Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2424. 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 26-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Physical Part 1\r eact_gauche.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; ------------ react_gauche ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.47165 -2.70051 0.40855 H -2.3035 -3.56811 1.06061 H -2.26437 -1.72952 0.87801 C -2.90018 -2.81856 -0.87168 C -4.4057 -2.7914 -0.92529 H -2.50784 -3.77792 -1.28788 C -4.96033 -1.49827 -0.36571 H -4.74762 -2.91497 -1.9869 H -4.81642 -3.64458 -0.32311 H -6.08169 -1.53384 -0.38669 H -4.65436 -1.39585 0.70903 C -4.46608 -0.27713 -1.16329 C -4.72038 -0.11367 -2.45429 H -3.88591 0.44734 -0.57617 H -4.36788 0.75718 -3.0231 H -5.30056 -0.83815 -3.04141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.5067 estimate D2E/DX2 ! ! R5 R(4,6) 1.1169 estimate D2E/DX2 ! ! R6 R(5,7) 1.5142 estimate D2E/DX2 ! ! R7 R(5,8) 1.1221 estimate D2E/DX2 ! ! R8 R(5,9) 1.1221 estimate D2E/DX2 ! ! R9 R(7,10) 1.1221 estimate D2E/DX2 ! ! R10 R(7,11) 1.1221 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.5661 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.7159 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.718 estimate D2E/DX2 ! ! A4 A(1,4,5) 110.3651 estimate D2E/DX2 ! ! A5 A(1,4,6) 108.4063 estimate D2E/DX2 ! ! A6 A(5,4,6) 110.684 estimate D2E/DX2 ! ! A7 A(4,5,7) 111.6065 estimate D2E/DX2 ! ! A8 A(4,5,8) 109.6417 estimate D2E/DX2 ! ! A9 A(4,5,9) 109.4465 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.3929 estimate D2E/DX2 ! ! A11 A(7,5,9) 108.4766 estimate D2E/DX2 ! ! A12 A(8,5,9) 108.2056 estimate D2E/DX2 ! ! A13 A(5,7,10) 109.3931 estimate D2E/DX2 ! ! A14 A(5,7,11) 109.3904 estimate D2E/DX2 ! ! A15 A(5,7,12) 111.6054 estimate D2E/DX2 ! ! A16 A(10,7,11) 107.0555 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.6438 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.643 estimate D2E/DX2 ! ! A19 A(7,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(7,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 90.0187 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -31.3542 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -89.9827 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 148.6444 estimate D2E/DX2 ! ! D5 D(1,4,5,7) 60.0 estimate D2E/DX2 ! ! D6 D(1,4,5,8) -178.6303 estimate D2E/DX2 ! ! D7 D(1,4,5,9) -60.0877 estimate D2E/DX2 ! ! D8 D(6,4,5,7) -179.9894 estimate D2E/DX2 ! ! D9 D(6,4,5,8) -58.6197 estimate D2E/DX2 ! ! D10 D(6,4,5,9) 59.9228 estimate D2E/DX2 ! ! D11 D(4,5,7,10) -177.824 estimate D2E/DX2 ! ! D12 D(4,5,7,11) -60.8531 estimate D2E/DX2 ! ! D13 D(4,5,7,12) 60.66 estimate D2E/DX2 ! ! D14 D(8,5,7,10) 60.6621 estimate D2E/DX2 ! ! D15 D(8,5,7,11) 177.633 estimate D2E/DX2 ! ! D16 D(8,5,7,12) -60.8539 estimate D2E/DX2 ! ! D17 D(9,5,7,10) -57.1676 estimate D2E/DX2 ! ! D18 D(9,5,7,11) 59.8033 estimate D2E/DX2 ! ! D19 D(9,5,7,12) -178.6836 estimate D2E/DX2 ! ! D20 D(5,7,12,13) 60.66 estimate D2E/DX2 ! ! D21 D(5,7,12,14) -119.3387 estimate D2E/DX2 ! ! D22 D(10,7,12,13) -60.7107 estimate D2E/DX2 ! ! D23 D(10,7,12,14) 119.2906 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -177.9733 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 2.0279 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.471648 -2.700512 0.408551 2 1 0 -2.303499 -3.568115 1.060610 3 1 0 -2.264369 -1.729522 0.878014 4 6 0 -2.900180 -2.818559 -0.871680 5 6 0 -4.405699 -2.791403 -0.925287 6 1 0 -2.507838 -3.777920 -1.287875 7 6 0 -4.960334 -1.498267 -0.365706 8 1 0 -4.747622 -2.914975 -1.986902 9 1 0 -4.816420 -3.644581 -0.323113 10 1 0 -6.081691 -1.533837 -0.386694 11 1 0 -4.654359 -1.395854 0.709026 12 6 0 -4.466084 -0.277132 -1.163293 13 6 0 -4.720379 -0.113674 -2.454288 14 1 0 -3.885907 0.447344 -0.576173 15 1 0 -4.367884 0.757181 -3.023100 16 1 0 -5.300560 -0.838149 -3.041408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098267 0.000000 3 H 1.098263 1.848052 0.000000 4 C 1.355200 2.156759 2.156777 0.000000 5 C 2.351157 2.994380 2.994124 1.506718 0.000000 6 H 2.009970 2.366676 2.991034 1.116927 2.169462 7 C 2.870266 3.657515 2.978011 2.498683 1.514250 8 H 3.311230 3.960765 3.972353 2.160106 1.122144 9 H 2.631455 2.869723 3.409270 2.157595 1.122149 10 H 3.876332 4.528544 4.026130 3.465218 2.163447 11 H 2.560595 3.220073 2.419079 2.756785 2.163416 12 C 3.510162 4.522509 3.335254 2.999324 2.526233 13 C 4.465912 5.488987 4.443781 3.624110 3.099532 14 H 3.588705 4.615948 3.079413 3.424194 3.298719 15 H 5.227579 6.296552 5.082043 4.423650 4.122463 16 H 4.834600 5.767291 5.037348 3.793622 3.015618 6 7 8 9 10 6 H 0.000000 7 C 3.473032 0.000000 8 H 2.499989 2.163466 0.000000 9 H 2.505613 2.151555 1.818036 0.000000 10 H 4.315143 1.122117 2.499590 2.461746 0.000000 11 H 3.777487 1.122122 3.095877 2.479586 1.804693 12 C 4.013199 1.540000 2.777734 3.488316 2.189200 13 C 4.436503 2.517311 2.840154 4.125341 2.853940 14 H 4.500939 2.232508 3.746718 4.204015 2.963519 15 H 5.199800 3.535505 3.834401 5.183303 3.890570 16 H 4.417741 2.776850 2.393936 3.936951 2.853358 11 12 13 14 15 11 H 0.000000 12 C 2.189193 0.000000 13 C 3.413927 1.325916 0.000000 14 H 2.374791 1.098263 2.130353 0.000000 15 H 4.318147 2.130336 1.098267 2.513117 0.000000 16 H 3.846345 2.130353 1.098263 3.119474 1.848052 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 -2.097362 -0.748448 -0.057785 2 1 0 -3.122078 -0.492987 0.243688 3 1 0 -1.746451 -1.725790 0.299772 4 6 0 -1.328236 0.075591 -0.810096 5 6 0 -0.533302 1.002141 0.072958 6 1 0 -1.995786 0.656382 -1.491700 7 6 0 0.380032 0.235666 1.006387 8 1 0 0.079591 1.695047 -0.562219 9 1 0 -1.234916 1.622037 0.691574 10 1 0 0.923092 0.957460 1.672153 11 1 0 -0.236537 -0.425354 1.671257 12 6 0 1.398675 -0.618080 0.228516 13 6 0 2.286140 -0.092634 -0.604770 14 1 0 1.330488 -1.697394 0.419867 15 1 0 3.012583 -0.701493 -1.159531 16 1 0 2.354329 0.986680 -0.796118 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7395884 2.1337137 2.1005831 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 221.8416983407 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723549. 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) = -231.556408167 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0027 ********************************************************************** 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 -- -11.18764 -11.18605 -11.17544 -11.17184 -11.16452 Alpha occ. eigenvalues -- -11.16032 -1.10709 -1.04248 -0.96245 -0.86342 Alpha occ. eigenvalues -- -0.76202 -0.71528 -0.65063 -0.63597 -0.59710 Alpha occ. eigenvalues -- -0.57072 -0.54929 -0.54252 -0.49000 -0.46551 Alpha occ. eigenvalues -- -0.45538 -0.35515 -0.29073 Alpha virt. eigenvalues -- 0.08819 0.18416 0.26595 0.27641 0.30024 Alpha virt. eigenvalues -- 0.32637 0.33111 0.34605 0.36548 0.37444 Alpha virt. eigenvalues -- 0.39308 0.40150 0.45832 0.46805 0.51389 Alpha virt. eigenvalues -- 0.54751 0.59443 0.86635 0.92161 0.93566 Alpha virt. eigenvalues -- 0.94464 1.00499 1.00950 1.03967 1.05127 Alpha virt. eigenvalues -- 1.06993 1.08500 1.10174 1.11923 1.13675 Alpha virt. eigenvalues -- 1.17495 1.21900 1.27436 1.29784 1.29842 Alpha virt. eigenvalues -- 1.31828 1.34939 1.36835 1.38065 1.40153 Alpha virt. eigenvalues -- 1.41049 1.45801 1.49117 1.56677 1.62672 Alpha virt. eigenvalues -- 1.72949 1.81809 2.03809 2.19872 2.35445 Alpha virt. eigenvalues -- 2.50641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.414795 0.361837 0.373562 0.434185 -0.150440 -0.076107 2 H 0.361837 0.513508 -0.035362 -0.055945 0.009082 -0.007822 3 H 0.373562 -0.035362 0.500894 -0.055546 -0.003650 0.004245 4 C 0.434185 -0.055945 -0.055546 5.505704 0.256313 0.401706 5 C -0.150440 0.009082 -0.003650 0.256313 5.537990 -0.059673 6 H -0.076107 -0.007822 0.004245 0.401706 -0.059673 0.550396 7 C -0.004973 0.000085 -0.000325 -0.104941 0.210809 0.004445 8 H 0.007726 -0.000235 0.000050 -0.043511 0.364959 -0.000598 9 H -0.022545 0.001901 -0.000259 -0.055595 0.408381 -0.002741 10 H -0.000081 0.000005 0.000001 0.003870 -0.042191 -0.000048 11 H 0.007975 -0.000429 0.000672 -0.004286 -0.046694 0.000062 12 C -0.000396 0.000014 0.000572 0.001987 -0.091858 -0.000066 13 C 0.000074 0.000000 0.000017 0.000964 -0.002157 -0.000002 14 H 0.000252 -0.000003 0.000309 -0.000280 0.001873 0.000007 15 H 0.000001 0.000000 0.000000 -0.000043 0.000001 0.000000 16 H 0.000003 0.000000 0.000001 0.000034 0.000293 0.000003 7 8 9 10 11 12 1 C -0.004973 0.007726 -0.022545 -0.000081 0.007975 -0.000396 2 H 0.000085 -0.000235 0.001901 0.000005 -0.000429 0.000014 3 H -0.000325 0.000050 -0.000259 0.000001 0.000672 0.000572 4 C -0.104941 -0.043511 -0.055595 0.003870 -0.004286 0.001987 5 C 0.210809 0.364959 0.408381 -0.042191 -0.046694 -0.091858 6 H 0.004445 -0.000598 -0.002741 -0.000048 0.000062 -0.000066 7 C 5.502769 -0.033787 -0.047192 0.387677 0.386686 0.271667 8 H -0.033787 0.532410 -0.032780 -0.002044 0.003227 -0.004526 9 H -0.047192 -0.032780 0.535057 -0.000744 -0.003427 0.004414 10 H 0.387677 -0.002044 -0.000744 0.500230 -0.022860 -0.041109 11 H 0.386686 0.003227 -0.003427 -0.022860 0.514619 -0.042014 12 C 0.271667 -0.004526 0.004414 -0.041109 -0.042014 5.267656 13 C -0.087883 0.002320 -0.000027 -0.001119 0.002805 0.537183 14 H -0.038453 0.000038 -0.000043 0.001540 -0.002054 0.399256 15 H 0.002330 -0.000005 0.000000 -0.000029 -0.000039 -0.045620 16 H -0.002282 0.001673 -0.000022 0.000652 0.000044 -0.052543 13 14 15 16 1 C 0.000074 0.000252 0.000001 0.000003 2 H 0.000000 -0.000003 0.000000 0.000000 3 H 0.000017 0.000309 0.000000 0.000001 4 C 0.000964 -0.000280 -0.000043 0.000034 5 C -0.002157 0.001873 0.000001 0.000293 6 H -0.000002 0.000007 0.000000 0.000003 7 C -0.087883 -0.038453 0.002330 -0.002282 8 H 0.002320 0.000038 -0.000005 0.001673 9 H -0.000027 -0.000043 0.000000 -0.000022 10 H -0.001119 0.001540 -0.000029 0.000652 11 H 0.002805 -0.002054 -0.000039 0.000044 12 C 0.537183 0.399256 -0.045620 -0.052543 13 C 5.203268 -0.035471 0.391342 0.397672 14 H -0.035471 0.452989 -0.001924 0.001862 15 H 0.391342 -0.001924 0.471489 -0.023296 16 H 0.397672 0.001862 -0.023296 0.475092 Mulliken charges: 1 1 C -0.345868 2 H 0.213365 3 H 0.214820 4 C -0.284615 5 C -0.393038 6 H 0.186193 7 C -0.446631 8 H 0.205084 9 H 0.215621 10 H 0.216249 11 H 0.205714 12 C -0.204618 13 C -0.408985 14 H 0.220101 15 H 0.205793 16 H 0.200813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082318 4 C -0.098422 5 C 0.027667 7 C -0.024668 12 C 0.015484 13 C -0.002378 Electronic spatial extent (au): = 688.3778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7822 Y= 0.2616 Z= 1.0014 Tot= 1.2974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1186 YY= -37.5068 ZZ= -41.2026 XY= -0.0236 XZ= -2.7814 YZ= -1.2331 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8241 YY= 1.4359 ZZ= -2.2599 XY= -0.0236 XZ= -2.7814 YZ= -1.2331 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.1303 YYY= -2.4010 ZZZ= 2.9418 XYY= 2.0471 XXY= 0.7685 XXZ= -2.6312 XZZ= 0.9942 YZZ= 2.3031 YYZ= 1.9355 XYZ= 1.6868 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -627.7130 YYYY= -160.3879 ZZZZ= -162.3963 XXXY= -4.8344 XXXZ= -29.2752 YYYX= 0.6465 YYYZ= -3.4073 ZZZX= -3.6699 ZZZY= -1.8233 XXYY= -130.4502 XXZZ= -131.4426 YYZZ= -53.2628 XXYZ= -0.8379 YYXZ= -4.1547 ZZXY= -1.8920 N-N= 2.218416983407D+02 E-N=-9.815266424734D+02 KE= 2.309335065383D+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 0.036983305 0.023784105 0.015611006 2 1 0.037322985 0.007952426 -0.019225538 3 1 -0.034665779 -0.010948561 0.006218559 4 6 