418 -0.00351 -3.06051 D19 -0.94063 -0.00003 0.00068 -0.00405 -0.00337 -0.94399 D20 2.11440 0.00001 0.00042 -0.00242 -0.00200 2.11240 D21 -1.01059 -0.00001 0.00093 -0.00187 -0.00094 -1.01154 D22 -0.00548 0.00004 0.00087 -0.00212 -0.00126 -0.00673 D23 -3.13047 0.00003 0.00137 -0.00157 -0.00020 -3.13067 D24 -2.06340 -0.00006 0.00039 -0.00257 -0.00218 -2.06558 D25 1.09479 -0.00007 0.00089 -0.00202 -0.00113 1.09366 D26 -3.13068 -0.00005 0.00043 -0.00098 -0.00055 -3.13122 D27 0.01209 -0.00003 -0.00025 0.00057 0.00032 0.01241 D28 -0.00635 -0.00004 -0.00009 -0.00156 -0.00165 -0.00800 D29 3.13642 -0.00001 -0.00077 -0.00001 -0.00078 3.13564 Item Value Threshold Converged? Maximum Force 0.000868 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.010715 0.001800 NO RMS Displacement 0.004371 0.001200 NO Predicted change in Energy=-3.448712D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250053 1.520674 0.373050 2 1 0 0.651892 0.714551 -0.212709 3 1 0 0.677096 1.661064 1.347655 4 6 0 -0.716435 2.291433 -0.079035 5 6 0 -1.368810 2.160267 -1.433819 6 1 0 -1.093629 3.090484 0.537016 7 1 0 -2.438102 2.021009 -1.299250 8 1 0 -0.983196 1.291615 -1.954244 9 6 0 -1.143943 3.422431 -2.311278 10 1 0 -1.769424 3.360904 -3.194845 11 1 0 -1.457646 4.297631 -1.748130 12 6 0 0.300815 3.569629 -2.719848 13 6 0 0.723223 3.607661 -3.966154 14 1 0 1.007869 3.628934 -1.912413 15 1 0 1.764772 3.704502 -4.207224 16 1 0 0.045986 3.545494 -4.798419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074440 0.000000 3 H 1.073280 1.825174 0.000000 4 C 1.316264 2.092067 2.091588 0.000000 5 C 2.508899 2.768473 3.488773 1.509383 0.000000 6 H 2.072841 3.042037 2.415749 1.077162 2.196638 7 H 3.205168 3.526396 4.103672 2.127484 1.086686 8 H 2.643799 2.457532 3.714244 2.141776 1.083557 9 C 3.572887 3.868027 4.450437 2.538667 1.553562 10 H 4.493841 4.664664 5.432239 3.458442 2.168693 11 H 3.889361 4.432395 4.592656 2.712950 2.162176 12 C 3.710366 3.815819 4.508746 3.105233 2.535313 13 C 4.838192 4.739570 5.659323 4.349111 3.589466 14 H 3.200373 3.392543 3.822299 2.850160 2.834543 15 H 5.295506 5.112187 6.017920 5.019472 4.460467 16 H 5.557485 5.423108 6.459381 4.942322 3.903977 6 7 8 9 10 6 H 0.000000 7 H 2.514609 0.000000 8 H 3.074817 1.754361 0.000000 9 C 2.868014 2.159405 2.166492 0.000000 10 H 3.802185 2.415725 2.537558 1.084298 0.000000 11 H 2.609905 2.519085 3.050199 1.086978 1.751470 12 C 3.575083 3.452243 2.724734 1.508615 2.134262 13 C 4.883335 4.429877 3.510514 2.501845 2.620896 14 H 3.271991 3.851767 3.070692 2.198188 3.070802 15 H 5.572727 5.380948 4.295261 3.483503 3.692358 16 H 5.474726 4.554001 3.772070 2.759881 2.429246 11 12 13 14 15 11 H 0.000000 12 C 2.136915 0.000000 13 C 3.186202 1.316493 0.000000 14 H 2.559865 1.074893 2.073482 0.000000 15 H 4.096697 2.091327 1.073460 2.417595 0.000000 16 H 3.482942 2.094273 1.074793 3.043224 1.824560 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 2.284219 0.966123 -0.130574 2 1 0 2.050485 1.405100 -1.082986 3 1 0 3.021127 1.474849 0.461114 4 6 0 1.701059 -0.138036 0.285728 5 6 0 0.658207 -0.911597 -0.483883 6 1 0 1.960863 -0.548476 1.247142 7 1 0 1.006125 -1.931592 -0.623345 8 1 0 0.512096 -0.473120 -1.463928 9 6 0 -0.702716 -0.954267 0.264197 10 1 0 -1.361797 -1.658986 -0.230460 11 1 0 -0.532837 -1.318102 1.274290 12 6 0 -1.356277 0.404496 0.314597 13 6 0 -2.545195 0.678979 -0.179658 14 1 0 -0.776623 1.181522 0.778953 15 1 0 -2.964883 1.665627 -0.127650 16 1 0 -3.150333 -0.071014 -0.655574 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0509107 1.9203546 1.6541083 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5695773284 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= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\da1111\bgauchev2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000081 0.000114 -0.000056 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692657345 A.U. after 9 cycles NFock= 9 Conv=0.66D-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 0.000134762 -0.000162180 -0.000085099 2 1 -0.000010859 -0.000050380 0.000010283 3 1 0.000111186 0.000040117 0.000082082 4 6 -0.000184613 0.000290392 -0.000276005 5 6 -0.000013801 0.000028496 0.000015024 6 1 0.000000826 0.000043333 0.000084423 7 1 -0.000040124 -0.000005028 -0.000059552 8 1 -0.000009649 -0.000059449 -0.000015126 9 6 0.000152317 -0.000210096 0.000086882 10 1 -0.000031926 0.000009744 -0.000023775 11 1 -0.000017778 0.000101990 0.000048360 12 6 -0.000084701 -0.000124069 -0.000282588 13 6 -0.000077230 0.000056762 0.000252207 14 1 0.000045607 0.000061187 0.000196681 15 1 0.000009612 -0.000008790 -0.000018876 16 1 0.000016369 -0.000012029 -0.000014920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290392 RMS 0.000111761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000449441 RMS 0.000109833 