0.012576221 -0.080171278 0.039908706 5 6 -0.033174448 0.017678184 -0.054241935 6 1 -0.018364914 0.009842637 0.003118589 7 6 -0.024951032 0.019522071 0.018350791 8 1 0.001832969 0.001317526 0.024149839 9 1 0.013367466 0.014543260 -0.016913281 10 1 0.022898894 0.002179842 0.001249171 11 1 -0.008690464 -0.001160769 -0.024234422 12 6 -0.002388141 -0.001051900 0.003378553 13 6 0.001106982 0.007213508 -0.004986946 14 1 -0.008045957 -0.007583915 -0.014529827 15 1 -0.003872491 -0.013142423 0.010865350 16 1 0.008064404 0.010025288 0.011281384 ------------------------------------------------------------------- Cartesian Forces: Max 0.080171278 RMS 0.021970075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096297488 RMS 0.018574385 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 0.00577 0.00677 0.01477 0.02681 Eigenvalues --- 0.02681 0.03069 0.03069 0.03802 0.04192 Eigenvalues --- 0.04371 0.05481 0.05618 0.09102 0.09185 Eigenvalues --- 0.11827 0.12697 0.12724 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21934 0.21985 Eigenvalues --- 0.22000 0.23431 0.28519 0.30927 0.31347 Eigenvalues --- 0.31347 0.31350 0.31350 0.31683 0.31878 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.53930 0.60481 RFO step: Lambda=-9.68396597D-02 EMin= 2.36824087D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.788 Iteration 1 RMS(Cart)= 0.13113343 RMS(Int)= 0.01739250 Iteration 2 RMS(Cart)= 0.03288330 RMS(Int)= 0.00268842 Iteration 3 RMS(Cart)= 0.00137812 RMS(Int)= 0.00246348 Iteration 4 RMS(Cart)= 0.00000240 RMS(Int)= 0.00246347 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00246347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07542 -0.01198 0.00000 -0.02168 -0.02168 2.05374 R2 2.07542 -0.01356 0.00000 -0.02455 -0.02455 2.05087 R3 2.56096 0.01681 0.00000 0.02082 0.02082 2.58178 R4 2.84728 0.03634 0.00000 0.06925 0.06925 2.91653 R5 2.11069 -0.01607 0.00000 -0.03047 -0.03047 2.08021 R6 2.86152 0.01999 0.00000 0.03880 0.03880 2.90031 R7 2.12055 -0.02355 0.00000 -0.04524 -0.04524 2.07530 R8 2.12055 -0.02503 0.00000 -0.04808 -0.04808 2.07248 R9 2.12049 -0.02298 0.00000 -0.04414 -0.04414 2.07636 R10 2.12050 -0.02569 0.00000 -0.04934 -0.04934 2.07116 R11 2.91018 -0.00836 0.00000 -0.01725 -0.01725 2.89293 R12 2.50562 -0.01722 0.00000 -0.01934 -0.01934 2.48627 R13 2.07542 -0.01702 0.00000 -0.03080 -0.03080 2.04462 R14 2.07542 -0.01729 0.00000 -0.03129 -0.03129 2.04413 R15 2.07542 -0.01690 0.00000 -0.03059 -0.03059 2.04483 A1 1.99956 -0.00173 0.00000 -0.00530 -0.00548 1.99408 A2 2.14180 0.00027 0.00000 0.00083 0.00064 2.14244 A3 2.14183 0.00146 0.00000 0.00447 0.00429 2.14612 A4 1.92623 0.09630 0.00000 0.24413 0.23523 2.16147 A5 1.89205 -0.02391 0.00000 -0.01920 -0.03262 1.85943 A6 1.93180 -0.01024 0.00000 0.01545 0.00495 1.93675 A7 1.94790 0.01968 0.00000 0.05217 0.05207 1.99997 A8 1.91361 -0.00120 0.00000 0.00443 0.00434 1.91795 A9 1.91020 -0.01138 0.00000 -0.03505 -0.03535 1.87485 A10 1.90927 -0.00831 0.00000 -0.02035 -0.02067 1.88859 A11 1.89327 0.00040 0.00000 0.00717 0.00748 1.90076 A12 1.88854 0.00028 0.00000 -0.01020 -0.01036 1.87819 A13 1.90927 0.00002 0.00000 0.00319 0.00321 1.91248 A14 1.90922 -0.00131 0.00000 -0.00205 -0.00203 1.90720 A15 1.94788 0.00642 0.00000 0.01717 0.01716 1.96504 A16 1.86847 -0.00013 0.00000 -0.00437 -0.00441 1.86406 A17 1.91365 -0.00298 0.00000 -0.00834 -0.00842 1.90523 A18 1.91363 -0.00229 0.00000 -0.00650 -0.00654 1.90709 A19 2.14180 0.00601 0.00000 0.01496 0.01496 2.15675 A20 1.99956 0.00385 0.00000 0.01355 0.01355 2.01311 A21 2.14183 -0.00986 0.00000 -0.02851 -0.02851 2.11332 A22 2.14180 -0.00170 0.00000 -0.00521 -0.00521 2.13659 A23 2.14183 -0.00181 0.00000 -0.00556 -0.00556 2.13627 A24 1.99956 0.00351 0.00000 0.01077 0.01077 2.01033 D1 1.57112 0.05153 0.00000 0.30681 0.30725 1.87838 D2 -0.54723 0.02007 0.00000 0.14962 0.14917 -0.39806 D3 -1.57049 0.04565 0.00000 0.26929 0.26973 -1.30076 D4 2.59433 0.01418 0.00000 0.11209 0.11165 2.70598 D5 1.04720 -0.01234 0.00000 -0.07414 -0.07719 0.97001 D6 -3.11769 -0.01067 0.00000 -0.06240 -0.06490 3.10059 D7 -1.04873 -0.01785 0.00000 -0.09315 -0.09545 -1.14418 D8 -3.14141 0.01380 0.00000 0.07065 0.07284 -3.06857 D9 -1.02311 0.01547 0.00000 0.08239 0.08512 -0.93799 D10 1.04585 0.00829 0.00000 0.05164 0.05458 1.10043 D11 -3.10361 0.00295 0.00000 0.01363 0.01344 -3.09018 D12 -1.06209 0.00205 0.00000 0.00902 0.00879 -1.05329 D13 1.05872 0.00248 0.00000 0.01070 0.01046 1.06918 D14 1.05875 -0.00278 0.00000 -0.01231 -0.01222 1.04653 D15 3.10028 -0.00368 0.00000 -0.01692 -0.01686 3.08342 D16 -1.06210 -0.00325 0.00000 -0.01524 -0.01520 -1.07730 D17 -0.99776 0.00134 0.00000 0.00729 0.00747 -0.99029 D18 1.04376 0.00044 0.00000 0.00268 0.00283 1.04659 D19 -3.11862 0.00087 0.00000 0.00436 0.00450 -3.11412 D20 1.05872 0.00133 0.00000 0.00903 0.00903 1.06775 D21 -2.08285 0.00109 0.00000 0.00735 0.00733 -2.07553 D22 -1.05960 -0.00090 0.00000 -0.00064 -0.00058 -1.06019 D23 2.08201 -0.00114 0.00000 -0.00233 -0.00229 2.07972 D24 -3.10622 0.00235 0.00000 0.01334 0.01332 -3.09290 D25 0.03539 0.00211 0.00000 0.01166 0.01161 0.04701 D26 -3.14157 0.00048 0.00000 0.00286 0.00287 -3.13870 D27 0.00003 0.00047 0.00000 0.00281 0.00282 0.00285 D28 0.00000 0.00074 0.00000 0.00468 0.00467 0.00467 D29 -3.14159 0.00073 0.00000 0.00463 0.00462 -3.13697 Item Value Threshold Converged? Maximum Force 0.096297 0.000450 NO RMS Force 0.018574 0.000300 NO Maximum Displacement 0.862278 0.001800 NO RMS Displacement 0.155523 0.001200 NO Predicted change in Energy=-6.219237D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292379 -2.749083 0.434123 2 1 0 -1.847201 -3.579597 0.975584 3 1 0 -2.137643 -1.780286 0.898137 4 6 0 -2.953052 -2.908666 -0.751035 5 6 0 -4.484523 -2.793464 -0.903658 6 1 0 -2.582651 -3.846611 -1.192427 7 6 0 -5.078077 -1.468542 -0.405836 8 1 0 -4.765607 -2.920897 -1.957603 9 1 0 -4.933846 -3.618817 -0.338265 10 1 0 -6.172126 -1.495349 -0.503885 11 1 0 -4.858393 -1.352114 0.661601 12 6 0 -4.534757 -0.257431 -1.168453 13 6 0 -4.691400 -0.082673 -2.463033 14 1 0 -4.001732 0.467311 -0.567388 15 1 0 -4.297061 0.779597 -2.983686 16 1 0 -5.224025 -0.791352 -3.083493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086792 0.000000 3 H 1.085274 1.824246 0.000000 4 C 1.366220 2.157376 2.158217 0.000000 5 C 2.568487 3.332420 3.127433 1.543363 0.000000 6 H 1.983554 2.304876 2.972908 1.100801 2.193085 7 C 3.178904 4.099199 3.231668 2.590144 1.534780 8 H 3.444813 4.189818 4.045052 2.177455 1.098203 9 H 2.886237 3.354864 3.567581 2.144350 1.096707 10 H 4.183796 5.023733 4.280643 3.524341 2.166315 11 H 2.930478 3.758662 2.764374 2.837026 2.160394 12 C 3.715486 4.780861 3.512269 3.115296 2.550314 13 C 4.610700 5.669394 4.549838 3.733500 3.134140 14 H 3.777580 4.837379 3.267153 3.539870 3.313430 15 H 5.305822 6.378104 5.126855 4.516013 4.138650 16 H 4.980048 5.971043 5.133918 3.883387 3.050737 6 7 8 9 10 6 H 0.000000 7 C 3.535687 0.000000 8 H 2.491533 2.148245 0.000000 9 H 2.511891 2.156165 1.771342 0.000000 10 H 4.345900 1.098761 2.474627 2.463713 0.000000 11 H 3.852133 1.096010 3.054492 2.478581 1.762035 12 C 4.085768 1.530873 2.787490 3.485312 2.157561 13 C 4.497609 2.510420 2.883831 4.132521 2.833101 14 H 4.584145 2.220843 3.741144 4.197353 2.926889 15 H 5.248772 3.508479 3.868596 5.172020 3.852358 16 H 4.459550 2.765815 2.452088 3.951586 2.837055 11 12 13 14 15 11 H 0.000000 12 C 2.156889 0.000000 13 C 3.376789 1.315679 0.000000 14 H 2.356818 1.081964 2.090835 0.000000 15 H 4.259977 2.104043 1.081708 2.454228 0.000000 16 H 3.804454 2.104172 1.082075 3.067412 1.826775 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 -2.250438 -0.786467 0.148754 2 1 0 -3.327104 -0.643336 0.186450 3 1 0 -1.881790 -1.570377 0.802516 4 6 0 -1.438031 -0.068702 -0.682729 5 6 0 -0.475317 1.036824 -0.200069 6 1 0 -2.073327 0.293776 -1.505390 7 6 0 0.520183 0.590249 0.879330 8 1 0 0.095491 1.432714 -1.050656 9 1 0 -1.087848 1.854806 0.198022 10 1 0 1.126533 1.449025 1.198892 11 1 0 -0.032433 0.246850 1.761333 12 6 0 1.447719 -0.528174 0.397273 13 6 0 2.280259 -0.398096 -0.613156 14 1 0 1.380059 -1.456173 0.949439 15 1 0 2.925847 -1.202213 -0.939815 16 1 0 2.368316 0.521129 -1.177211 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4582358 2.0175512 1.9328015 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 218.3747928873 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Physical Part 1\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987567 0.155868 -0.014940 0.013927 Ang= 18.09 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=4723282. 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) = -231.613492058 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0028 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 -0.003262108 0.028392658 -0.018744042 2 1 0.023598191 0.007846575 -0.022837164 3 1 -0.025074089 -0.007252845 0.011899026 4 6 0.009187433 -0.069297995 0.056142337 5 6 0.002327389 0.028800148 -0.030967102 6 1 -0.017811416 0.004013728 -0.002790062 7 6 -0.006422502 0.009420623 0.008049157 8 1 0.002456195 -0.000449987 0.009788217 9 1 0.009648649 0.004222450 -0.004880557 10 1 0.008796419 -0.000893084 0.000670202 11 1 -0.001546434 -0.001187355 -0.008265441 12 6 -0.001054243 -0.004511841 0.006109551 13 6 0.000131672 0.004380950 -0.006611114 14 1 -0.001701805 -0.002016112 -0.005844158 15 1 -0.001407731 -0.004379517 0.004177958 16 1 0.002134379 0.002911605 0.004103192 ------------------------------------------------------------------- Cartesian Forces: Max 0.069297995 RMS 0.017150185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036283692 RMS 0.009417732 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= -5.71D-02 DEPred=-6.22D-02 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 5.68D-01 DXNew= 5.0454D-01 1.7029D+00 Trust test= 9.18D-01 RLast= 5.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00577 0.00677 0.01444 0.02584 Eigenvalues --- 0.02685 0.02878 0.03069 0.03071 0.04054 Eigenvalues --- 0.04084 0.05448 0.05621 0.09291 0.09624 Eigenvalues --- 0.12808 0.13012 0.13781 0.15853 0.16000 Eigenvalues --- 0.16000 0.16000 0.16057 0.21904 0.21949 Eigenvalues --- 0.22061 0.24619 0.28458 0.30191 0.30983 Eigenvalues --- 0.31347 0.31349 0.31351 0.31822 0.33534 Eigenvalues --- 0.33793 0.33875 0.33875 0.33875 0.36357 Eigenvalues --- 0.59100 0.62400 RFO step: Lambda=-5.66373704D-02 EMin= 2.36903420D-03 Quartic linear search produced a step of 1.14071. Iteration 1 RMS(Cart)= 0.08781656 RMS(Int)= 0.08187380 Iteration 2 RMS(Cart)= 0.06654913 RMS(Int)= 0.03375083 Iteration 3 RMS(Cart)= 0.04133077 RMS(Int)= 0.00837062 Iteration 4 RMS(Cart)= 0.00294593 RMS(Int)= 0.00784821 Iteration 5 RMS(Cart)= 0.00001016 RMS(Int)= 0.00784820 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00784820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05374 -0.00771 -0.02473 -0.00842 -0.03315 2.02059 R2 2.05087 -0.00496 -0.02800 0.00743 -0.02057 2.03030 R3 2.58178 -0.02465 0.02375 -0.09865 -0.07489 2.50689 R4 2.91653 -0.00821 0.07899 -0.12332 -0.04433 2.87220 R5 2.08021 -0.00829 -0.03476 -0.00231 -0.03708 2.04314 R6 2.90031 0.00440 0.04426 -0.02576 0.01850 2.91881 R7 2.07530 -0.00997 -0.05161 0.00704 -0.04457 2.03073 R8 2.07248 -0.00965 -0.05484 0.01204 -0.04280 2.02967 R9 2.07636 -0.00880 -0.05035 0.01134 -0.03901 2.03735 R10 2.07116 -0.00849 -0.05629 0.01917 -0.03712 2.03404 R11 2.89293 -0.00450 -0.01968 -0.00240 -0.02207 2.87086 R12 2.48627 -0.00136 -0.02207 0.01948 -0.00259 2.48369 R13 2.04462 -0.00544 -0.03513 0.01288 -0.02225 2.02236 R14 2.04413 -0.00602 -0.03569 0.01086 -0.02483 2.01930 R15 2.04483 -0.00531 -0.03489 0.01319 -0.02171 2.02312 A1 1.99408 0.00262 -0.00625 0.02813 0.02090 2.01497 A2 2.14244 -0.00547 0.00073 -0.04602 -0.04627 2.09617 A3 2.14612 0.00274 0.00489 0.01692 0.02084 2.16696 A4 2.16147 0.02775 0.26833 -0.08243 0.15228 2.31374 A5 1.85943 0.00102 -0.03721 0.16096 0.08779 1.94722 A6 1.93675 -0.00760 0.00565 0.00756 -0.02608 1.91067 A7 1.99997 0.00109 0.05939 -0.05704 0.00204 2.00201 A8 1.91795 0.00069 0.00495 0.00720 0.01171 1.92966 A9 1.87485 -0.00596 -0.04033 -0.02827 -0.06880 1.80605 A10 1.88859 0.00099 -0.02358 0.05064 0.02620 1.91479 A11 1.90076 0.00338 0.00854 0.01908 0.02744 1.92819 A12 1.87819 -0.00026 -0.01182 0.01155 -0.00115 1.87703 A13 1.91248 -0.00063 0.00366 -0.00973 -0.00608 1.90640 A14 1.90720 -0.00095 -0.00231 -0.00749 -0.00979 1.89741 A15 1.96504 0.00102 0.01958 -0.01467 0.00490 1.96994 A16 1.86406 0.00032 -0.00503 0.00826 0.00312 1.86719 A17 1.90523 0.00013 -0.00960 0.01457 0.00489 1.91012 A18 1.90709 0.00008 -0.00746 0.01033 0.00285 1.90994 A19 2.15675 0.00313 0.01706 0.00172 0.01878 2.17553 A20 2.01311 0.00187 0.01546 0.00116 0.01662 2.02972 A21 2.11332 -0.00500 -0.03252 -0.00288 -0.03540 2.07792 A22 2.13659 -0.00124 -0.00594 -0.00373 -0.00967 2.12692 A23 2.13627 -0.00066 -0.00635 0.00151 -0.00484 2.13143 A24 2.01033 0.00190 0.01229 0.00222 0.01451 2.02483 D1 1.87838 0.03628 0.35049 0.34699 0.70480 2.58318 D2 -0.39806 0.02016 0.17016 0.23209 0.39485 -0.00322 D3 -1.30076 0.03233 0.30769 0.31409 0.62918 -0.67158 D4 2.70598 0.01621 0.12736 0.19919 0.31923 3.02521 D5 0.97001 -0.01202 -0.08805 -0.12627 -0.21474 0.75527 D6 3.10059 -0.00941 -0.07404 -0.09508 -0.16914 2.93145 D7 -1.14418 -0.01272 -0.10888 -0.09342 -0.20220 -1.34638 D8 -3.06857 0.00921 0.08308 0.05256 0.13546 -2.93311 D9 -0.93799 0.01182 0.09710 0.08375 0.18105 -0.75693 D10 1.10043 0.00852 0.06226 0.08541 0.14800 1.24842 D11 -3.09018 0.00283 0.01533 0.02983 0.04512 -3.04506 D12 -1.05329 0.00231 0.01003 0.02994 0.03992 -1.01338 D13 1.06918 0.00243 0.01194 0.02803 0.03989 1.10907 D14 1.04653 0.00043 -0.01394 0.02137 0.00761 1.05414 D15 3.08342 -0.00008 -0.01924 0.02147 0.00241 3.08582 D16 -1.07730 0.00003 -0.01733 0.01957 0.00238 -1.07491 D17 -0.99029 -0.00163 0.00852 -0.03044 -0.02202 -1.01232 D18 1.04659 -0.00214 0.00323 -0.03034 -0.02722 1.01937 D19 -3.11412 -0.00203 0.00513 -0.03225 -0.02725 -3.14137 D20 1.06775 0.00080 0.01030 0.00898 0.01931 1.08706 D21 -2.07553 0.00068 0.00836 0.00835 0.01668 -2.05884 D22 -1.06019 0.00084 -0.00067 0.02088 0.02029 -1.03990 D23 2.07972 0.00071 -0.00261 0.02025 0.01766 2.09738 D24 -3.09290 0.00033 0.01519 -0.00305 0.01213 -3.08078 D25 0.04701 0.00021 0.01325 -0.00368 0.00950 0.05651 D26 -3.13870 0.00015 0.00327 -0.00111 0.00220 -3.13650 D27 0.00285 0.00021 0.00321 0.00006 0.00331 0.00616 D28 0.00467 0.00028 0.00533 -0.00045 0.00484 0.00951 D29 -3.13697 0.00033 0.00527 0.00072 0.00595 -3.13102 Item Value Threshold Converged? Maximum Force 0.036284 0.000450 NO RMS Force 0.009418 0.000300 NO Maximum Displacement 0.777858 0.001800 NO RMS Displacement 0.167226 0.001200 NO Predicted change in Energy=-5.794634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284037 -2.722102 0.421337 2 1 0 -1.435576 -3.334979 0.639949 3 1 0 -2.388139 -1.843393 1.030714 4 6 0 -3.055804 -3.001499 -0.620848 5 6 0 -4.542740 -2.818982 -0.877392 6 1 0 -2.702060 -3.872253 -1.155269 7 6 0 -5.115685 -1.461080 -0.415298 8 1 0 -4.768036 -2.972556 -1.916843 9 1 0 -4.992506 -3.623698 -0.326265 10 1 0 -6.185516 -1.463200 -0.548717 11 1 0 -4.930591 -1.348982 0.639094 12 6 0 -4.515321 -0.282104 -1.161975 13 6 0 -4.623810 -0.083985 -2.456731 14 1 0 -3.973128 0.426750 -0.571336 15 1 0 -4.178760 0.760213 -2.937460 16 1 0 -5.162763 -0.756126 -3.092276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069250 0.000000 3 H 1.074387 1.812430 0.000000 4 C 1.326588 2.079893 2.124769 0.000000 5 C 2.607264 3.496147 3.038906 1.519904 0.000000 6 H 1.995815 2.261736 2.998890 1.081182 2.138855 7 C 3.210665 4.262423 3.110727 2.580359 1.544570 8 H 3.420536 4.215901 3.953102 2.147599 1.074616 9 H 2.950862 3.697117 3.434181 2.055413 1.074057 10 H 4.212764 5.241986 4.130282 3.488075 2.155200 11 H 2.989503 4.019865 2.619518 2.798767 2.147338 12 C 3.665937 4.695935 3.430804 3.133387 2.552937 13 C 4.551645 5.506653 4.500669 3.786951 3.159287 14 H 3.708598 4.696487 3.198798 3.549201 3.309517 15 H 5.195961 6.090444 5.072622 4.558311 4.145720 16 H 4.949505 5.871278 5.087213 3.948282 3.089582 6 7 8 9 10 6 H 0.000000 7 C 3.490974 0.000000 8 H 2.378594 2.158716 0.000000 9 H 2.448504 2.167952 1.733295 0.000000 10 H 4.278541 1.078120 2.481768 2.478005 0.000000 11 H 3.814838 1.076368 3.032363 2.471858 1.731698 12 C 4.022080 1.519193 2.805747 3.477408 2.135562 13 C 4.442736 2.511132 2.942129 4.147818 2.825187 14 H 4.520843 2.212168 3.741329 4.183935 2.909825 15 H 5.178474 3.489022 3.914392 5.167126 3.831022 16 H 4.417839 2.768644 2.539688 3.987828 2.831196 11 12 13 14 15 11 H 0.000000 12 C 2.134133 0.000000 13 C 3.358342 1.314311 0.000000 14 H 2.352679 1.070188 2.058871 0.000000 15 H 4.219679 2.086156 1.068569 2.398338 0.000000 16 H 3.785301 2.090440 1.070590 3.028129 1.814253 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 -2.211799 -0.835628 0.177536 2 1 0 -3.189900 -1.137257 -0.131710 3 1 0 -1.835707 -1.321942 1.058650 4 6 0 -1.501130 -0.007832 -0.577142 5 6 0 -0.475119 1.062841 -0.243871 6 1 0 -2.037820 0.273528 -1.472549 7 6 0 0.553085 0.658063 0.835317 8 1 0 0.038497 1.382842 -1.131901 9 1 0 -1.074336 1.886034 0.098022 10 1 0 1.172662 1.508033 1.071997 11 1 0 0.023970 0.394518 1.734845 12 6 0 1.431959 -0.504671 0.406857 13 6 0 2.255940 -0.480960 -0.616817 14 1 0 1.361669 -1.394678 0.996983 15 1 0 2.851200 -1.327968 -0.881546 16 1 0 2.372144 0.386015 -1.234079 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3098633 2.0547635 1.9288703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6611318034 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Physical Part 1\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999647 0.026073 -0.005066 0.000260 Ang= 3.04 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=4723324. 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) = -231.668052119 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006289499 0.023941683 -0.011700250 2 1 0.008098432 0.003828337 -0.005446648 3 1 -0.008823516 -0.005029415 0.007382472 4 6 0.003963703 -0.046218739 0.015865539 5 6 0.013045521 0.028807980 0.000799373 6 1 -0.000845853 0.001182447 -0.006115874 7 6 0.002199213 -0.001490929 -0.002078998 8 1 0.000761806 0.000188705 -0.005980927 9 1 -0.008072443 -0.004930347 0.003637627 10 1 -0.005383917 -0.000430804 -0.000813132 11 1 0.000659518 0.000673122 0.005231276 12 6 -0.000500738 -0.002591061 -0.000424542 13 6 -0.001298891 -0.000618653 0.000890731 14 1 0.002615266 0.001950313 0.002160289 15 1 0.001575679 0.002946533 -0.001313852 16 1 -0.001704281 -0.002209171 -0.002093085 ------------------------------------------------------------------- Cartesian Forces: Max 0.046218739 RMS 0.009916308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015944681 RMS 0.004611104 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= -5.46D-02 DEPred=-5.79D-02 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 1.19D+00 DXNew= 8.4853D-01 3.5635D+00 Trust test= 9.42D-01 RLast= 1.19D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00578 0.00677 0.01404 0.01873 Eigenvalues --- 0.02659 0.03046 0.03069 0.03073 0.04066 Eigenvalues --- 0.04098 0.05465 0.05549 0.09308 0.09920 Eigenvalues --- 0.12830 0.13183 0.15367 0.15924 0.16000 Eigenvalues --- 0.16000 0.16010 0.16129 0.21954 0.21983 Eigenvalues --- 0.22217 0.25537 0.28442 0.30606 0.31175 Eigenvalues --- 0.31349 0.31351 0.31472 0.31826 0.33598 Eigenvalues --- 0.33782 0.33875 0.33875 0.33899 0.36039 Eigenvalues --- 0.59028 0.62384 RFO step: Lambda=-1.65317139D-02 EMin= 2.36786653D-03 Quartic linear search produced a step of 0.39901. Iteration 1 RMS(Cart)= 0.09702909 RMS(Int)= 0.04409119 Iteration 2 RMS(Cart)= 0.05347891 RMS(Int)= 0.00639412 Iteration 3 RMS(Cart)= 0.00420153 RMS(Int)= 0.00520763 Iteration 4 RMS(Cart)= 0.00002887 RMS(Int)= 0.00520756 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00520756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02059 0.00312 -0.01323 0.02241 0.00918 2.02977 R2 2.03030 0.00093 -0.00821 0.01053 0.00232 2.03261 R3 2.50689 -0.00696 -0.02988 0.00435 -0.02554 2.48135 R4 2.87220 -0.00114 -0.01769 0.00724 -0.01045 2.86176 R5 2.04314 0.00179 -0.01479 0.01936 0.00457 2.04771 R6 2.91881 -0.00041 0.00738 -0.00843 -0.00105 2.91776 R7 2.03073 0.00560 -0.01778 0.03739 0.01960 2.05033 R8 2.02967 0.00894 -0.01708 0.05026 0.03318 2.06285 R9 2.03735 0.00544 -0.01556 0.03502 0.01945 2.05680 R10 2.03404 0.00531 -0.01481 0.03403 0.01922 2.05326 R11 2.87086 0.00025 -0.00881 0.00839 -0.00041 2.87044 R12 2.48369 0.00261 -0.00103 0.00734 0.00631 2.49000 R13 2.02236 0.00381 -0.00888 0.02192 0.01304 2.03540 R14 2.01930 0.00358 -0.00991 0.02186 0.01195 2.03125 R15 2.02312 0.00349 -0.00866 0.02055 0.01189 2.03501 A1 2.01497 0.00105 0.00834 0.00205 0.00975 2.02472 A2 2.09617 0.00029 -0.01846 0.01968 0.00058 2.09675 A3 2.16696 -0.00120 0.00831 -0.01451 -0.00683 2.16013 A4 2.31374 -0.01594 0.06076 -0.11212 -0.07508 2.23867 A5 1.94722 0.01067 0.03503 0.09776 0.10967 2.05689 A6 1.91067 0.00793 -0.01041 0.10007 0.06507 1.97573 A7 2.00201 0.00029 0.00081 0.00269 0.00341 2.00541 A8 1.92966 -0.00194 0.00467 -0.02352 -0.01892 1.91074 A9 1.80605 0.00382 -0.02745 0.07311 0.04588 1.85193 A10 1.91479 0.00119 0.01045 -0.00979 0.00034 1.91514 A11 1.92819 -0.00364 0.01095 -0.03773 -0.02723 1.90096 A12 1.87703 0.00029 -0.00046 -0.00180 -0.00255 1.87448 A13 1.90640 0.00066 -0.00243 0.00558 0.00314 1.90954 A14 1.89741 0.00036 -0.00391 0.00514 0.00124 1.89865 A15 1.96994 -0.00213 0.00196 -0.01388 -0.01192 1.95802 A16 1.86719 -0.00028 0.00125 -0.00136 -0.00015 1.86704 A17 1.91012 0.00055 0.00195 -0.00025 0.00170 1.91182 A18 1.90994 0.00094 0.00114 0.00543 0.00656 1.91651 A19 2.17553 -0.00083 0.00749 -0.01085 -0.00335 2.17218 A20 2.02972 0.00019 0.00663 -0.00481 0.00182 2.03154 A21 2.07792 0.00065 -0.01413 0.01565 0.00153 2.07945 A22 2.12692 -0.00045 -0.00386 -0.00016 -0.00402 2.12290 A23 2.13143 0.00025 -0.00193 0.00338 0.00145 2.13288 A24 2.02483 0.00021 0.00579 -0.00322 0.00257 2.02740 D1 2.58318 0.01406 0.28122 0.14719 0.43351 3.01668 D2 -0.00322 0.00352 0.15755 -0.09667 0.05575 0.05253 D3 -0.67158 0.01570 0.25105 0.22757 0.48375 -0.18784 D4 3.02521 0.00516 0.12737 -0.01629 0.10599 3.13120 D5 0.75527 -0.00713 -0.08568 -0.14397 -0.22705 0.52823 D6 2.93145 -0.00689 -0.06749 -0.17432 -0.23930 2.69215 D7 -1.34638 -0.00540 -0.08068 -0.14834 -0.22684 -1.57322 D8 -2.93311 0.00407 0.05405 0.09733 0.14912 -2.78399 D9 -0.75693 0.00431 0.07224 0.06697 0.13686 -0.62007 D10 1.24842 0.00581 0.05905 0.09296 0.14933 1.39775 D11 -3.04506 -0.00122 0.01800 -0.02955 -0.01141 -3.05647 D12 -1.01338 -0.00100 0.01593 -0.02523 -0.00916 -1.02253 D13 1.10907 -0.00095 0.01592 -0.02385 -0.00779 1.10128 D14 1.05414 0.00018 0.00304 0.00786 0.01098 1.06512 D15 3.08582 0.00041 0.00096 0.01218 0.01324 3.09906 D16 -1.07491 0.00045 0.00095 0.01355 0.01460 -1.06031 D17 -1.01232 0.00130 -0.00879 0.03911 0.03008 -0.98224 D18 1.01937 0.00153 -0.01086 0.04342 0.03233 1.05170 D19 -3.14137 0.00157 -0.01087 0.04480 0.03370 -3.10767 D20 1.08706 0.00060 0.00770 0.02736 0.03508 1.12214 D21 -2.05884 0.00055 0.00666 0.02594 0.03260 -2.02625 D22 -1.03990 0.00081 0.00809 0.02981 