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -5.38D-06 DEPred=-3.45D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 4.0363D+00 4.6752D-02 Trust test= 1.56D+00 RLast= 1.56D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00206 0.00361 0.00378 0.01306 0.01910 Eigenvalues --- 0.02677 0.02733 0.03483 0.04119 0.04549 Eigenvalues --- 0.04694 0.05312 0.05460 0.09065 0.09280 Eigenvalues --- 0.12337 0.12859 0.15122 0.15928 0.15995 Eigenvalues --- 0.16021 0.16306 0.16562 0.19250 0.22016 Eigenvalues --- 0.22202 0.24617 0.28346 0.29784 0.33294 Eigenvalues --- 0.36937 0.37181 0.37203 0.37216 0.37229 Eigenvalues --- 0.37237 0.37293 0.37447 0.37555 0.39073 Eigenvalues --- 0.53987 0.68834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.81478639D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83260 -0.59158 -0.07442 -0.17123 0.00464 Iteration 1 RMS(Cart)= 0.00764447 RMS(Int)= 0.00001479 Iteration 2 RMS(Cart)= 0.00002088 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03040 0.00003 -0.00004 0.00005 0.00001 2.03040 R2 2.02821 0.00012 0.00029 0.00008 0.00037 2.02857 R3 2.48738 0.00028 0.00005 0.00037 0.00042 2.48779 R4 2.85232 -0.00013 -0.00033 0.00008 -0.00025 2.85207 R5 2.03554 0.00008 0.00003 0.00013 0.00016 2.03570 R6 2.05354 0.00003 -0.00003 0.00000 -0.00003 2.05351 R7 2.04763 0.00005 -0.00014 0.00014 0.00000 2.04763 R8 2.93581 -0.00024 0.00098 -0.00079 0.00019 2.93600 R9 2.04903 0.00004 -0.00003 0.00005 0.00002 2.04905 R10 2.05409 0.00011 -0.00032 0.00036 0.00004 2.05413 R11 2.85087 -0.00013 0.00012 -0.00039 -0.00028 2.85059 R12 2.48781 -0.00022 -0.00003 -0.00027 -0.00030 2.48751 R13 2.03125 0.00018 0.00002 0.00028 0.00030 2.03155 R14 2.02855 0.00001 0.00000 0.00003 0.00003 2.02858 R15 2.03106 0.00000 0.00004 -0.00002 0.00002 2.03108 A1 2.03128 -0.00002 -0.00006 -0.00001 -0.00007 2.03121 A2 2.12551 0.00000 0.00046 -0.00032 0.00014 2.12565 A3 2.12638 0.00003 -0.00039 0.00033 -0.00006 2.12632 A4 2.18310 -0.00018 -0.00046 -0.00015 -0.00061 2.18249 A5 2.08871 0.00004 0.00082 -0.00065 0.00017 2.08888 A6 2.01137 0.00014 -0.00035 0.00080 0.00044 2.01181 A7 1.90210 0.00024 0.00084 0.00055 0.00139 1.90349 A8 1.92511 0.00007 0.00032 -0.00018 0.00014 1.92526 A9 1.95389 -0.00045 -0.00172 -0.00014 -0.00186 1.95203 A10 1.88276 -0.00008 0.00048 -0.00008 0.00039 1.88315 A11 1.89281 0.00009 0.00023 -0.00016 0.00007 1.89288 A12 1.90553 0.00015 -0.00006 0.00001 -0.00005 1.90548 A13 1.90779 0.00005 -0.00026 0.00032 0.00006 1.90785 A14 1.89627 0.00007 -0.00003 -0.00020 -0.00023 1.89604 A15 1.95072 -0.00018 -0.00128 0.00047 -0.00081 1.94991 A16 1.87694 -0.00003 0.00042 -0.00011 0.00031 1.87725 A17 1.91483 0.00012 0.00058 0.00023 0.00081 1.91564 A18 1.91573 -0.00003 0.00063 -0.00074 -0.00011 1.91562 A19 2.17303 0.00011 -0.00015 0.00028 0.00013 2.17316 A20 2.01739 -0.00015 -0.00002 -0.00044 -0.00046 2.01693 A21 2.09264 0.00004 0.00016 0.00018 0.00034 2.09298 A22 2.12531 0.00001 0.00006 0.00001 0.00006 2.12537 A23 2.12848 0.00002 0.00002 0.00008 0.00010 2.12857 A24 2.02940 -0.00003 -0.00007 -0.00009 -0.00016 2.02924 D1 -0.00374 -0.00006 -0.00065 -0.00050 -0.00115 -0.00489 D2 -3.14106 -0.00002 0.00048 -0.00008 0.00040 -3.14066 D3 3.14155 -0.00008 -0.00007 -0.00284 -0.00291 3.13864 D4 0.00423 -0.00004 0.00106 -0.00242 -0.00136 0.00287 D5 2.14142 0.00006 -0.00135 0.00280 0.00145 2.14287 D6 0.07756 -0.00003 -0.00262 0.00267 0.00005 0.07761 D7 -2.04799 0.00004 -0.00159 0.00287 0.00129 -2.04670 D8 -1.00428 0.00002 -0.00243 0.00239 -0.00004 -1.00432 D9 -3.06813 -0.00007 -0.00370 0.00226 -0.00144 -3.06958 D10 1.08950 0.00000 -0.00267 0.00246 -0.00021 1.08930 D11 -2.96723 -0.00010 -0.00559 -0.00228 -0.00788 -2.97511 D12 -0.92376 -0.00007 -0.00525 -0.00235 -0.00760 -0.93136 D13 1.19276 -0.00017 -0.00530 -0.00311 -0.00841 1.18435 D14 -0.86803 -0.00002 -0.00547 -0.00179 -0.00726 -0.87529 D15 1.17545 0.00001 -0.00512 -0.00186 -0.00698 1.16846 D16 -2.99122 -0.00009 -0.00518 -0.00262 -0.00780 -2.99902 D17 1.17920 0.00002 -0.00480 -0.00198 -0.00678 1.17242 D18 -3.06051 0.00005 -0.00446 -0.00204 -0.00650 -3.06701 D19 -0.94399 -0.00005 -0.00451 -0.00280 -0.00731 -0.95131 D20 2.11240 0.00003 -0.00466 0.00111 -0.00355 2.10884 D21 -1.01154 0.00000 -0.00387 -0.00075 -0.00462 -1.01616 D22 -0.00673 0.00001 -0.00389 0.00023 -0.00365 -0.01039 D23 -3.13067 -0.00003 -0.00310 -0.00162 -0.00472 -3.13539 D24 -2.06558 -0.00002 -0.00511 0.00067 -0.00445 -2.07003 D25 1.09366 -0.00005 -0.00432 -0.00119 -0.00551 1.08815 D26 -3.13122 -0.00001 0.00022 -0.00009 0.00013 -3.13109 D27 0.01241 -0.00003 0.00071 -0.00185 -0.00115 0.01127 D28 -0.00800 0.00003 -0.00060 0.00183 0.00124 -0.00676 D29 3.13564 0.00001 -0.00012 0.00007 -0.00004 3.13559 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.019677 0.001800 NO RMS Displacement 0.007650 0.001200 NO Predicted change in Energy=-3.254918D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253465 1.520917 0.366002 2 1 0 0.651034 0.713350 -0.220686 3 1 0 0.687086 1.663090 1.337652 4 6 0 -0.714457 2.292627 -0.082017 5 6 0 -1.372745 2.160746 -1.433719 6 1 0 -1.087027 3.093433 0.534718 7 1 0 -2.441929 2.023947 -1.295935 8 1 0 -0.990262 1.291271 -1.955077 9 6 0 -1.147501 3.422425 -2.311956 10 1 0 -1.770261 3.358896 -3.197316 11 1 0 -1.464194 4.297588 -1.750383 12 6 0 0.298456 3.571080 -2.715178 13 6 0 0.726068 3.604243 -3.959681 14 1 0 1.001635 3.636854 -1.904655 15 1 0 1.768426 3.702280 -4.196811 16 1 0 0.052729 3.535535 -4.794603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074443 0.000000 3 H 1.073473 1.825301 0.000000 4 C 1.316484 2.092346 2.091913 0.000000 5 C 2.508572 2.768047 3.488705 1.509249 0.000000 6 H 2.073208 3.042415 2.416208 1.077246 2.196880 7 H 3.206278 3.527073 4.105695 2.128367 1.086671 8 H 2.643293 2.456819 3.714002 2.141760 1.083557 9 C 3.570700 3.866164 4.447539 2.537045 1.553663 10 H 4.491198 4.660676 5.429571 3.457851 2.168837 11 H 3.890930 4.434064 4.593968 2.713930 2.162113 12 C 3.701197 3.809648 4.496319 3.097414 2.534579 13 C 4.824431 4.726835 5.641926 4.339554 3.587364 14 H 3.192621 3.391983 3.808836 2.841466 2.835199 15 H 5.279461 5.098219 5.996488 5.008329 4.458470 16 H 5.543539 5.407718 6.443059 4.933747 3.900969 6 7 8 9 10 6 H 0.000000 7 H 2.516118 0.000000 8 H 3.075099 1.754600 0.000000 9 C 2.866260 2.159534 2.166543 0.000000 10 H 3.803335 2.418362 2.535080 1.084310 0.000000 11 H 2.610350 2.516334 3.050321 1.087000 1.751695 12 C 3.565043 3.452185 2.726917 1.508469 2.134729 13 C 4.873178 4.430472 3.509140 2.501663 2.621651 14 H 3.257047 3.850993 3.077655 2.197876 3.071098 15 H 5.559826 5.381354 4.295194 3.483335 3.693129 16 H 5.467738 4.555096 3.766625 2.759870 2.430189 11 12 13 14 15 11 H 0.000000 12 C 2.136722 0.000000 13 C 3.187314 1.316335 0.000000 14 H 2.557476 1.075051 2.073676 0.000000 15 H 4.097466 2.091234 1.073476 2.417897 0.000000 16 H 3.485550 2.094195 1.074803 3.043434 1.824493 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 2.277252 0.968958 -0.132245 2 1 0 2.044484 1.403602 -1.086882 3 1 0 3.009376 1.483774 0.460464 4 6 0 1.697354 -0.136242 0.286542 5 6 0 0.658945 -0.915421 -0.483145 6 1 0 1.955779 -0.542065 1.250380 7 1 0 1.008771 -1.935293 -0.618562 8 1 0 0.513364 -0.480238 -1.464734 9 6 0 -0.702922 -0.957668 0.263450 10 1 0 -1.362840 -1.659782 -0.233814 11 1 0 -0.534481 -1.324390 1.272762 12 6 0 -1.352670 0.402641 0.316984 13 6 0 -2.538443 0.682917 -0.181140 14 1 0 -0.772774 1.175462 0.788367 15 1 0 -2.955371 1.670619 -0.126682 16 1 0 -3.143409 -0.062798 -0.663972 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0134097 1.9291510 1.6591719 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6567749424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\da1111\bgauchev2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000136 0.000111 -0.000049 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692660755 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056714 0.000124848 -0.000009306 2 1 -0.000036599 -0.000038154 0.000005943 3 1 -0.000010781 -0.000036716 -0.000005208 4 6 -0.000033512 -0.000051713 -0.000042676 5 6 0.000001039 0.000219007 -0.000045332 6 1 0.000016979 -0.000015068 0.000043092 7 1 -0.000019730 -0.000027944 -0.000002272 8 1 -0.000006012 -0.000051749 0.000008813 9 6 0.000090021 -0.000324030 0.000118172 10 1 0.000002359 0.000032827 -0.000028943 11 1 -0.000024674 0.000093428 0.000018133 12 6 -0.000069765 0.000084534 -0.000117301 13 6 0.000030659 -0.000058575 0.000048606 14 1 -0.000003699 0.000004625 0.000023814 15 1 0.000001948 0.000020443 -0.000012103 16 1 0.000005051 0.000024238 -0.000003431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324030 RMS 0.000073335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000122017 RMS 0.000035656 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -3.41D-06 DEPred=-3.25D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 4.0363D+00 7.6110D-02 Trust test= 1.05D+00 RLast= 2.54D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00204 0.00333 0.00358 0.01307 0.01847 Eigenvalues --- 0.02676 0.02737 0.03710 0.04165 0.04473 Eigenvalues --- 0.04718 0.05350 0.05478 0.09079 0.09342 Eigenvalues --- 0.12211 0.12879 0.15164 0.15934 0.15994 Eigenvalues --- 0.16028 0.16256 0.16514 0.19211 0.21648 Eigenvalues --- 0.22004 0.27849 0.28375 0.29686 0.33203 Eigenvalues --- 0.36990 0.37182 0.37209 0.37223 0.37229 Eigenvalues --- 0.37242 0.37288 0.37471 0.37891 0.38408 Eigenvalues --- 0.54009 0.68904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.98845219D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13628 -0.02658 -0.42829 0.24081 0.07777 Iteration 1 RMS(Cart)= 0.00185721 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03040 0.00001 0.00000 0.00003 0.00004 2.03044 R2 2.02857 -0.00001 0.00001 -0.00006 -0.00005 2.02852 R3 2.48779 -0.00003 0.00005 -0.00013 -0.00007 2.48772 R4 2.85207 -0.00001 -0.00009 0.00008 -0.00001 2.85206 R5 2.03570 0.00001 0.00001 0.00001 0.00002 2.03572 R6 2.05351 0.00002 0.00001 0.00001 0.00002 2.05353 R7 2.04763 0.00004 0.00003 0.00008 0.00010 2.04773 R8 2.93600 -0.00012 -0.00006 -0.00035 -0.00041 2.93559 R9 2.04905 0.00002 -0.00004 0.00010 0.00006 2.04911 R10 2.05413 0.00009 0.00013 0.00012 0.00024 2.05438 R11 2.85059 -0.00001 -0.00006 0.00002 -0.00003 2.85056 R12 2.48751 -0.00002 0.00005 -0.00012 -0.00007 2.48744 R13 2.03155 0.00002 0.00006 -0.00004 0.00002 2.03157 R14 2.02858 0.00001 0.00003 -0.00001 0.00001 2.02859 R15 2.03108 0.00000 -0.00002 0.00002 0.00000 2.03109 A1 2.03121 -0.00001 0.00005 -0.00010 -0.00005 2.03116 A2 2.12565 -0.00003 -0.00025 0.00011 -0.00014 2.12551 A3 2.12632 0.00004 0.00019 -0.00001 0.00018 2.12650 A4 2.18249 -0.00004 -0.00034 0.00009 -0.00024 2.18224 A5 2.08888 -0.00002 -0.00004 -0.00014 -0.00018 2.08870 A6 2.01181 0.00007 0.00037 0.00004 0.00042 2.01223 A7 1.90349 0.00001 0.00009 0.00000 0.00009 1.90358 A8 1.92526 -0.00004 -0.00029 0.00002 -0.00026 1.92499 A9 1.95203 0.00003 0.00008 0.00018 0.00026 1.95229 A10 1.88315 -0.00001 0.00006 -0.00032 -0.00026 1.88289 A11 1.89288 0.00000 0.00015 -0.00016 -0.00001 1.89287 A12 1.90548 0.00002 -0.00008 0.00025 0.00017 1.90565 A13 1.90785 -0.00001 0.00002 0.00004 0.00006 1.90792 A14 1.89604 -0.00001 -0.00016 0.00025 0.00009 1.89613 A15 1.94991 0.00012 0.00042 0.00028 0.00071 1.95062 A16 1.87725 0.00000 0.00001 -0.00035 -0.00034 1.87691 A17 1.91564 -0.00005 -0.00013 -0.00001 -0.00014 1.91550 A18 1.91562 -0.00006 -0.00019 -0.00024 -0.00043 1.91519 A19 2.17316 0.00008 0.00015 0.00016 0.00031 2.17346 A20 2.01693 -0.00006 -0.00024 0.00001 -0.00022 2.01670 A21 2.09298 -0.00002 0.00010 -0.00018 -0.00008 2.09290 A22 2.12537 0.00001 0.00003 0.00002 0.00005 2.12541 A23 2.12857 0.00000 0.00003 0.00000 0.00003 2.12860 A24 2.02924 -0.00001 -0.00006 -0.00002 -0.00008 2.02917 D1 -0.00489 -0.00004 -0.00017 -0.00103 -0.00120 -0.00609 D2 -3.14066 -0.00004 -0.00088 0.00017 -0.00071 -3.14137 D3 3.13864 0.00002 0.00065 -0.00023 0.00043 3.13906 D4 0.00287 0.00002 -0.00005 0.00097 0.00092 0.00379 D5 2.14287 -0.00002 0.00086 0.00007 0.00094 2.14381 D6 0.07761 0.00002 0.00090 0.00045 0.00135 0.07896 D7 -2.04670 0.00001 0.00115 -0.00001 0.00115 -2.04556 D8 -1.00432 -0.00002 0.00154 -0.00108 0.00046 -1.00386 D9 -3.06958 0.00002 0.00158 -0.00070 0.00088 -3.06870 D10 1.08930 0.00001 0.00183 -0.00116 0.00067 1.08997 D11 -2.97511 -0.00002 -0.00175 -0.00069 -0.00243 -2.97754 D12 -0.93136 -0.00003 -0.00181 -0.00094 -0.00275 -0.93410 D13 1.18435 -0.00003 -0.00187 -0.00090 -0.00277 1.18158 D14 -0.87529 0.00001 -0.00149 -0.00068 -0.00217 -0.87746 D15 1.16846 0.00000 -0.00155 -0.00093 -0.00249 1.16598 D16 -2.99902 -0.00001 -0.00162 -0.00089 -0.00251 -3.00153 D17 1.17242 0.00000 -0.00138 -0.00102 -0.00239 1.17003 D18 -3.06701 -0.00001 -0.00144 -0.00127 -0.00271 -3.06972 D19 -0.95131 -0.00001 -0.00150 -0.00122 -0.00273 -0.95403 D20 2.10884 0.00001 0.00044 -0.00055 -0.00011 2.10873 D21 -1.01616 0.00000 0.00001 0.00009 0.00010 -1.01606 D22 -0.01039 -0.00003 0.00021 -0.00078 -0.00057 -0.01095 D23 -3.13539 -0.00004 -0.00021 -0.00015 -0.00036 -3.13575 D24 -2.07003 0.00003 0.00039 -0.00021 0.00018 -2.06985 D25 1.08815 0.00003 -0.00004 0.00043 0.00039 1.08854 D26 -3.13109 -0.00002 -0.00057 0.00014 -0.00043 -3.13152 D27 0.01127 0.00002 -0.00022 0.00078 0.00055 0.01182 D28 -0.00676 -0.00002 -0.00013 -0.00051 -0.00065 -0.00741 D29 3.13559 0.00002 0.00022 0.00012 0.00034 3.13593 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.004525 0.001800 NO RMS Displacement 0.001857 0.001200 NO Predicted change in Energy=-3.238288D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.254335 1.520976 0.364554 2 1 0 0.650189 0.712750 -0.222422 3 1 0 0.689017 1.662513 1.335796 4 6 0 -0.713938 2.292937 -0.082157 5 6 0 -1.373679 2.161115 -1.433149 6 1 0 -1.085156 3.093975 0.535112 7 1 0 -2.442878 2.025390 -1.294347 8 1 0 -0.992657 1.290715 -1.954149 9 6 0 -1.148086 3.421739 -2.312428 10 1 0 -1.770017 3.357104 -3.198330 11 1 0 -1.465886 4.297539 -1.752224 12 6 0 0.298009 3.571579 -2.714649 13 6 0 0.726951 3.603878 -3.958678 14 1 0 1.000307 3.638837 -1.903470 15 1 0 1.769417 3.703232 -4.194811 16 1 0 0.054594 3.534005 -4.794295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074463 0.000000 3 H 1.073449 1.825267 0.000000 4 C 1.316445 2.092249 2.091962 0.000000 5 C 2.508375 2.767609 3.488607 1.509244 0.000000 6 H 2.073078 3.042287 2.416167 1.077258 2.197164 7 H 3.206454 3.526913 4.105862 2.128432 1.086681 8 H 2.642801 2.455985 3.713489 2.141609 1.083612 9 C 3.570143 3.865300 4.447399 2.537083 1.553447 10 H 4.490380 4.658974 5.429253 3.458076 2.168718 11 H 3.892199 4.434949 4.595958 