0.03791 -1.00199 D23 2.09738 0.00076 0.00705 0.02838 0.03543 2.13281 D24 -3.08078 0.00030 0.00484 0.02847 0.03330 -3.04748 D25 0.05651 0.00024 0.00379 0.02705 0.03082 0.08732 D26 -3.13650 -0.00006 0.00088 -0.00241 -0.00152 -3.13802 D27 0.00616 -0.00008 0.00132 -0.00353 -0.00220 0.00395 D28 0.00951 0.00000 0.00193 -0.00091 0.00102 0.01053 D29 -3.13102 -0.00002 0.00238 -0.00203 0.00034 -3.13068 Item Value Threshold Converged? Maximum Force 0.015945 0.000450 NO RMS Force 0.004611 0.000300 NO Maximum Displacement 0.677632 0.001800 NO RMS Displacement 0.138002 0.001200 NO Predicted change in Energy=-1.688392D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351961 -2.627813 0.360375 2 1 0 -1.343272 -2.976392 0.481804 3 1 0 -2.665492 -1.847942 1.031527 4 6 0 -3.101867 -3.103472 -0.606866 5 6 0 -4.575365 -2.859873 -0.857466 6 1 0 -2.685559 -3.883549 -1.233250 7 6 0 -5.096047 -1.484354 -0.387555 8 1 0 -4.789419 -2.991451 -1.912961 9 1 0 -5.108299 -3.643797 -0.316110 10 1 0 -6.174032 -1.437622 -0.530415 11 1 0 -4.912892 -1.386638 0.678970 12 6 0 -4.434862 -0.336354 -1.130666 13 6 0 -4.559015 -0.115444 -2.423721 14 1 0 -3.833258 0.333481 -0.539473 15 1 0 -4.067227 0.710757 -2.904272 16 1 0 -5.155904 -0.747514 -3.059240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074107 0.000000 3 H 1.075613 1.823145 0.000000 4 C 1.313075 2.072199 2.109765 0.000000 5 C 2.545685 3.500520 2.870524 1.514376 0.000000 6 H 2.056162 2.359254 3.045211 1.083601 2.181855 7 C 3.065437 4.131015 2.837884 2.578060 1.544014 8 H 3.352833 4.196553 3.806401 2.136882 1.084990 9 H 3.014508 3.906088 3.317910 2.098156 1.091614 10 H 4.101011 5.169975 3.862367 3.495583 2.164601 11 H 2.863631 3.912592 2.321186 2.807259 2.155222 12 C 3.436926 4.373533 3.176578 3.115796 2.542149 13 C 4.351353 5.193082 4.304151 3.788477 3.159955 14 H 3.431214 4.265947 2.930926 3.514559 3.293835 15 H 4.974546 5.699167 4.899216 4.556132 4.146928 16 H 4.805350 5.660658 4.914007 3.972876 3.105945 6 7 8 9 10 6 H 0.000000 7 C 3.504538 0.000000 8 H 2.384129 2.166155 0.000000 9 H 2.601595 2.160660 1.754187 0.000000 10 H 4.318099 1.088414 2.498594 2.459455 0.000000 11 H 3.853851 1.086540 3.051029 2.474498 1.748052 12 C 3.956409 1.518974 2.790562 3.472203 2.144249 13 C 4.373291 2.511631 2.930082 4.146446 2.817986 14 H 4.425142 2.218612 3.722350 4.182627 2.935322 15 H 5.080253 3.494402 3.900077 5.171513 3.832670 16 H 4.389938 2.772078 2.546276 3.989421 2.812079 11 12 13 14 15 11 H 0.000000 12 C 2.146251 0.000000 13 C 3.371625 1.317651 0.000000 14 H 2.368338 1.077087 2.068488 0.000000 15 H 4.237197 2.092194 1.074891 2.406107 0.000000 16 H 3.800230 2.099607 1.076882 3.044202 1.826413 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 -2.040535 -0.897100 0.200883 2 1 0 -2.852994 -1.512387 -0.138290 3 1 0 -1.647850 -1.129223 1.174977 4 6 0 -1.540896 0.027722 -0.586030 5 6 0 -0.509691 1.085575 -0.253017 6 1 0 -2.006634 0.175089 -1.553274 7 6 0 0.512079 0.679048 0.830819 8 1 0 0.012925 1.378762 -1.157515 9 1 0 -1.069656 1.954885 0.096786 10 1 0 1.152340 1.528566 1.061103 11 1 0 -0.024820 0.430282 1.742095 12 6 0 1.367556 -0.499630 0.399358 13 6 0 2.213789 -0.476559 -0.610376 14 1 0 1.263427 -1.403416 0.975938 15 1 0 2.795273 -1.339927 -0.878453 16 1 0 2.364172 0.403027 -1.213191 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0461451 2.1861023 2.0246888 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 221.1752831286 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= 9.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Physical Part 1\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.006688 -0.001273 -0.009883 Ang= 1.38 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=4723437. 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) = -231.684158941 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 0.004503338 0.008565610 -0.001288154 2 1 0.000038821 0.001457587 0.000844502 3 1 -0.001392764 -0.003230032 0.000223865 4 6 -0.002259954 -0.016272448 -0.001645390 5 6 0.000052961 0.001299239 0.003256104 6 1 -0.000349929 0.004578359 0.001494335 7 6 0.000128242 0.000335614 0.001745655 8 1 0.000263584 0.001028479 0.001351626 9 1 -0.001571564 0.001569740 -0.003554341 10 1 0.002393187 -0.001287625 -0.000042100 11 1 -0.001374628 0.000637978 -0.002356154 12 6 0.000279659 0.002717401 -0.001169292 13 6 -0.000775150 0.000318825 0.001158600 14 1 -0.000040918 -0.001484763 -0.001293608 15 1 -0.000565727 -0.001063184 0.000433709 16 1 0.000670843 0.000829219 0.000840643 ------------------------------------------------------------------- Cartesian Forces: Max 0.016272448 RMS 0.003148937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005523091 RMS 0.001713937 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= -1.61D-02 DEPred=-1.69D-02 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 8.37D-01 DXNew= 1.4270D+00 2.5097D+00 Trust test= 9.54D-01 RLast= 8.37D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00577 0.00678 0.01404 0.01884 Eigenvalues --- 0.02560 0.03065 0.03069 0.03082 0.04110 Eigenvalues --- 0.04182 0.05483 0.05603 0.09202 0.09889 Eigenvalues --- 0.12767 0.13191 0.15836 0.15985 0.16000 Eigenvalues --- 0.16002 0.16015 0.16182 0.21955 0.21981 Eigenvalues --- 0.22188 0.24535 0.28442 0.30774 0.31293 Eigenvalues --- 0.31348 0.31351 0.31733 0.32122 0.33744 Eigenvalues --- 0.33780 0.33874 0.33875 0.33918 0.36054 Eigenvalues --- 0.59023 0.62834 RFO step: Lambda=-2.11421284D-03 EMin= 2.35707486D-03 Quartic linear search produced a step of 0.24274. Iteration 1 RMS(Cart)= 0.09835566 RMS(Int)= 0.00562903 Iteration 2 RMS(Cart)= 0.00792435 RMS(Int)= 0.00143067 Iteration 3 RMS(Cart)= 0.00002729 RMS(Int)= 0.00143047 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02977 -0.00034 0.00223 -0.00346 -0.00123 2.02854 R2 2.03261 -0.00180 0.00056 -0.00667 -0.00611 2.02650 R3 2.48135 0.00410 -0.00620 0.00861 0.00241 2.48377 R4 2.86176 0.00125 -0.00254 0.00058 -0.00196 2.85980 R5 2.04771 -0.00429 0.00111 -0.01764 -0.01653 2.03118 R6 2.91776 0.00044 -0.00025 0.00082 0.00057 2.91833 R7 2.05033 -0.00149 0.00476 -0.00925 -0.00449 2.04584 R8 2.06285 -0.00212 0.00805 -0.01390 -0.00585 2.05701 R9 2.05680 -0.00242 0.00472 -0.01261 -0.00789 2.04891 R10 2.05326 -0.00249 0.00467 -0.01245 -0.00778 2.04548 R11 2.87044 0.00082 -0.00010 0.00337 0.00327 2.87372 R12 2.49000 -0.00231 0.00153 -0.00488 -0.00335 2.48665 R13 2.03540 -0.00166 0.00316 -0.00783 -0.00466 2.03074 R14 2.03125 -0.00127 0.00290 -0.00635 -0.00345 2.02780 R15 2.03501 -0.00135 0.00289 -0.00651 -0.00363 2.03138 A1 2.02472 -0.00036 0.00237 -0.00208 -0.00063 2.02409 A2 2.09675 0.00279 0.00014 0.01982 0.01905 2.11580 A3 2.16013 -0.00233 -0.00166 -0.01437 -0.01694 2.14319 A4 2.23867 -0.00552 -0.01822 -0.01809 -0.04297 2.19570 A5 2.05689 0.00204 0.02662 0.00712 0.02710 2.08399 A6 1.97573 0.00387 0.01579 0.01835 0.02746 2.00320 A7 2.00541 -0.00087 0.00083 -0.00545 -0.00477 2.00064 A8 1.91074 0.00014 -0.00459 -0.00153 -0.00621 1.90454 A9 1.85193 0.00220 0.01114 0.02339 0.03453 1.88646 A10 1.91514 -0.00024 0.00008 -0.01153 -0.01158 1.90355 A11 1.90096 -0.00045 -0.00661 0.00809 0.00126 1.90222 A12 1.87448 -0.00073 -0.00062 -0.01243 -0.01306 1.86141 A13 1.90954 -0.00135 0.00076 -0.01593 -0.01514 1.89440 A14 1.89865 0.00007 0.00030 0.00724 0.00744 1.90609 A15 1.95802 0.00203 -0.00289 0.01455 0.01159 1.96961 A16 1.86704 0.00012 -0.00004 -0.00492 -0.00493 1.86211 A17 1.91182 -0.00035 0.00041 -0.00423 -0.00377 1.90804 A18 1.91651 -0.00061 0.00159 0.00237 0.00382 1.92033 A19 2.17218 -0.00062 -0.00081 -0.00268 -0.00349 2.16869 A20 2.03154 0.00057 0.00044 0.00348 0.00392 2.03546 A21 2.07945 0.00005 0.00037 -0.00080 -0.00043 2.07901 A22 2.12290 0.00021 -0.00098 0.00212 0.00114 2.12404 A23 2.13288 -0.00014 0.00035 -0.00125 -0.00090 2.13198 A24 2.02740 -0.00007 0.00062 -0.00087 -0.00025 2.02716 D1 3.01668 0.00215 0.10523 -0.01965 0.08632 3.10300 D2 0.05253 -0.00120 0.01353 -0.07636 -0.06356 -0.01102 D3 -0.18784 0.00411 0.11743 0.04721 0.16536 -0.02247 D4 3.13120 0.00076 0.02573 -0.00950 0.01549 -3.13650 D5 0.52823 -0.00167 -0.05511 -0.06058 -0.11516 0.41307 D6 2.69215 -0.00252 -0.05809 -0.08114 -0.13871 2.55343 D7 -1.57322 -0.00213 -0.05506 -0.08400 -0.13873 -1.71195 D8 -2.78399 0.00145 0.03620 -0.00679 0.02902 -2.75497 D9 -0.62007 0.00060 0.03322 -0.02735 0.00546 -0.61461 D10 1.39775 0.00098 0.03625 -0.03022 0.00545 1.40320 D11 -3.05647 -0.00039 -0.00277 0.02222 0.01950 -3.03698 D12 -1.02253 -0.00096 -0.00222 0.01156 0.00935 -1.01318 D13 1.10128 -0.00036 -0.00189 0.02901 0.02721 1.12849 D14 1.06512 0.00026 0.00267 0.03753 0.04019 1.10531 D15 3.09906 -0.00031 0.00321 0.02686 0.03004 3.12911 D16 -1.06031 0.00029 0.00354 0.04432 0.04790 -1.01241 D17 -0.98224 0.00154 0.00730 0.05441 0.06165 -0.92059 D18 1.05170 0.00097 0.00785 0.04374 0.05150 1.10321 D19 -3.10767 0.00157 0.00818 0.06119 0.06936 -3.03831 D20 1.12214 0.00016 0.00852 0.13932 0.14782 1.26995 D21 -2.02625 0.00015 0.00791 0.13962 0.14752 -1.87873 D22 -1.00199 0.00076 0.00920 0.15278 0.16198 -0.84001 D23 2.13281 0.00074 0.00860 0.15308 0.16168 2.29449 D24 -3.04748 0.00117 0.00808 0.15985 0.16795 -2.87953 D25 0.08732 0.00116 0.00748 0.16015 0.16765 0.25497 D26 -3.13802 0.00007 -0.00037 0.00293 0.00256 -3.13546 D27 0.00395 0.00007 -0.00053 0.00333 0.00279 0.00675 D28 0.01053 0.00008 0.00025 0.00261 0.00285 0.01338 D29 -3.13068 0.00008 0.00008 0.00300 0.00308 -3.12759 Item Value Threshold Converged? Maximum Force 0.005523 0.000450 NO RMS Force 0.001714 0.000300 NO Maximum Displacement 0.336406 0.001800 NO RMS Displacement 0.097690 0.001200 NO Predicted change in Energy=-2.159852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.378481 -2.592392 0.368059 2 1 0 -1.355973 -2.872542 0.536285 3 1 0 -2.767211 -1.826295 1.009916 4 6 0 -3.100899 -3.176530 -0.561682 5 6 0 -4.559065 -2.897788 -0.855368 6 1 0 -2.656889 -3.942016 -1.171763 7 6 0 -5.050985 -1.504369 -0.406698 8 1 0 -4.734507 -3.009560 -1.917807 9 1 0 -5.155674 -3.660872 -0.358739 10 1 0 -6.122162 -1.449379 -0.565217 11 1 0 -4.888227 -1.394938 0.657806 12 6 0 -4.372371 -0.368815 -1.156729 13 6 0 -4.616005 -0.060802 -2.412639 14 1 0 -3.655240 0.211533 -0.605615 15 1 0 -4.108311 0.746966 -2.903792 16 1 0 -5.332473 -0.600178 -3.005336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073455 0.000000 3 H 1.072379 1.819493 0.000000 4 C 1.314353 2.083916 2.098666 0.000000 5 C 2.518926 3.492440 2.799665 1.513340 0.000000 6 H 2.066409 2.398663 3.041080 1.074855 2.192896 7 C 2.987695 4.051448 2.706668 2.573514 1.544314 8 H 3.309090 4.178018 3.720475 2.129702 1.082613 9 H 3.063117 3.982494 3.308118 2.120819 1.088521 10 H 4.024007 5.094630 3.725427 3.480099 2.150662 11 H 2.795832 3.830784 2.192889 2.802813 2.157916 12 C 3.353338 4.270083 3.065149 3.139106 2.553699 13 C 4.375813 5.218222 4.271871 3.928021 3.236792 14 H 3.231121 4.012740 2.747958 3.433393 3.247638 15 H 4.984840 5.701784 4.872097 4.679122 4.205170 16 H 4.906606 5.789583 4.919978 4.193919 3.240299 6 7 8 9 10 6 H 0.000000 7 C 3.501305 0.000000 8 H 2.396363 2.156202 0.000000 9 H 2.642721 2.159575 1.741345 0.000000 10 H 4.311525 1.084238 2.487820 2.422279 0.000000 11 H 3.848870 1.082421 3.043751 2.497869 1.738201 12 C 3.963694 1.520706 2.771988 3.476779 2.139923 13 C 4.521253 2.509360 2.992336 4.179743 2.758554 14 H 4.309198 2.220808 3.641717 4.160261 2.974216 15 H 5.205104 3.491793 3.933927 5.196470 3.787935 16 H 4.657105 2.765812 2.710241 4.050134 2.701653 11 12 13 14 15 11 H 0.000000 12 C 2.147458 0.000000 13 C 3.358818 1.315879 0.000000 14 H 2.386889 1.074620 2.064600 0.000000 15 H 4.228594 2.089718 1.073068 2.402827 0.000000 16 H 3.774601 2.095870 1.074962 3.038198 1.823097 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 -1.985709 -0.937756 0.151724 2 1 0 -2.767724 -1.594711 -0.178685 3 1 0 -1.555181 -1.163603 1.107566 4 6 0 -1.603865 0.087458 -0.576737 5 6 0 -0.549914 1.103116 -0.192259 6 1 0 -2.076331 0.265787 -1.525572 7 6 0 0.479786 0.601407 0.843555 8 1 0 -0.026638 1.425858 -1.083365 9 1 0 -1.055727 1.980245 0.207338 10 1 0 1.117517 1.431615 1.125736 11 1 0 -0.040033 0.289868 1.740421 12 6 0 1.339505 -0.537427 0.317735 13 6 0 2.294673 -0.392908 -0.575744 14 1 0 1.142456 -1.514577 0.719178 15 1 0 2.873395 -1.227383 -0.922451 16 1 0 2.541409 0.563561 -0.999809 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2256991 2.1756351 1.9929479 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 221.4107164477 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= 9.