2.715323 2.162086 12 C 3.699781 3.808954 4.494834 3.096608 2.534994 13 C 4.822051 4.724841 5.639307 4.338449 3.587827 14 H 3.191511 3.392711 3.807309 2.840293 2.835608 15 H 5.276886 5.096619 5.993280 5.006986 4.459142 16 H 5.541291 5.405204 6.440729 4.933066 3.901549 6 7 8 9 10 6 H 0.000000 7 H 2.516387 0.000000 8 H 3.075179 1.754489 0.000000 9 C 2.867033 2.159344 2.166515 0.000000 10 H 3.804848 2.418957 2.534214 1.084342 0.000000 11 H 2.612552 2.515317 3.050526 1.087129 1.751610 12 C 3.564015 3.452597 2.728832 1.508452 2.134638 13 C 4.872154 4.431490 3.510827 2.501815 2.621808 14 H 3.254645 3.850944 3.080284 2.197720 3.070950 15 H 5.558053 5.382497 4.297657 3.483451 3.693287 16 H 5.467654 4.556634 3.767693 2.760200 2.430556 11 12 13 14 15 11 H 0.000000 12 C 2.136494 0.000000 13 C 3.187184 1.316298 0.000000 14 H 2.557121 1.075062 2.073602 0.000000 15 H 4.097147 2.091232 1.073482 2.417834 0.000000 16 H 3.485547 2.094180 1.074804 3.043392 1.824456 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 2.275734 0.969813 -0.132769 2 1 0 2.043340 1.402556 -1.088383 3 1 0 3.007480 1.485938 0.459222 4 6 0 1.697003 -0.135573 0.287014 5 6 0 0.659599 -0.916415 -0.482334 6 1 0 1.955509 -0.539765 1.251528 7 1 0 1.009984 -1.936332 -0.616034 8 1 0 0.515044 -0.482774 -1.464818 9 6 0 -0.702876 -0.958239 0.262721 10 1 0 -1.362795 -1.659643 -0.235615 11 1 0 -0.535840 -1.326012 1.272024 12 6 0 -1.352417 0.402106 0.317343 13 6 0 -2.537570 0.683613 -0.181464 14 1 0 -0.772579 1.174113 0.790155 15 1 0 -2.954309 1.671328 -0.125681 16 1 0 -3.142667 -0.061241 -0.665461 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0065874 1.9304139 1.6597322 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6653342503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\da1111\bgauchev2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000118 0.000046 -0.000066 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661184 A.U. after 8 cycles NFock= 8 Conv=0.61D-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 0.000000374 -0.000033581 0.000031432 2 1 0.000002383 0.000000910 -0.000002511 3 1 0.000015811 0.000002449 -0.000004409 4 6 -0.000008786 0.000031144 -0.000037748 5 6 0.000009376 0.000097512 -0.000030725 6 1 -0.000007351 -0.000011878 0.000009752 7 1 -0.000015555 -0.000011097 -0.000000708 8 1 0.000005008 -0.000008819 0.000007010 9 6 0.000018644 -0.000089512 0.000045065 10 1 -0.000001235 0.000008736 -0.000010948 11 1 -0.000009363 0.000016564 0.000008856 12 6 -0.000020624 -0.000030663 -0.000007970 13 6 0.000005443 0.000028224 -0.000011044 14 1 0.000003034 0.000010851 0.000008513 15 1 0.000000428 -0.000002074 -0.000001295 16 1 0.000002412 -0.000008766 -0.000003270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097512 RMS 0.000024971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000070059 RMS 0.000012901 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -4.29D-07 DEPred=-3.24D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 8.41D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00203 0.00335 0.00367 0.01283 0.02032 Eigenvalues --- 0.02677 0.02820 0.03625 0.04146 0.04422 Eigenvalues --- 0.04907 0.05251 0.05386 0.08964 0.09107 Eigenvalues --- 0.11985 0.12902 0.15134 0.15930 0.15982 Eigenvalues --- 0.16015 0.16095 0.16391 0.19185 0.21489 Eigenvalues --- 0.22009 0.24055 0.28379 0.29443 0.33199 Eigenvalues --- 0.36718 0.37040 0.37183 0.37224 0.37228 Eigenvalues --- 0.37230 0.37246 0.37351 0.37516 0.38379 Eigenvalues --- 0.54344 0.69035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.71471761D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05518 0.00921 -0.15660 0.09026 0.00195 Iteration 1 RMS(Cart)= 0.00028440 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R2 2.02852 0.00000 -0.00001 0.00001 0.00000 2.02853 R3 2.48772 0.00004 0.00001 0.00005 0.00007 2.48779 R4 2.85206 0.00000 0.00004 -0.00008 -0.00003 2.85203 R5 2.03572 0.00000 0.00001 -0.00001 0.00000 2.03572 R6 2.05353 0.00002 0.00000 0.00004 0.00005 2.05358 R7 2.04773 0.00001 0.00001 0.00001 0.00002 2.04775 R8 2.93559 -0.00007 -0.00009 -0.00021 -0.00031 2.93528 R9 2.04911 0.00001 0.00001 0.00002 0.00003 2.04914 R10 2.05438 0.00002 0.00003 0.00005 0.00008 2.05446 R11 2.85056 -0.00001 -0.00003 0.00001 -0.00002 2.85054 R12 2.48744 0.00002 -0.00003 0.00006 0.00003 2.48747 R13 2.03157 0.00001 0.00001 0.00002 0.00003 2.03160 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03109 0.00000 0.00000 0.00001 0.00001 2.03109 A1 2.03116 -0.00001 -0.00001 -0.00002 -0.00003 2.03113 A2 2.12551 -0.00001 -0.00001 -0.00003 -0.00005 2.12547 A3 2.12650 0.00001 0.00002 0.00006 0.00008 2.12658 A4 2.18224 -0.00001 0.00008 -0.00017 -0.00009 2.18216 A5 2.08870 0.00000 -0.00010 0.00009 -0.00001 2.08869 A6 2.01223 0.00001 0.00002 0.00008 0.00010 2.01232 A7 1.90358 0.00000 0.00003 0.00004 0.00007 1.90364 A8 1.92499 -0.00002 -0.00001 -0.00020 -0.00021 1.92478 A9 1.95229 0.00002 0.00005 0.00007 0.00012 1.95241 A10 1.88289 0.00000 -0.00004 -0.00005 -0.00009 1.88281 A11 1.89287 0.00000 -0.00003 0.00010 0.00007 1.89295 A12 1.90565 0.00000 -0.00001 0.00005 0.00004 1.90568 A13 1.90792 0.00000 0.00005 0.00000 0.00005 1.90796 A14 1.89613 -0.00001 0.00000 0.00000 -0.00001 1.89613 A15 1.95062 0.00003 0.00004 0.00014 0.00018 1.95080 A16 1.87691 0.00000 -0.00003 -0.00008 -0.00011 1.87680 A17 1.91550 -0.00001 0.00001 -0.00009 -0.00007 1.91543 A18 1.91519 -0.00001 -0.00008 0.00002 -0.00005 1.91513 A19 2.17346 0.00001 0.00002 0.00006 0.00008 2.17355 A20 2.01670 -0.00001 -0.00001 -0.00005 -0.00006 2.01665 A21 2.09290 0.00000 -0.00001 0.00000 -0.00002 2.09288 A22 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A23 2.12860 0.00000 0.00000 0.00003 0.00003 2.12863 A24 2.02917 0.00000 0.00000 -0.00003 -0.00003 2.02914 D1 -0.00609 0.00001 -0.00013 0.00035 0.00022 -0.00587 D2 -3.14137 0.00000 -0.00023 0.00007 -0.00017 -3.14153 D3 3.13906 -0.00001 -0.00007 -0.00004 -0.00011 3.13895 D4 0.00379 -0.00002 -0.00018 -0.00032 -0.00050 0.00329 D5 2.14381 -0.00001 0.00026 -0.00035 -0.00009 2.14372 D6 0.07896 0.00000 0.00029 -0.00019 0.00010 0.07907 D7 -2.04556 0.00000 0.00028 -0.00016 0.00012 -2.04543 D8 -1.00386 0.00000 0.00036 -0.00008 0.00028 -1.00358 D9 -3.06870 0.00001 0.00040 0.00008 0.00047 -3.06823 D10 1.08997 0.00001 0.00038 0.00011 0.00049 1.09046 D11 -2.97754 0.00000 -0.00023 0.00000 -0.00023 -2.97777 D12 -0.93410 -0.00001 -0.00024 -0.00010 -0.00033 -0.93444 D13 1.18158 0.00000 -0.00031 0.00002 -0.00029 1.18129 D14 -0.87746 0.00000 -0.00018 0.00015 -0.00002 -0.87748 D15 1.16598 0.00000 -0.00019 0.00006 -0.00013 1.16585 D16 -3.00153 0.00000 -0.00025 0.00017 -0.00008 -3.00161 D17 1.17003 0.00000 -0.00024 0.00018 -0.00007 1.16997 D18 -3.06972 0.00000 -0.00025 0.00008 -0.00017 -3.06989 D19 -0.95403 0.00000 -0.00032 0.00019 -0.00013 -0.95416 D20 2.10873 0.00001 -0.00006 0.00035 0.00029 2.10903 D21 -1.01606 0.00000 -0.00021 -0.00012 -0.00033 -1.01640 D22 -0.01095 0.00000 -0.00016 0.00032 0.00016 -0.01079 D23 -3.13575 -0.00001 -0.00032 -0.00015 -0.00046 -3.13622 D24 -2.06985 0.00001 -0.00008 0.00045 0.00037 -2.06948 D25 1.08854 0.00000 -0.00024 -0.00002 -0.00026 1.08828 D26 -3.13152 0.00000 0.00003 -0.00042 -0.00039 -3.13190 D27 0.01182 -0.00001 -0.00007 -0.00051 -0.00058 0.01124 D28 -0.00741 0.00001 0.00020 0.00007 0.00027 -0.00714 D29 3.13593 0.00000 0.00009 -0.00003 0.00007 3.13600 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000841 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-4.575161D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5092 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0773 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(5,9) 1.5534 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0843 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0871 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5085 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.377 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7829 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8398 -DE/DX = 0.0 ! ! A4 A(1,4,5) 125.0334 -DE/DX = 0.0 ! ! A5 A(1,4,6) 119.6737 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.292 -DE/DX = 0.0 ! ! A7 A(4,5,7) 109.067 -DE/DX = 0.0 ! ! A8 A(4,5,8) 110.294 -DE/DX = 0.0 ! ! A9 A(4,5,9) 111.858 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.8819 -DE/DX = 0.0 ! ! A11 A(7,5,9) 108.4536 -DE/DX = 0.0 ! ! A12 A(8,5,9) 109.1854 -DE/DX = 0.0 ! ! A13 A(5,9,10) 109.3155 -DE/DX = 0.0 ! ! A14 A(5,9,11) 108.6404 -DE/DX = 0.0 ! ! A15 A(5,9,12) 111.7621 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.539 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7502 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7322 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.5303 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5487 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9141 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7772 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.96 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2627 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.3491 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.9872 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.8551 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.217 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 122.8311 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) 4.5242 -DE/DX = 0.0 ! ! D7 D(1,4,5,9) -117.2017 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) -57.5167 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) -175.8235 -DE/DX = 0.0 ! ! D10 D(6,4,5,9) 62.4505 -DE/DX = 0.0 ! ! D11 D(4,5,9,10) -170.6006 -DE/DX = 0.0 ! ! D12 D(4,5,9,11) -53.5203 -DE/DX = 0.0 ! ! D13 D(4,5,9,12) 67.6993 -DE/DX = 0.0 ! ! D14 D(7,5,9,10) -50.2747 -DE/DX = 0.0 ! ! D15 D(7,5,9,11) 66.8056 -DE/DX = 0.0 ! ! D16 D(7,5,9,12) -171.9748 -DE/DX = 0.0 ! ! D17 D(8,5,9,10) 67.0379 -DE/DX = 0.0 ! ! D18 D(8,5,9,11) -175.8817 -DE/DX = 0.0 ! ! D19 D(8,5,9,12) -54.6622 -DE/DX = 0.0 ! ! D20 D(5,9,12,13) 120.8215 -DE/DX = 0.0 ! ! D21 D(5,9,12,14) -58.2162 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -0.6276 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -179.6654 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -118.5937 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 62.3686 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -179.4229 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 0.6772 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.4245 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.6756 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.254335 1.520976 0.364554 2 1 0 0.650189 0.712750 -0.222422 3 1 0 0.689017 1.662513 1.335796 4 6 0 -0.713938 2.292937 -0.082157 5 6 0 -1.373679 2.161115 -1.433149 6 1 0 -1.085156 3.093975 0.535112 7 1 0 -2.442878 2.025390 -1.294347 8 1 0 -0.992657 1.290715 -1.954149 9 6 0 -1.148086 3.421739 -2.312428 10 1 0 -1.770017 3.357104 -3.198330 11 1 0 -1.465886 4.297539 -1.752224 12 6 0 0.298009 3.571579 -2.714649 13 6 0 0.726951 3.603878 -3.958678 14 1 0 1.000307 3.638837 -1.903470 15 1 0 1.769417 3.703232 -4.194811 16 1 0 0.054594 3.534005 -4.794295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074463 0.000000 3 H 1.073449 1.825267 0.000000 4 C 1.316445 2.092249 2.091962 0.000000 5 C 2.508375 2.767609 3.488607 1.509244 0.000000 6 H 2.073078 3.042287 2.416167 1.077258 2.197164 7 H 3.206454 3.526913 4.105862 2.128432 1.086681 8 H 2.642801 2.455985 3.713489 2.141609 1.083612 9 C 3.570143 3.865300 4.447399 2.537083 1.553447 10 H 4.490380 4.658974 5.429253 3.458076 2.168718 11 H 3.892199 4.434949 4.595958 2.715323 2.162086 12 C 3.699781 3.808954 4.494834 3.096608 2.534994 13 C 4.822051 4.724841 5.639307 4.338449 3.587827 14 H 3.191511 3.392711 3.807309 2.840293 2.835608 15 H 5.276886 5.096619 5.993280 5.006986 4.459142 16 H 5.541291 5.405204 6.440729 4.933066 3.901549 6 7 8 9 10 6 H 0.000000 7 H 2.516387 0.000000 8 H 3.075179 1.754489 0.000000 9 C 2.867033 2.159344 2.166515 0.000000 10 H 3.804848 2.418957 2.534214 1.084342 0.000000 11 H 2.612552 2.515317 3.050526 1.087129 1.751610 12 C 3.564015 3.452597 2.728832 1.508452 2.134638 13 C 4.872154 4.431490 3.510827 2.501815 2.621808 14 H 3.254645 3.850944 3.080284 2.197720 3.070950 15 H 5.558053 5.382497 4.297657 3.483451 3.693287 16 H 5.467654 4.556634 3.767693 2.760200 2.430556 11 12 13 14 15 11 H 0.000000 12 C 2.136494 0.000000 13 C 3.187184 1.316298 0.000000 14 H 2.557121 1.075062 2.073602 0.000000 15 H 4.097147 2.091232 1.073482 2.417834 0.000000 16 H 3.485547 2.094180 1.074804 3.043392 1.824456 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 2.275734 0.969813 -0.132769 2 1 0 2.043340 1.402556 -1.088383 3 1 0 3.007480 1.485938 0.459222 4 6 0 1.697003 -0.135573 0.287014 5 6 0 0.659599 -0.916415 -0.482334 6 1 0 1.955509 -0.539765 1.251528 7 1 0 1.009984 -1.936332 -0.616034 8 1 0 0.515044 -0.482774 -1.464818 9 6 0 -0.702876 -0.958239 0.262721 10 1 0 -1.362795 -1.659643 -0.235615 11 1 0 -0.535840 -1.326012 1.272024 12 6 0 -1.352417 0.402106 0.317343 13 6 0 -2.537570 0.683613 -0.181464 14 1 0 -0.772579 1.174113 0.790155 15 1 0 -2.954309 1.671328 -0.125681 16 1 0 -3.142667 -0.061241 -0.665461 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0065874 1.9304139 1.6597322 ********************************************************************** 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 -- -11.17352 -11.16858 -11.16831 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15411 -1.09975 -1.04994 -0.97706 -0.86555 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52245 -0.50759 -0.47400 Alpha occ. eigenvalues -- -0.46479 -0.36990 -0.35244 Alpha virt. eigenvalues -- 0.18423 0.19630 0.29151 0.30101 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36383 0.37591 Alpha virt. eigenvalues -- 0.38116 0.38941 0.43543 0.50525 0.52538 Alpha virt. eigenvalues -- 0.59831 0.60601 0.86675 0.87430 0.94275 Alpha virt. eigenvalues -- 0.95008 0.96971 1.01301 1.02699 1.04079 Alpha virt. eigenvalues -- 1.08678 1.10361 1.11573 1.11998 1.14075 Alpha virt. eigenvalues -- 1.17225 1.19477 1.29577 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38377 1.40009 1.40321 1.43621 Alpha virt. eigenvalues -- 1.44695 1.53744 1.59660 1.63883 1.66026 Alpha virt. eigenvalues -- 1.73924 1.77061 2.01320 2.08160 2.33008 Alpha virt. eigenvalues -- 2.48417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195658 0.399410 0.396000 0.541971 -0.078895 -0.041058 2 H 0.399410 0.464941 -0.021367 -0.054375 -0.001786 0.002299 