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Physical Part 1\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999323 -0.036060 0.002668 -0.006755 Ang= -4.22 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=4723389. 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) = -231.686219313 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 0.003163763 -0.001322632 0.001564194 2 1 0.000229596 0.000561948 -0.000216784 3 1 0.000447067 0.000344159 -0.000170733 4 6 -0.001638318 0.000776557 -0.000476920 5 6 0.000057485 -0.000344839 0.000913144 6 1 0.000993251 -0.001042744 0.000433253 7 6 -0.001321561 0.001048838 -0.000535533 8 1 0.000084473 0.001047200 -0.001306460 9 1 -0.000534240 0.000108853 -0.000524717 10 1 -0.000525369 -0.000420008 -0.000760549 11 1 -0.000607808 0.000802178 0.000258752 12 6 -0.000289380 -0.000382745 0.001201798 13 6 -0.000863985 0.000112540 0.000094338 14 1 0.001012198 -0.001153881 -0.000285628 15 1 0.000094054 0.000060964 -0.000168309 16 1 -0.000301225 -0.000196388 -0.000019845 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163763 RMS 0.000858519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004414040 RMS 0.001159865 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= -2.06D-03 DEPred=-2.16D-03 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 2.4000D+00 1.5530D+00 Trust test= 9.54D-01 RLast= 5.18D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00572 0.00652 0.01399 0.02012 Eigenvalues --- 0.02854 0.03062 0.03069 0.03187 0.04058 Eigenvalues --- 0.04198 0.05492 0.05577 0.09305 0.09776 Eigenvalues --- 0.12824 0.13161 0.15821 0.15992 0.16001 Eigenvalues --- 0.16002 0.16068 0.16226 0.21816 0.22013 Eigenvalues --- 0.22462 0.26725 0.28575 0.30811 0.31334 Eigenvalues --- 0.31349 0.31390 0.31717 0.32656 0.33740 Eigenvalues --- 0.33865 0.33874 0.33889 0.34308 0.37366 Eigenvalues --- 0.59173 0.62222 RFO step: Lambda=-1.37858067D-03 EMin= 1.83690629D-03 Quartic linear search produced a step of 0.13872. Iteration 1 RMS(Cart)= 0.10360698 RMS(Int)= 0.01116337 Iteration 2 RMS(Cart)= 0.01596886 RMS(Int)= 0.00019952 Iteration 3 RMS(Cart)= 0.00022774 RMS(Int)= 0.00010545 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02854 0.00004 -0.00017 -0.00023 -0.00040 2.02814 R2 2.02650 -0.00002 -0.00085 -0.00056 -0.00140 2.02510 R3 2.48377 0.00276 0.00033 0.00256 0.00289 2.48666 R4 2.85980 0.00342 -0.00027 0.00697 0.00669 2.86649 R5 2.03118 0.00091 -0.00229 0.00091 -0.00138 2.02980 R6 2.91833 0.00071 0.00008 0.00161 0.00169 2.92002 R7 2.04584 0.00116 -0.00062 0.00369 0.00307 2.04891 R8 2.05701 -0.00002 -0.00081 -0.00012 -0.00093 2.05608 R9 2.04891 0.00061 -0.00109 0.00159 0.00049 2.04941 R10 2.04548 0.00024 -0.00108 0.00064 -0.00044 2.04504 R11 2.87372 -0.00173 0.00045 -0.00591 -0.00546 2.86826 R12 2.48665 0.00028 -0.00046 0.00060 0.00014 2.48679 R13 2.03074 -0.00009 -0.00065 -0.00036 -0.00101 2.02973 R14 2.02780 0.00017 -0.00048 0.00052 0.00004 2.02784 R15 2.03138 0.00031 -0.00050 0.00100 0.00050 2.03188 A1 2.02409 -0.00039 -0.00009 -0.00143 -0.00165 2.02244 A2 2.11580 0.00009 0.00264 0.00129 0.00380 2.11960 A3 2.14319 0.00031 -0.00235 0.00043 -0.00205 2.14114 A4 2.19570 0.00441 -0.00596 0.01004 0.00364 2.19934 A5 2.08399 -0.00316 0.00376 -0.00856 -0.00524 2.07875 A6 2.00320 -0.00125 0.00381 -0.00148 0.00188 2.00508 A7 2.00064 0.00372 -0.00066 0.01540 0.01467 2.01532 A8 1.90454 -0.00107 -0.00086 -0.00753 -0.00832 1.89622 A9 1.88646 -0.00064 0.00479 0.00733 0.01205 1.89851 A10 1.90355 -0.00161 -0.00161 -0.01210 -0.01371 1.88985 A11 1.90222 -0.00123 0.00018 -0.00366 -0.00370 1.89852 A12 1.86141 0.00066 -0.00181 -0.00024 -0.00208 1.85933 A13 1.89440 0.00041 -0.00210 -0.00217 -0.00429 1.89011 A14 1.90609 0.00083 0.00103 0.00674 0.00777 1.91386 A15 1.96961 -0.00176 0.00161 -0.00852 -0.00694 1.96268 A16 1.86211 -0.00023 -0.00068 0.00189 0.00122 1.86333 A17 1.90804 0.00042 -0.00052 -0.00061 -0.00117 1.90687 A18 1.92033 0.00042 0.00053 0.00316 0.00368 1.92401 A19 2.16869 -0.00138 -0.00048 -0.00691 -0.00745 2.16124 A20 2.03546 0.00043 0.00054 0.00193 0.00242 2.03789 A21 2.07901 0.00095 -0.00006 0.00510 0.00499 2.08400 A22 2.12404 0.00022 0.00016 0.00145 0.00160 2.12565 A23 2.13198 -0.00027 -0.00012 -0.00174 -0.00186 2.13012 A24 2.02716 0.00005 -0.00003 0.00029 0.00026 2.02742 D1 3.10300 0.00050 0.01197 0.01864 0.03061 3.13361 D2 -0.01102 0.00054 -0.00882 0.01862 0.00982 -0.00121 D3 -0.02247 -0.00043 0.02294 -0.00406 0.01887 -0.00361 D4 -3.13650 -0.00039 0.00215 -0.00408 -0.00193 -3.13843 D5 0.41307 -0.00007 -0.01598 -0.04479 -0.06069 0.35237 D6 2.55343 -0.00037 -0.01924 -0.05551 -0.07474 2.47869 D7 -1.71195 -0.00051 -0.01925 -0.05580 -0.07515 -1.78710 D8 -2.75497 -0.00014 0.00403 -0.04488 -0.04077 -2.79574 D9 -0.61461 -0.00044 0.00076 -0.05560 -0.05482 -0.66942 D10 1.40320 -0.00057 0.00076 -0.05589 -0.05522 1.34797 D11 -3.03698 -0.00041 0.00270 0.00658 0.00929 -3.02768 D12 -1.01318 -0.00001 0.00130 0.01129 0.01258 -1.00060 D13 1.12849 -0.00008 0.00377 0.01440 0.01816 1.14665 D14 1.10531 -0.00039 0.00558 0.01484 0.02046 1.12577 D15 3.12911 0.00000 0.00417 0.01955 0.02375 -3.13033 D16 -1.01241 -0.00006 0.00665 0.02265 0.02932 -0.98308 D17 -0.92059 0.00039 0.00855 0.02383 0.03236 -0.88823 D18 1.10321 0.00078 0.00714 0.02854 0.03565 1.13886 D19 -3.03831 0.00072 0.00962 0.03164 0.04123 -2.99708 D20 1.26995 0.00044 0.02051 0.19358 0.21410 1.48405 D21 -1.87873 0.00072 0.02046 0.21236 0.23282 -1.64591 D22 -0.84001 0.00079 0.02247 0.20239 0.22486 -0.61515 D23 2.29449 0.00107 0.02243 0.22117 0.24358 2.53808 D24 -2.87953 0.00059 0.02330 0.19864 0.22195 -2.65759 D25 0.25497 0.00086 0.02326 0.21741 0.24067 0.49564 D26 -3.13546 0.00021 0.00036 0.01165 0.01201 -3.12345 D27 0.00675 0.00021 0.00039 0.01196 0.01235 0.01910 D28 0.01338 -0.00007 0.00040 -0.00755 -0.00716 0.00622 D29 -3.12759 -0.00007 0.00043 -0.00724 -0.00682 -3.13441 Item Value Threshold Converged? Maximum Force 0.004414 0.000450 NO RMS Force 0.001160 0.000300 NO Maximum Displacement 0.410078 0.001800 NO RMS Displacement 0.116099 0.001200 NO Predicted change in Energy=-9.522341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370342 -2.591521 0.413156 2 1 0 -1.352923 -2.868313 0.613396 3 1 0 -2.760184 -1.785223 1.001637 4 6 0 -3.084868 -3.215847 -0.498556 5 6 0 -4.528181 -2.918528 -0.858249 6 1 0 -2.636975 -4.018958 -1.053669 7 6 0 -5.039254 -1.518001 -0.452050 8 1 0 -4.647464 -3.026286 -1.930502 9 1 0 -5.165767 -3.670898 -0.398651 10 1 0 -6.103400 -1.471576 -0.655951 11 1 0 -4.919725 -1.382212 0.614912 12 6 0 -4.336194 -0.403432 -1.205183 13 6 0 -4.702235 0.020513 -2.395987 14 1 0 -3.486576 0.044289 -0.724187 15 1 0 -4.170908 0.800791 -2.906256 16 1 0 -5.549477 -0.392773 -2.913179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073243 0.000000 3 H 1.071636 1.817745 0.000000 4 C 1.315883 2.087307 2.098256 0.000000 5 C 2.525802 3.500075 2.805240 1.516882 0.000000 6 H 2.064035 2.398307 3.037932 1.074125 2.196769 7 C 3.004017 4.067869 2.716390 2.589298 1.545208 8 H 3.296519 4.165378 3.701283 2.127936 1.084235 9 H 3.104591 4.025688 3.362053 2.132415 1.088029 10 H 4.041410 5.111668 3.744738 3.489812 2.148467 11 H 2.828868 3.864011 2.230604 2.822894 2.164204 12 C 3.357281 4.275837 3.043552 3.158293 2.546160 13 C 4.489068 5.349729 4.309999 4.085358 3.321580 14 H 3.080101 3.850306 2.617867 3.292531 3.143437 15 H 5.076250 5.813030 4.893796 4.807274 4.260905 16 H 5.099598 6.014657 5.004484 4.458077 3.412510 6 7 8 9 10 6 H 0.000000 7 C 3.519612 0.000000 8 H 2.407550 2.148078 0.000000 9 H 2.635333 2.157271 1.740899 0.000000 10 H 4.320120 1.084499 2.482207 2.404657 0.000000 11 H 3.866205 1.082190 3.042407 2.515140 1.739013 12 C 3.997790 1.517817 2.739040 3.466268 2.136727 13 C 4.731220 2.501899 3.082638 4.222644 2.686507 14 H 4.164175 2.219373 3.497325 4.090020 3.024941 15 H 5.386558 3.486251 3.978156 5.222435 3.736582 16 H 5.008958 2.753838 2.952063 4.149239 2.562367 11 12 13 14 15 11 H 0.000000 12 C 2.147386 0.000000 13 C 3.328732 1.315952 0.000000 14 H 2.425285 1.074087 2.067198 0.000000 15 H 4.210089 2.090722 1.073087 2.408740 0.000000 16 H 3.717930 2.095094 1.075226 3.039452 1.823484 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 -2.013268 -0.941449 0.153886 2 1 0 -2.809410 -1.585709 -0.166951 3 1 0 -1.531215 -1.214777 1.071122 4 6 0 -1.664365 0.118331 -0.543739 5 6 0 -0.566399 1.101136 -0.183886 6 1 0 -2.188970 0.340284 -1.454383 7 6 0 0.492446 0.578799 0.812949 8 1 0 -0.058295 1.401510 -1.093375 9 1 0 -1.021656 1.999598 0.227592 10 1 0 1.147444 1.402058 1.076313 11 1 0 0.007002 0.261618 1.726664 12 6 0 1.320702 -0.555451 0.237417 13 6 0 2.390745 -0.376544 -0.507384 14 1 0 0.990274 -1.554117 0.454545 15 1 0 2.943064 -1.203180 -0.911282 16 1 0 2.762597 0.603782 -0.745708 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5215209 2.1112225 1.9117220 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6969654402 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= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Physical Part 1\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.011320 0.000519 0.001650 Ang= -1.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723432. 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) = -231.687542168 A.U. after 12 cycles NFock= 12 Conv=0.93D-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 0.001433316 -0.001333832 0.000146612 2 1 0.000012161 -0.000429100 0.000088962 3 1 0.000048082 0.000830053 0.000255003 4 6 -0.002018594 0.003447346 0.000792745 5 6 0.000644228 -0.000992187 -0.000763060 6 1 0.000401815 -0.001580107 -0.000222639 7 6 -0.000674893 0.001597831 -0.000674330 8 1 0.000144577 0.000548378 -0.000572274 9 1 0.000663399 -0.000639186 0.000310453 10 1 -0.000057161 -0.000477311 -0.000840427 11 1 -0.000061722 0.000423098 0.001003559 12 6 -0.000576524 -0.000916987 0.000943607 13 6 -0.000653452 0.000526934 -0.000067508 14 1 0.000779100 -0.001062202 -0.000422875 15 1 0.000173276 0.000060042 -0.000193236 16 1 -0.000257609 -0.000002772 0.000215407 ------------------------------------------------------------------- Cartesian Forces: Max 0.003447346 RMS 0.000891345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003292156 RMS 0.000726840 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.32D-03 DEPred=-9.52D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-01 DXNew= 2.6117D+00 1.7723D+00 Trust test= 1.39D+00 RLast= 5.91D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00564 0.00673 0.01398 0.02008 Eigenvalues --- 0.02860 0.03061 0.03069 0.03771 0.04081 Eigenvalues --- 0.04297 0.05475 0.05739 0.09251 0.10191 Eigenvalues --- 0.12850 0.13650 0.15891 0.15985 0.16001 Eigenvalues --- 0.16002 0.16063 0.16441 0.21945 0.22067 Eigenvalues --- 0.23642 0.25170 0.28316 0.30832 0.31285 Eigenvalues --- 0.31350 0.31469 0.31955 0.32373 0.33794 Eigenvalues --- 0.33852 0.33875 0.33882 0.34220 0.40113 Eigenvalues --- 0.59686 0.64166 RFO step: Lambda=-7.71954680D-04 EMin= 3.38431563D-04 Quartic linear search produced a step of 1.45469. Iteration 1 RMS(Cart)= 0.11783065 RMS(Int)= 0.08761777 Iteration 2 RMS(Cart)= 0.10093140 RMS(Int)= 0.02856295 Iteration 3 RMS(Cart)= 0.04669573 RMS(Int)= 0.00134404 Iteration 4 RMS(Cart)= 0.00186279 RMS(Int)= 0.00010561 Iteration 5 RMS(Cart)= 0.00000153 RMS(Int)= 0.00010560 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02814 0.00014 -0.00058 0.00055 -0.00003 2.02811 R2 2.02510 0.00075 -0.00204 0.00341 0.00136 2.02646 R3 2.48666 0.00071 0.00421 0.00131 0.00551 2.49217 R4 2.86649 -0.00005 0.00974 -0.00433 0.00540 2.87189 R5 2.02980 0.00146 -0.00201 0.00557 0.00357 2.03337 R6 2.92002 0.00056 0.00246 0.00258 0.00504 2.92506 R7 2.04891 0.00050 0.00446 0.00039 0.00485 2.05375 R8 2.05608 0.00018 -0.00135 0.00020 -0.00115 2.05492 R9 2.04941 0.00019 0.00072 -0.00080 -0.00008 2.04932 R10 2.04504 0.00104 -0.00063 0.00458 0.00395 2.04899 R11 2.86826 -0.00151 -0.00794 -0.00639 -0.01433 2.85393 R12 2.48679 0.00043 0.00020 0.00050 0.00070 2.48749 R13 2.02973 -0.00002 -0.00147 -0.00061 -0.00208 2.02765 R14 2.02784 0.00022 0.00005 0.00040 0.00046 2.02830 R15 2.03188 0.00010 0.00073 -0.00049 0.00024 2.03212 A1 2.02244 0.00001 -0.00240 0.00093 -0.00150 2.02094 A2 2.11960 -0.00048 0.00552 -0.00395 0.00154 2.12114 A3 2.14114 0.00047 -0.00299 0.00293 -0.00009 2.14104 A4 2.19934 0.00329 0.00529 0.01638 0.02158 2.22092 A5 2.07875 -0.00167 -0.00763 -0.00688 -0.01459 2.06416 A6 2.00508 -0.00162 0.00274 -0.00964 -0.00698 1.99810 A7 2.01532 0.00103 0.02134 -0.00126 0.02000 2.03532 A8 1.89622 0.00002 -0.01210 0.00658 -0.00530 1.89091 A9 1.89851 -0.00118 0.01753 -0.01870 -0.00137 1.89714 A10 1.88985 -0.00058 -0.01994 0.00267 -0.01721 1.87263 A11 1.89852 0.00032 -0.00538 0.00551 -0.00025 1.89827 A12 1.85933 0.00036 -0.00303 0.00600 0.00290 1.86223 A13 1.89011 0.00038 -0.00624 0.00144 -0.00495 1.88516 A14 1.91386 0.00011 0.01131 -0.00391 0.00746 1.92132 A15 1.96268 -0.00119 -0.01009 -0.00662 -0.01679 1.94589 A16 1.86333 0.00006 0.00177 0.00706 0.00884 1.87217 A17 1.90687 0.00020 -0.00171 -0.00018 -0.00210 1.90477 A18 1.92401 0.00050 0.00535 0.00293 0.00834 1.93235 A19 2.16124 -0.00044 -0.01083 -0.00080 -0.01192 2.14933 A20 2.03789 -0.00001 0.00353 -0.00130 0.00194 2.03983 A21 2.08400 0.00045 0.00725 0.00199 0.00895 2.09295 A22 2.12565 0.00019 0.00233 0.00158 0.00391 2.12956 A23 2.13012 -0.00031 -0.00271 -0.00272 -0.00543 2.12469 A24 2.02742 0.00012 0.00038 0.00114 0.00151 2.02892 D1 3.13361 -0.00058 0.04453 -0.03959 0.00490 3.13851 D2 -0.00121 0.00000 0.01428 -0.01279 0.00153 0.00032 D3 -0.00361 -0.00061 0.02745 -0.01414 0.01327 0.00966 D4 -3.13843 -0.00004 -0.00280 0.01266 0.00990 -3.12853 D5 0.35237 0.00017 -0.08829 -0.00685 -0.09505 0.25732 D6 2.47869 0.00014 -0.10872 0.00083 -0.10790 2.37079 D7 -1.78710 -0.00006 -0.10932 0.00144 -0.10804 -1.89514 D8 -2.79574 -0.00039 -0.05931 -0.03265 -0.09182 -2.88756 D9 -0.66942 -0.00041 -0.07974 -0.02498 -0.10467 -0.77409 D10 1.34797 -0.00061 -0.08033 -0.02437 -0.10481 1.24316 D11 -3.02768 0.00021 0.01352 0.02961 0.04313 -2.98456 D12 -1.00060 0.00056 0.01830 0.03671 0.05496 -0.94564 D13 1.14665 0.00046 0.02642 0.03304 0.05935 1.20600 D14 1.12577 -0.00007 0.02976 0.01986 0.04975 1.17552 D15 -3.13033 0.00027 0.03454 0.02695 0.06159 -3.06874 D16 -0.98308 0.00017 0.04266 0.02329 0.06597 -0.91711 D17 -0.88823 -0.00035 0.04708 0.00845 0.05555 -0.83268 D18 1.13886 -0.00001 0.05186 0.01555 0.06738 1.20624 D19 -2.99708 -0.00011 0.05998 0.01188 0.07177 -2.92531 D20 1.48405 0.00073 0.31145 0.15300 0.46453 1.94858 D21 -1.64591 0.00093 0.33868 0.16438 0.50305 -1.14286 D22 -0.61515 0.00088 0.32711 0.15559 0.48272 -0.13243 D23 2.53808 0.00108 0.35434 0.16696 0.52123 3.05931 D24 -2.65759 0.00041 0.32287 0.14543 0.46833 -2.18926 D25 0.49564 0.00060 0.35010 0.15680 0.50684 1.00248 D26 -3.12345 0.00023 0.01748 0.01193 0.02947 -3.09398 D27 0.01910 0.00031 0.01797 0.01671 0.03474 0.05384 D28 0.00622 0.00002 -0.01042 0.00026 -0.01022 -0.00399 D29 -3.13441 0.00011 -0.00992 0.00503 -0.00495 -3.13936 Item Value Threshold Converged? Maximum Force 0.003292 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.892303 0.001800 NO RMS Displacement 0.252571 0.001200 NO Predicted change in Energy=-2.332003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361636 -2.581305 0.512477 2 1 0 -1.373134 -2.881594 0.803178 3 1 0 -2.743113 -1.702720 0.994676 4 6 0 -3.058251 -3.266720 -0.373054 5 6 0 -4.460751 -2.963998 -0.874017 6 1 0 -2.610604 -4.145046 -0.804283 7 6 0 -5.016785 -1.552246 -0.567907 8 1 0 -4.472674 -3.088846 -1.953556 9 1 0 -5.144119 -3.705070 -0.466220 10 1 0 -6.066685 -1.539282 -0.839174 11 1 0 -4.956706 -1.351006 0.495839 12 6 0 -4.288985 -0.488336 -1.354802 13 6 0 -4.852779 0.203295 -2.322527 14 1 0 -3.251413 -0.339846 -1.125237 15 1 0 -4.306348 0.925331 -2.898822 16 1 0 -5.890489 0.079414 -2.575890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073227 0.000000 3 H 1.072358 1.817487 0.000000 4 C 1.318800 2.090805 2.101450 0.000000 5 C 2.544623 3.514706 2.834276 1.519741 0.000000 6 H 2.059400 2.389890 3.036243 1.076013 2.196084 7 C 3.045655 4.113786 2.762951 2.610219 1.547876 8 H 3.285635 4.153274 3.688469 2.128431 1.086799 9 H 3.156408 4.063227 3.450863 2.133465 1.087418 10 H 4.079235 5.150586 3.799454 3.500283 2.147102 11 H 2.871986 3.908855 2.296201 2.833561 2.173527 12 C 3.403223 4.345889 3.063413 3.193424 2.527757 13 C 4.690100 5.603079 4.368915 4.365979 3.504797 14 H 2.915125 3.702324 2.570959 3.028149 2.900307 15 H 5.264538 6.066402 4.950726 5.050796 4.387545 16 H 5.391683 6.371199 5.082413 4.906187 3.768670 6 7 8 9 10 6 H 0.000000 7 C 3.545165 0.000000 8 H 2.429751 2.139444 0.000000 9 H 2.593562 2.158983 1.744345 0.000000 10 H 4.328477 1.084455 2.486738 2.383455 0.000000 11 H 3.873135 1.084280 3.042024 2.549961 1.746356 12 C 4.060981 1.510232 2.674865 3.445027 2.128515 13 C 5.122546 2.487471 3.334488 4.336596 2.590459 14 H 3.872105 2.212932 3.120031 3.916806 3.073472 15 H 5.742070 3.475093 4.127325 5.297171 3.662684 16 H 5.634031 2.730873 3.526382 4.396600 2.380631 11 12 13 14 15 11 H 0.000000 12 C 2.148237 0.000000 13 C 3.220223 1.316324 0.000000 14 H 2.560929 1.072989 2.071926 0.000000 15 H 4.138647 2.093503 1.073330 2.420571 0.000000 16 H 3.514765 2.092418 1.075352 3.040542 1.824654 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 -2.059450 -0.964070 0.213031 2 1 0 -2.906021 -1.571958 -0.043109 3 1 0 -1.477682 -1.302320 1.047947 4 6 0 -1.771888 0.135203 -0.456402 5 6 0 -0.615741 1.089133 -0.205499 6 1 0 -2.411202 0.415043 -1.275408 7 6 0 0.521229 0.574997 0.710407 8 1 0 -0.169006 1.344326 -1.162807 9 1 0 -1.010088 2.012799 0.211407 10 1 0 1.182479 1.407651 0.923660 11 1 0 0.113260 0.237475 1.656611 12 6 0 1.311462 -0.527122 0.045827 13 6 0 2.561572 -0.383958 -0.340743 14 1 0 0.792605 -1.445677 -0.150000 15 1 0 3.092701 -1.165312 -0.850083 16 1 0 3.109843 0.522885 -0.157941 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1866125 1.9863359 1.7696147 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3812800319 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= 9.28D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Physical Part 1\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003682 -0.002836 -0.000848 Ang= -0.54 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=4723203. 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) = -231.689215379 A.U. after 13 cycles NFock= 13 Conv=0.50D-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 -0.003251688 -0.001236397 -0.000760566 2 1 -0.000159334 -0.000777533 -0.000209192 3 1 -0.000067222 0.000935334 -0.000240410 4 6 0.000661225 0.003523068 0.001376605 5 6 0.001120763 0.000137968 -0.001556039 6 1 -0.000767568 -0.000713496 -0.000605497 7 6 0.002441523 -0.000497462 0.001725938 8 1 0.000106899 -0.001229913 0.000820496 9 1 0.000918052 -0.000869674 0.000534871 10 1 0.000049818 0.000361339 0.000294988 11 1 0.000409231 -0.000305759 0.000766669 12 6 -0.002717728 -0.000766563 -0.002499885 13 6 0.000025036 0.001701880 -0.000028321 14 1 0.000656230 -0.000526151 0.000536111 15 1 0.000020129 0.000511893 0.000408462 16 1 0.000554634 -0.000248534 -0.000564229 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523068 RMS 0.001188211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003797585 RMS 0.001154969 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= -1.67D-03 DEPred=-2.33D-03 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 1.24D+00 DXNew= 2.9807D+00 3.7342D+00 Trust test= 7.17D-01 RLast= 1.24D+00 DXMaxT set to 2.98D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00124 0.00557 0.00676 0.01451 0.01985 Eigenvalues --- 0.02816 0.03069 0.03138 0.03549 0.04114 Eigenvalues --- 0.04303 0.05516 0.05675 0.09094 0.10279 Eigenvalues --- 0.12755 0.13560 0.15886 0.15977 0.16000 Eigenvalues --- 0.16030 0.16050 0.16206 0.21731 0.22253 Eigenvalues --- 0.23321 0.25530 0.28294 0.30840 0.31207 Eigenvalues --- 0.31348 0.31469 0.31859 0.32168 0.33719 Eigenvalues --- 0.33840 0.33874 0.33896 0.34229 0.41065 Eigenvalues --- 0.59841 0.65746 RFO step: Lambda=-4.91308779D-04 EMin= 1.23679487D-03 Quartic linear search produced a step of 0.03446. Iteration 1 RMS(Cart)= 0.06051159 RMS(Int)= 0.00170904 Iteration 2 RMS(Cart)= 0.00297707 RMS(Int)= 0.00004718 Iteration 3 RMS(Cart)= 0.00000464 RMS(Int)= 0.00004708 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02811 0.00001 0.00000 0.00009 0.00009 2.02819 R2 2.02646 0.00068 0.00005 0.00098 0.00103 2.02749 R3 2.49217 -0.00321 0.00019 -0.00185 -0.00166 2.49051 R4 2.87189 -0.00380 0.00019 -0.00360 -0.00341 2.86848 R5 2.03337 0.00051 0.00012 0.00140 0.00153 2.03490 R6 2.92506 -0.00018 0.00017 0.00049 0.00067 2.92573 R7 2.05375 -0.00067 0.00017 -0.00085 -0.00068 2.05307 R8 2.05492 0.00022 -0.00004 0.00015 0.00011 2.05504 R9 2.04932 -0.00012 0.00000 0.00022 0.00021 2.04954 R10 2.04899 0.00072 0.00014 0.00106 0.00120 2.05019 R11 2.85393 0.00089 -0.00049 0.00177 0.00128 2.85520 R12 2.48749 0.00091 0.00002 0.00116 0.00118 2.48867 R13 2.02765 0.00068 -0.00007 0.00159 0.00151 2.02917 R14 2.02830 0.00014 0.00002 0.00021 0.00022 2.02853 R15 2.03212 -0.00037 0.00001 -0.00095 -0.00094 2.03118 A1 2.02094 0.00057 -0.00005 0.00165 0.00150 2.02244 A2 2.12114 -0.00094 0.00005 -0.00336 -0.00340 2.11773 A3 2.14104 0.00038 0.00000 0.00198 0.00188 2.14292 A4 2.22092 -0.00143 0.00074 0.00151 0.00224 2.22316 A5 2.06416 0.00180 -0.00050 0.00118 0.00066 2.06482 A6 1.99810 -0.00038 -0.00024 -0.00271 -0.00296 1.99514 A7 2.03532 -0.00359 0.00069 -0.00746 -0.00680 2.02852 A8 1.89091 0.00097 -0.00018 0.00468 0.00451 1.89542 A9 1.89714 -0.00022 -0.00005 -0.00838 -0.00845 1.88869 A10 1.87263 0.00201 -0.00059 0.01273 0.01213 1.88476 A11 1.89827 0.00173 -0.00001 0.00147 0.00139 1.89966 A12 1.86223 -0.00070 0.00010 -0.00246 -0.00237 1.85986 A13 1.88516 0.00035 -0.00017 0.00641 0.00623 1.89139 A14 1.92132 -0.00118 0.00026 -0.00619 -0.00592 1.91539 A15 1.94589 0.00132 -0.00058 0.00446 0.00387 1.94976 A16 1.87217 0.00019 0.00030 -0.00198 -0.00166 1.87050 A17 1.90477 -0.00068 -0.00007 -0.00170 -0.00180 1.90297 A18 1.93235 -0.00003 0.00029 -0.00102 -0.00073 1.93162 A19 2.14933 0.00357 -0.00041 0.01365 0.01307 2.16240 A20 2.03983 -0.00248 0.00007 -0.01086 -0.01097 2.02886 A21 2.09295 -0.00106 