3 H 0.396000 -0.021367 0.466350 -0.051589 0.002579 -0.002097 4 C 0.541971 -0.054375 -0.051589 5.288880 0.270152 0.397762 5 C -0.078895 -0.001786 0.002579 0.270152 5.455903 -0.040638 6 H -0.041058 0.002299 -0.002097 0.397762 -0.040638 0.460410 7 H 0.001060 0.000055 -0.000063 -0.048697 0.386843 -0.000655 8 H 0.001850 0.002246 0.000054 -0.048834 0.388724 0.002208 9 C 0.000613 0.000001 -0.000071 -0.091473 0.248929 0.000037 10 H -0.000048 0.000000 0.000001 0.003524 -0.037503 -0.000037 11 H 0.000181 0.000006 0.000000 -0.001453 -0.048701 0.001979 12 C 0.000108 0.000066 0.000002 -0.000172 -0.090478 0.000154 13 C 0.000054 0.000004 0.000000 0.000198 0.000538 0.000000 14 H 0.001676 0.000050 0.000035 0.004261 -0.001729 0.000078 15 H 0.000000 0.000000 0.000000 0.000001 -0.000070 0.000000 16 H 0.000000 0.000000 0.000000 -0.000001 0.000012 0.000000 7 8 9 10 11 12 1 C 0.001060 0.001850 0.000613 -0.000048 0.000181 0.000108 2 H 0.000055 0.002246 0.000001 0.000000 0.000006 0.000066 3 H -0.000063 0.000054 -0.000071 0.000001 0.000000 0.000002 4 C -0.048697 -0.048834 -0.091473 0.003524 -0.001453 -0.000172 5 C 0.386843 0.388724 0.248929 -0.037503 -0.048701 -0.090478 6 H -0.000655 0.002208 0.000037 -0.000037 0.001979 0.000154 7 H 0.503819 -0.021915 -0.044828 -0.002190 -0.000455 0.004085 8 H -0.021915 0.489383 -0.041332 -0.000743 0.003156 -0.000312 9 C -0.044828 -0.041332 5.462538 0.393961 0.383736 0.265665 10 H -0.002190 -0.000743 0.393961 0.491656 -0.023280 -0.050599 11 H -0.000455 0.003156 0.383736 -0.023280 0.514234 -0.048363 12 C 0.004085 -0.000312 0.265665 -0.050599 -0.048363 5.290742 13 C -0.000026 0.000864 -0.080374 0.001973 0.000667 0.544554 14 H 0.000021 0.000339 -0.039526 0.002172 -0.000048 0.394986 15 H 0.000001 -0.000011 0.002671 0.000058 -0.000066 -0.051774 16 H -0.000001 0.000046 -0.001841 0.002396 0.000083 -0.054823 13 14 15 16 1 C 0.000054 0.001676 0.000000 0.000000 2 H 0.000004 0.000050 0.000000 0.000000 3 H 0.000000 0.000035 0.000000 0.000000 4 C 0.000198 0.004261 0.000001 -0.000001 5 C 0.000538 -0.001729 -0.000070 0.000012 6 H 0.000000 0.000078 0.000000 0.000000 7 H -0.000026 0.000021 0.000001 -0.000001 8 H 0.000864 0.000339 -0.000011 0.000046 9 C -0.080374 -0.039526 0.002671 -0.001841 10 H 0.001973 0.002172 0.000058 0.002396 11 H 0.000667 -0.000048 -0.000066 0.000083 12 C 0.544554 0.394986 -0.051774 -0.054823 13 C 5.195747 -0.038968 0.396779 0.399801 14 H -0.038968 0.441856 -0.001940 0.002189 15 H 0.396779 -0.001940 0.467844 -0.021971 16 H 0.399801 0.002189 -0.021971 0.472546 Mulliken charges: 1 1 C -0.418581 2 H 0.208451 3 H 0.210165 4 C -0.210156 5 C -0.453879 6 H 0.219558 7 H 0.222948 8 H 0.224277 9 C -0.458706 10 H 0.218663 11 H 0.218323 12 C -0.203843 13 C -0.421811 14 H 0.234548 15 H 0.208478 16 H 0.201564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000035 4 C 0.009403 5 C -0.006653 9 C -0.021720 12 C 0.030705 13 C -0.011769 Electronic spatial extent (au): = 771.9865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= -0.2969 Z= 0.0515 Tot= 0.3407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0499 YY= -37.4373 ZZ= -39.2190 XY= 0.8900 XZ= 2.1018 YZ= -0.1640 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1478 YY= 1.4647 ZZ= -0.3169 XY= 0.8900 XZ= 2.1018 YZ= -0.1640 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7472 YYY= 0.4737 ZZZ= 0.0852 XYY= -0.1313 XXY= 4.9233 XXZ= -1.0527 XZZ= 4.0060 YZZ= -0.8155 YYZ= -0.1340 XYZ= -1.8083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7382 YYYY= -212.9129 ZZZZ= -90.0157 XXXY= 11.2249 XXXZ= 30.2905 YYYX= -2.8083 YYYZ= 1.4196 ZZZX= 2.5804 ZZZY= -2.9711 XXYY= -148.5192 XXZZ= -145.8603 YYZZ= -50.9644 XXYZ= 1.2959 YYXZ= -0.0197 ZZXY= 3.3534 N-N= 2.176653342503D+02 E-N=-9.735474895801D+02 KE= 2.312810170565D+02 1|1| IMPERIAL COLLEGE-CHWS-103|FOpt|RHF|3-21G|C6H10|DA1111|10-Mar-2014 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.254 3353241,1.5209759224,0.3645540803|H,0.6501889108,0.7127499299,-0.22242 19123|H,0.6890167672,1.6625130521,1.3357960932|C,-0.7139379052,2.29293 70666,-0.0821565588|C,-1.373678766,2.1611147826,-1.4331494097|H,-1.085 1555304,3.0939746285,0.5351123765|H,-2.4428783309,2.0253904509,-1.2943 471727|H,-0.9926566646,1.290714792,-1.9541493101|C,-1.1480862368,3.421 7391732,-2.3124278963|H,-1.7700170824,3.3571038476,-3.1983300813|H,-1. 4658858969,4.2975385109,-1.7522238012|C,0.2980093736,3.5715792033,-2.7 146494942|C,0.7269513954,3.603877781,-3.958677698|H,1.000307025,3.6388 371641,-1.9034698311|H,1.7694169372,3.703231536,-4.1948108879|H,0.0545 935199,3.534004709,-4.7942949366||Version=EM64W-G09RevD.01|State=1-A|H F=-231.6926612|RMSD=6.086e-009|RMSF=2.497e-005|Dipole=-0.1234907,0.006 4614,0.0516837|Quadrupole=0.7776905,-1.4317646,0.6540742,-0.8571585,0. 7285864,1.0356667|PG=C01 [X(C6H10)]||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 11:16:43 2014.