0.00031 -0.00127 -0.00113 2.09182 A22 2.12956 -0.00037 0.00013 -0.00193 -0.00179 2.12777 A23 2.12469 0.00048 -0.00019 0.00267 0.00248 2.12717 A24 2.02892 -0.00010 0.00005 -0.00073 -0.00068 2.02824 D1 3.13851 -0.00060 0.00017 0.00070 0.00086 3.13937 D2 0.00032 0.00000 0.00005 0.01005 0.01010 0.01042 D3 0.00966 -0.00088 0.00046 -0.02705 -0.02660 -0.01693 D4 -3.12853 -0.00028 0.00034 -0.01770 -0.01735 3.13730 D5 0.25732 -0.00014 -0.00328 -0.01285 -0.01610 0.24122 D6 2.37079 0.00079 -0.00372 0.00240 -0.00132 2.36948 D7 -1.89514 0.00036 -0.00372 -0.00244 -0.00620 -1.90134 D8 -2.88756 -0.00072 -0.00316 -0.02189 -0.02503 -2.91259 D9 -0.77409 0.00020 -0.00361 -0.00664 -0.01024 -0.78433 D10 1.24316 -0.00022 -0.00361 -0.01148 -0.01512 1.22804 D11 -2.98456 0.00092 0.00149 0.03526 0.03675 -2.94781 D12 -0.94564 0.00070 0.00189 0.03317 0.03506 -0.91058 D13 1.20600 0.00074 0.00205 0.03056 0.03259 1.23859 D14 1.17552 0.00051 0.00171 0.02425 0.02599 1.20151 D15 -3.06874 0.00029 0.00212 0.02216 0.02429 -3.04445 D16 -0.91711 0.00033 0.00227 0.01955 0.02183 -0.89528 D17 -0.83268 -0.00058 0.00191 0.01976 0.02168 -0.81100 D18 1.20624 -0.00080 0.00232 0.01767 0.01999 1.22623 D19 -2.92531 -0.00076 0.00247 0.01507 0.01752 -2.90779 D20 1.94858 0.00097 0.01601 0.09789 0.11386 2.06245 D21 -1.14286 0.00036 0.01734 0.06261 0.07998 -1.06288 D22 -0.13243 0.00016 0.01664 0.08828 0.10489 -0.02754 D23 3.05931 -0.00045 0.01796 0.05301 0.07101 3.13032 D24 -2.18926 0.00036 0.01614 0.09235 0.10845 -2.08081 D25 1.00248 -0.00024 0.01747 0.05707 0.07457 1.07705 D26 -3.09398 -0.00083 0.00102 -0.03533 -0.03436 -3.12834 D27 0.05384 -0.00088 0.00120 -0.03792 -0.03678 0.01706 D28 -0.00399 -0.00024 -0.00035 0.00073 0.00042 -0.00357 D29 -3.13936 -0.00030 -0.00017 -0.00187 -0.00199 -3.14135 Item Value Threshold Converged? Maximum Force 0.003798 0.000450 NO RMS Force 0.001155 0.000300 NO Maximum Displacement 0.212304 0.001800 NO RMS Displacement 0.060114 0.001200 NO Predicted change in Energy=-2.698536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.373976 -2.576522 0.535794 2 1 0 -1.392767 -2.877396 0.849831 3 1 0 -2.748295 -1.670893 0.972650 4 6 0 -3.057095 -3.279116 -0.345474 5 6 0 -4.446210 -2.984359 -0.881760 6 1 0 -2.610209 -4.175523 -0.740812 7 6 0 -5.002637 -1.567645 -0.598348 8 1 0 -4.441130 -3.133769 -1.957863 9 1 0 -5.132806 -3.720248 -0.469859 10 1 0 -6.056331 -1.556635 -0.855047 11 1 0 -4.928997 -1.350322 0.462022 12 6 0 -4.286767 -0.513261 -1.409920 13 6 0 -4.878105 0.253865 -2.302214 14 1 0 -3.231297 -0.416781 -1.237583 15 1 0 -4.335615 0.985650 -2.870095 16 1 0 -5.932235 0.184977 -2.500640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073274 0.000000 3 H 1.072904 1.818843 0.000000 4 C 1.317923 2.088090 2.102187 0.000000 5 C 2.543608 3.511889 2.836714 1.517935 0.000000 6 H 2.059692 2.386932 3.037794 1.076821 2.193089 7 C 3.035452 4.104125 2.749683 2.603501 1.548229 8 H 3.286636 4.152276 3.686951 2.129901 1.086438 9 H 3.151284 4.054612 3.459275 2.125711 1.087478 10 H 4.066245 5.138079 3.781089 3.496002 2.152115 11 H 2.834985 3.871340 2.262513 2.806477 2.170002 12 C 3.420762 4.367018 3.063273 3.208597 2.531936 13 C 4.726102 5.646926 4.354942 4.430222 3.562347 14 H 2.923072 3.713774 2.586739 3.003193 2.862705 15 H 5.304449 6.117298 4.933913 5.118257 4.441473 16 H 5.432036 6.419545 5.064136 4.991104 3.856648 6 7 8 9 10 6 H 0.000000 7 C 3.541898 0.000000 8 H 2.432846 2.148562 0.000000 9 H 2.577632 2.160359 1.742564 0.000000 10 H 4.329825 1.084567 2.512456 2.383797 0.000000 11 H 3.847772 1.084913 3.045414 2.554699 1.745886 12 C 4.082978 1.510908 2.681629 3.447355 2.127879 13 C 5.215439 2.497311 3.433015 4.383602 2.600081 14 H 3.841962 2.206979 3.060151 3.888191 3.070247 15 H 5.843678 3.482107 4.220535 5.342482 3.672124 16 H 5.757327 2.748554 3.678597 4.473694 2.399289 11 12 13 14 15 11 H 0.000000 12 C 2.148789 0.000000 13 C 3.196405 1.316948 0.000000 14 H 2.577274 1.073790 2.072482 0.000000 15 H 4.112404 2.093140 1.073449 2.418972 0.000000 16 H 3.484393 2.093985 1.074853 3.041791 1.823943 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 -2.054948 -0.981030 0.226030 2 1 0 -2.905487 -1.588878 -0.016912 3 1 0 -1.433081 -1.342540 1.022093 4 6 0 -1.795642 0.130039 -0.433672 5 6 0 -0.641171 1.088908 -0.205867 6 1 0 -2.466681 0.423640 -1.223007 7 6 0 0.513691 0.569866 0.685144 8 1 0 -0.223365 1.363590 -1.170407 9 1 0 -1.038790 2.001919 0.231074 10 1 0 1.162379 1.405329 0.924923 11 1 0 0.114144 0.195470 1.621748 12 6 0 1.322922 -0.497370 -0.014138 13 6 0 2.603148 -0.379403 -0.299551 14 1 0 0.792317 -1.387401 -0.295787 15 1 0 3.144752 -1.153904 -0.808576 16 1 0 3.165808 0.496711 -0.032820 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3330614 1.9583442 1.7409417 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0751073932 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= 9.28D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Physical Part 1\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004344 -0.000642 -0.003745 Ang= -0.66 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=4723217. 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) = -231.689526167 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001484690 0.000727036 -0.001797532 2 1 -0.000359077 -0.000761949 0.000396835 3 1 -0.000174387 -0.000099930 0.000303077 4 6 0.000750511 0.001491012 0.000473325 5 6 0.000369929 0.000418743 -0.000219111 6 1 -0.000708069 -0.000296443 -0.000174576 7 6 0.001198299 -0.001319685 -0.000735963 8 1 0.000130504 -0.000432629 0.000564820 9 1 0.000318323 -0.000527329 0.000387117 10 1 0.000016659 -0.000011863 0.000281607 11 1 0.000476510 0.000162696 0.000149490 12 6 -0.001746196 0.001194546 0.000144546 13 6 0.000432290 -0.000022983 0.000371891 14 1 0.000550018 -0.000377479 -0.000072807 15 1 0.000190607 -0.000097204 0.000033385 16 1 0.000038768 -0.000046539 -0.000106104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001797532 RMS 0.000667952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002296066 RMS 0.000638757 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= -3.11D-04 DEPred=-2.70D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 5.0129D+00 7.6454D-01 Trust test= 1.15D+00 RLast= 2.55D-01 DXMaxT set to 2.98D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00559 0.00678 0.01583 0.01986 Eigenvalues --- 0.02862 0.02980 0.03111 0.03738 0.04088 Eigenvalues --- 0.04322 0.05461 0.05684 0.09079 0.10053 Eigenvalues --- 0.12926 0.13539 0.15692 0.15920 0.15985 Eigenvalues --- 0.16009 0.16046 0.16124 0.20718 0.21845 Eigenvalues --- 0.22671 0.23987 0.28338 0.30988 0.31277 Eigenvalues --- 0.31355 0.31461 0.31870 0.32135 0.33728 Eigenvalues --- 0.33817 0.33852 0.33882 0.34261 0.37851 Eigenvalues --- 0.58631 0.62505 RFO step: Lambda=-1.58816554D-04 EMin= 1.27647806D-03 Quartic linear search produced a step of 0.31138. Iteration 1 RMS(Cart)= 0.03606197 RMS(Int)= 0.00068564 Iteration 2 RMS(Cart)= 0.00098174 RMS(Int)= 0.00003384 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02819 0.00000 0.00003 -0.00007 -0.00004 2.02815 R2 2.02749 0.00010 0.00032 -0.00060 -0.00028 2.02722 R3 2.49051 -0.00185 -0.00052 -0.00153 -0.00204 2.48847 R4 2.86848 -0.00230 -0.00106 -0.00285 -0.00391 2.86457 R5 2.03490 0.00002 0.00048 -0.00036 0.00012 2.03501 R6 2.92573 -0.00088 0.00021 -0.00292 -0.00271 2.92302 R7 2.05307 -0.00050 -0.00021 -0.00144 -0.00165 2.05142 R8 2.05504 0.00030 0.00004 0.00069 0.00072 2.05576 R9 2.04954 -0.00008 0.00007 -0.00003 0.00003 2.04957 R10 2.05019 0.00021 0.00037 -0.00047 -0.00010 2.05009 R11 2.85520 0.00000 0.00040 -0.00051 -0.00011 2.85509 R12 2.48867 -0.00060 0.00037 -0.00163 -0.00126 2.48741 R13 2.02917 0.00050 0.00047 0.00158 0.00205 2.03122 R14 2.02853 0.00001 0.00007 -0.00024 -0.00017 2.02835 R15 2.03118 -0.00002 -0.00029 -0.00007 -0.00036 2.03081 A1 2.02244 0.00026 0.00047 0.00072 0.00108 2.02352 A2 2.11773 -0.00052 -0.00106 -0.00238 -0.00355 2.11418 A3 2.14292 0.00027 0.00059 0.00205 0.00252 2.14544 A4 2.22316 -0.00126 0.00070 -0.00129 -0.00062 2.22254 A5 2.06482 0.00136 0.00021 0.00291 0.00308 2.06790 A6 1.99514 -0.00011 -0.00092 -0.00173 -0.00268 1.99246 A7 2.02852 -0.00207 -0.00212 -0.00619 -0.00832 2.02021 A8 1.89542 0.00050 0.00140 0.00081 0.00225 1.89767 A9 1.88869 0.00008 -0.00263 -0.00194 -0.00460 1.88409 A10 1.88476 0.00101 0.00378 0.00626 0.01004 1.89481 A11 1.89966 0.00091 0.00043 0.00197 0.00233 1.90199 A12 1.85986 -0.00032 -0.00074 -0.00052 -0.00128 1.85858 A13 1.89139 -0.00004 0.00194 0.00512 0.00701 1.89840 A14 1.91539 -0.00041 -0.00184 -0.00404 -0.00588 1.90952 A15 1.94976 0.00086 0.00121 0.00441 0.00557 1.95534 A16 1.87050 0.00016 -0.00052 -0.00096 -0.00145 1.86905 A17 1.90297 -0.00005 -0.00056 0.00459 0.00396 1.90693 A18 1.93162 -0.00053 -0.00023 -0.00896 -0.00918 1.92243 A19 2.16240 0.00120 0.00407 0.00548 0.00949 2.17188 A20 2.02886 -0.00081 -0.00341 -0.00452 -0.00800 2.02086 A21 2.09182 -0.00040 -0.00035 -0.00123 -0.00164 2.09018 A22 2.12777 -0.00030 -0.00056 -0.00237 -0.00294 2.12483 A23 2.12717 0.00019 0.00077 0.00158 0.00235 2.12952 A24 2.02824 0.00011 -0.00021 0.00081 0.00059 2.02883 D1 3.13937 -0.00095 0.00027 -0.02420 -0.02394 3.11543 D2 0.01042 -0.00052 0.00315 -0.01244 -0.00928 0.00115 D3 -0.01693 0.00008 -0.00828 0.00922 0.00092 -0.01601 D4 3.13730 0.00051 -0.00540 0.02098 0.01559 -3.13029 D5 0.24122 0.00006 -0.00501 -0.00315 -0.00815 0.23307 D6 2.36948 0.00033 -0.00041 0.00140 0.00098 2.37046 D7 -1.90134 0.00025 -0.00193 0.00018 -0.00178 -1.90312 D8 -2.91259 -0.00035 -0.00779 -0.01448 -0.02224 -2.93483 D9 -0.78433 -0.00008 -0.00319 -0.00994 -0.01311 -0.79744 D10 1.22804 -0.00016 -0.00471 -0.01115 -0.01588 1.21217 D11 -2.94781 0.00041 0.01144 0.00771 0.01917 -2.92863 D12 -0.91058 0.00035 0.01092 0.00724 0.01815 -0.89243 D13 1.23859 -0.00003 0.01015 -0.00404 0.00608 1.24468 D14 1.20151 0.00039 0.00809 0.00601 0.01414 1.21565 D15 -3.04445 0.00033 0.00756 0.00554 0.01311 -3.03134 D16 -0.89528 -0.00005 0.00680 -0.00574 0.00105 -0.89423 D17 -0.81100 -0.00024 0.00675 0.00227 0.00903 -0.80196 D18 1.22623 -0.00030 0.00622 0.00180 0.00801 1.23424 D19 -2.90779 -0.00068 0.00546 -0.00948 -0.00405 -2.91184 D20 2.06245 0.00024 0.03545 0.02433 0.05979 2.12223 D21 -1.06288 0.00042 0.02490 0.04339 0.06830 -0.99458 D22 -0.02754 -0.00021 0.03266 0.01219 0.04483 0.01730 D23 3.13032 -0.00003 0.02211 0.03124 0.05335 -3.09951 D24 -2.08081 -0.00007 0.03377 0.01583 0.04960 -2.03121 D25 1.07705 0.00011 0.02322 0.03489 0.05812 1.13517 D26 -3.12834 0.00016 -0.01070 0.01217 0.00146 -3.12688 D27 0.01706 0.00000 -0.01145 0.00419 -0.00727 0.00979 D28 -0.00357 -0.00003 0.00013 -0.00756 -0.00742 -0.01099 D29 -3.14135 -0.00019 -0.00062 -0.01554 -0.01616 3.12568 Item Value Threshold Converged? Maximum Force 0.002296 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.125125 0.001800 NO RMS Displacement 0.036043 0.001200 NO Predicted change in Energy=-9.903702D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382516 -2.557894 0.534804 2 1 0 -1.411413 -2.863220 0.874809 3 1 0 -2.762171 -1.647165 0.955805 4 6 0 -3.055581 -3.277851 -0.338533 5 6 0 -4.440440 -2.998421 -0.888018 6 1 0 -2.610186 -4.186368 -0.707176 7 6 0 -4.998010 -1.581488 -0.616020 8 1 0 -4.430181 -3.165784 -1.960553 9 1 0 -5.122761 -3.733846 -0.467273 10 1 0 -6.055178 -1.570042 -0.858075 11 1 0 -4.910700 -1.356655 0.441690 12 6 0 -4.288375 -0.526790 -1.432536 13 6 0 -4.884273 0.282297 -2.282757 14 1 0 -3.222555 -0.474268 -1.303611 15 1 0 -4.334859 1.008330 -2.851189 16 1 0 -5.945276 0.251191 -2.450688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073252 0.000000 3 H 1.072757 1.819313 0.000000 4 C 1.316842 2.085044 2.102508 0.000000 5 C 2.540381 3.507255 2.835871 1.515865 0.000000 6 H 2.060650 2.385467 3.039105 1.076883 2.189463 7 C 3.019697 4.090121 2.733848 2.593777 1.546793 8 H 3.284702 4.152564 3.686951 2.129092 1.085564 9 H 3.145785 4.041445 3.457134 2.120787 1.087860 10 H 4.050235 5.122475 3.760319 3.490575 2.156048 11 H 2.800600 3.834363 2.228203 2.782303 2.164408 12 C 3.410001 4.365737 3.047739 3.207017 2.535465 13 C 4.718487 5.650244 4.326017 4.449581 3.592408 14 H 2.902918 3.705785 2.587007 2.969736 2.833251 15 H 5.290987 6.117066 4.900837 5.130433 4.463098 16 H 5.431148 6.427628 5.033896 5.026497 3.907230 6 7 8 9 10 6 H 0.000000 7 C 3.534885 0.000000 8 H 2.434117 2.154112 0.000000 9 H 2.564247 2.161096 1.741335 0.000000 10 H 4.328499 1.084585 2.530310 2.388342 0.000000 11 H 3.823550 1.084861 3.045426 2.553864 1.744922 12 C 4.090840 1.510850 2.695033 3.451542 2.130721 13 C 5.255748 2.502926 3.492746 4.413872 2.613789 14 H 3.809254 2.202489 3.022283 3.864595 3.069687 15 H 5.878450 3.484667 4.269139 5.365826 3.685105 16 H 5.818469 2.760802 3.769809 4.526697 2.421855 11 12 13 14 15 11 H 0.000000 12 C 2.142123 0.000000 13 C 3.179540 1.316279 0.000000 14 H 2.583509 1.074873 2.071817 0.000000 15 H 4.094851 2.090773 1.073357 2.414604 0.000000 16 H 3.467184 2.094566 1.074661 3.042250 1.824035 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 -2.033220 -0.998482 0.232695 2 1 0 -2.892036 -1.603312 0.012500 3 1 0 -1.394085 -1.358354 1.015515 4 6 0 -1.802143 0.120128 -0.422581 5 6 0 -0.658981 1.092195 -0.207840 6 1 0 -2.497152 0.419419 -1.188782 7 6 0 0.506377 0.576015 0.668555 8 1 0 -0.261547 1.382135 -1.175533 9 1 0 -1.066607 1.995102 0.241647 10 1 0 1.146008 1.412941 0.926920 11 1 0 0.110504 0.178764 1.597209 12 6 0 1.325563 -0.476944 -0.040585 13 6 0 2.616761 -0.380913 -0.277600 14 1 0 0.783370 -1.340266 -0.381255 15 1 0 3.154211 -1.150742 -0.797799 16 1 0 3.191195 0.472320 0.033710 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3639742 1.9586388 1.7358906 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1681420142 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= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Physical Part 1\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001104 -0.000682 -0.003004 Ang= -0.37 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=4723231. 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) = -231.689604121 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 -0.000731686 -0.000208828 0.000342732 2 1 0.000116581 -0.000001894 -0.000063677 3 1 0.000175133 0.000162031 -0.000230629 4 6 0.000260848 -0.000200660 -0.000010013 5 6 0.000086628 0.000741074 0.000171255 6 1 -0.000078188 0.000041036 -0.000212574 7 6 -0.000017176 -0.000135403 -0.000341324 8 1 -0.000031636 0.000132404 -0.000146106 9 1 0.000077613 -0.000051481 0.000244875 10 1 0.000111162 -0.000080268 -0.000067286 11 1 -0.000115016 -0.000040905 0.000438073 12 6 0.000457442 -0.000694473 -0.000400974 13 6 -0.000029470 -0.000305956 -0.000243945 14 1 -0.000152221 0.000356379 0.000236211 15 1 0.000042439 0.000109514 0.000009293 16 1 -0.000172452 0.000177431 0.000274089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741074 RMS 0.000266455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000623970 RMS 0.000183152 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 7 8 9 DE= -7.80D-05 DEPred=-9.90D-05 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 5.0129D+00 4.5627D-01 Trust test= 7.87D-01 RLast= 1.52D-01 DXMaxT set to 2.98D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00561 0.00677 0.01546 0.02040 Eigenvalues --- 0.02748 0.03023 0.03240 0.03740 0.04119 Eigenvalues --- 0.04525 0.05442 0.05681 0.09200 0.09971 Eigenvalues --- 0.12933 0.13534 0.15610 0.15926 0.15990 Eigenvalues --- 0.16031 0.16054 0.16107 0.21182 0.21955 Eigenvalues --- 0.23188 0.23853 0.28332 0.31155 0.31303 Eigenvalues --- 0.31388 0.31463 0.31944 0.32194 0.33716 Eigenvalues --- 0.33797 0.33881 0.33909 0.34294 0.36782 Eigenvalues --- 0.57583 0.62090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-6.16227441D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82882 0.17118 Iteration 1 RMS(Cart)= 0.00420695 RMS(Int)= 0.00002020 Iteration 2 RMS(Cart)= 0.00002214 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02815 0.00009 0.00001 0.00025 0.00025 2.02841 R2 2.02722 -0.00001 0.00005 -0.00010 -0.00005 2.02716 R3 2.48847 -0.00022 0.00035 -0.00058 -0.00023 2.48824 R4 2.86457 -0.00026 0.00067 -0.00143 -0.00076 2.86381 R5 2.03501 0.00001 -0.00002 0.00006 0.00004 2.03505 R6 2.92302 -0.00062 0.00046 -0.00247 -0.00200 2.92101 R7 2.05142 0.00012 0.00028 -0.00008 0.00021 2.05162 R8 2.05576 0.00008 -0.00012 0.00039 0.00027 2.05602 R9 2.04957 -0.00009 -0.00001 -0.00025 -0.00026 2.04931 R10 2.05009 0.00041 0.00002 0.00103 0.00105 2.05114 R11 2.85509 -0.00011 0.00002 -0.00025 -0.00024 2.85486 R12 2.48741 0.00004 0.00022 -0.00033 -0.00012 2.48729 R13 2.03122 -0.00011 -0.00035 0.00018 -0.00017 2.03104 R14 2.02835 0.00009 0.00003 0.00018 0.00021 2.02856 R15 2.03081 0.00012 0.00006 0.00026 0.00033 2.03114 A1 2.02352 0.00000 -0.00018 0.00012 -0.00006 2.02345 A2 2.11418 -0.00007 0.00061 -0.00104 -0.00043 2.11375 A3 2.14544 0.00008 -0.00043 0.00096 0.00053 2.14598 A4 2.22254 -0.00028 0.00011 -0.00116 -0.00105 2.22148 A5 2.06790 0.00032 -0.00053 0.00197 0.00145 2.06935 A6 1.99246 -0.00004 0.00046 -0.00085 -0.00038 1.99208 A7 2.02021 0.00044 0.00142 -0.00033 0.00109 2.02130 A8 1.89767 -0.00001 -0.00038 0.00110 0.00071 1.89838 A9 1.88409 -0.00028 0.00079 -0.00279 -0.00200 1.88209 A10 1.89481 -0.00026 -0.00172 0.00095 -0.00077 1.89403 A11 1.90199 -0.00005 -0.00040 0.00032 -0.00007 1.90192 A12 1.85858 0.00015 0.00022 0.00084 0.00106 1.85964 A13 1.89840 -0.00004 -0.00120 -0.00005 -0.00124 1.89716 A14 1.90952 0.00005 0.00101 -0.00044 0.00056 1.91008 A15 1.95534 -0.00025 -0.00095 0.00035 -0.00059 1.95474 A16 1.86905 -0.00003 0.00025 -0.00032 -0.00007 1.86897 A17 1.90693 0.00005 -0.00068 0.00032 -0.00035 1.90658 A18 1.92243 0.00023 0.00157 0.00010 0.00167 1.92411 A19 2.17188 -0.00041 -0.00162 0.00025 -0.00139 2.17049 A20 2.02086 0.00031 0.00137 -0.00001 0.00134 2.02221 A21 2.09018 0.00010 0.00028 -0.00006 0.00021 2.09039 A22 2.12483 0.00004 0.00050 -0.00044 0.00006 2.12488 A23 2.12952 -0.00008 -0.00040 0.00006 -0.00036 2.12916 A24 2.02883 0.00005 -0.00010 0.00041 0.00030 2.02913 D1 3.11543 0.00008 0.00410 -0.00288 0.00122 3.11664 D2 0.00115 0.00009 0.00159 -0.00107 0.00052 0.00167 D3 -0.01601 -0.00028 -0.00016 -0.00702 -0.00718 -0.02319 D4 -3.13029 -0.00028 -0.00267 -0.00521 -0.00788 -3.13817 D5 0.23307 0.00005 0.00140 0.00219 0.00359 0.23666 D6 2.37046 0.00000 -0.00017 0.00407 0.00391 2.37437 D7 -1.90312 0.00002 0.00030 0.00416 0.00447 -1.89864 D8 -2.93483 0.00005 0.00381 0.00048 0.00428 -2.93055 D9 -0.79744 0.00000 0.00224 0.00236 0.00460 -0.79284 D10 1.21217 0.00002 0.00272 0.00245 0.00517 1.21733 D11 -2.92863 0.00003 -0.00328 0.00241 -0.00088 -2.92951 D12 -0.89243 0.00000 -0.00311 0.00175 -0.00135 -0.89379 D13 1.24468 0.00016 -0.00104 0.00181 0.00077 1.24545 D14 1.21565 -0.00006 -0.00242 0.00045 -0.00198 1.21367 D15 -3.03134 -0.00009 -0.00224 -0.00021 -0.00246 -3.03380 D16 -0.89423 0.00007 -0.00018 -0.00015 -0.00033 -0.89456 D17 -0.80196 -0.00007 -0.00155 -0.00124 -0.00279 -0.80475 D18 1.23424 -0.00010 -0.00137 -0.00189 -0.00326 1.23097 D19 -2.91184 0.00006 0.00069 -0.00184 -0.00114 -2.91298 D20 2.12223 0.00001 -0.01023 0.00531 -0.00492 2.11731 D21 -0.99458 -0.00019 -0.01169 -0.00308 -0.01477 -1.00935 D22 0.01730 0.00019 -0.00767 0.00493 -0.00274 0.01455 D23 -3.09951 -0.00001 -0.00913 -0.00346 -0.01259 -3.11211 D24 -2.03121 0.00006 -0.00849 0.00506 -0.00343 -2.03463 D25 1.13517 -0.00013 -0.00995 -0.00333 -0.01327 1.12189 D26 -3.12688 -0.00017 -0.00025 -0.00599 -0.00624 -3.13312 D27 0.00979 0.00019 0.00124 0.00195 0.00319 0.01298 D28 -0.01099 0.00004 0.00127 0.00271 0.00398 -0.00701 D29 3.12568 0.00040 0.00277 0.01065 0.01342 3.13909 Item Value Threshold Converged? Maximum Force 0.000624 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.018269 0.001800 NO RMS Displacement 0.004210 0.001200 NO Predicted change in Energy=-1.145402D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383690 -2.561006 0.536509 2 1 0 -1.411973 -2.866733 0.874820 3 1 0 -2.760897 -1.648570 0.955941 4 6 0 -3.055877 -3.278315 -0.339494 5 6 0 -4.440390 -2.996617 -0.887571 6 1 0 -2.610735 -4.185220 -0.712441 7 6 0 -4.996707 -1.580394 -0.615331 8 1 0 -4.432060 -3.163520 -1.960306 9 1 0 -5.122063 -3.731715 -0.464844 10 1 0 -6.053579 -1.569418 -0.858086 11 1 0 -4.910277 -1.355616 0.443032 12 6 0 -4.287132 -0.526820 -1.433118 13 6 0 -4.884078 0.277924 -2.286623 14 1 0 -3.222981 -0.464601 -1.295757 15 1 0 -4.336689 1.007699 -2.852423 16 1 0 -5.945345 0.244945 -2.453626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073386 0.000000 3 H 1.072729 1.819367 0.000000 4 C 1.316718 2.084796 2.102673 0.000000 5 C 2.539247 3.506309 2.834865 1.515461 0.000000 6 H 2.061431 2.386386 3.039842 1.076902 2.188855 7 C 3.019303 4.089686 2.733567 2.593423 1.545733 8 H 3.285258 4.152944 3.686781 2.129340 1.085673 9 H 3.141966 4.038274 3.454450 2.119058 1.088000 10 H 4.049225 5.121571 3.760148 3.489339 2.154099 11 H 2.800954 3.835107 2.229065 2.783508 2.164297 12 C 3.411808 4.366727 3.048822 3.206670 2.533971 13 C 4.720332 5.651469 4.328221 4.447525 3.588429 14 H 2.908010 3.709635 2.585623 2.976467 2.838980 15 H 5.294782 6.120255 4.903317 5.130810 4.461608 16 H 5.431358 6.427484 5.035003 5.023141 3.901940 6 7 8 9 10 6 H 0.000000 7 C 3.533754 0.000000 8 H 2.432748 2.152690 0.000000 9 H 2.563931 2.160218 1.742227 0.000000 10 H 4.326293 1.084449 2.526930 2.387025 0.000000 11 H 3.824875 1.085416 3.045200 2.552437 1.745210 12 C 4.088224 1.510725 2.692791 3.450510 2.130260 13 C 5.250314 2.501849 3.486309 4.410524 2.611728 14 H 3.815510 2.203197 3.031116 3.869233 3.069928 15 H 5.875785 3.484025 4.266620 5.364642 3.683290 16 H 5.811860 2.758823 3.761786 4.521821 2.418548 11 12 13 14 15 11 H 0.000000 12 C 2.143631 0.000000 13 C 3.181219 1.316217 0.000000 14 H 2.581523 1.074782 2.071811 0.000000 15 H 4.095642 2.090845 1.073469 2.414792 0.000000 16 H 3.467534 2.094452 1.074833 3.042266 1.824447 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 -2.035982 -0.995512 0.232296 2 1 0 -2.894618 -1.599841 0.009391 3 1 0 -1.396794 -1.358536 1.013576 4 6 0 -1.801149 0.121373 -0.424338 5 6 0 -0.656989 1.090982 -0.206676 6 1 0 -2.492035 0.421142 -1.194100 7 6 0 0.506228 0.573511 0.669932 8 1 0 -0.257307 1.382292 -1.173153 9 1 0 -1.065666 1.992847 0.244285 10 1 0 1.145840 1.410298 0.928221 11 1 0 0.109529 0.176692 1.599067 12 6 0 1.325401 -0.478557 -0.040280 13 6 0 2.615792 -0.378842 -0.279811 14 1 0 0.786853 -1.347897 -0.370990 15 1 0 3.155761 -1.150000 -0.795646 16 1 0 3.188630 0.475274 0.032613 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3737102 1.9583999 1.7368146 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2021595912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Physical Part 1\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000367 0.000169 0.000243 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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) = -231.689613572 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 -0.000048042 -0.000009053 -0.000061355 2 1 -0.000007368 -0.000004412 0.000037955 3 1 -0.000027911 -0.000039627 0.000028534 4 6 0.000226571 -0.000022738 -0.000144134 5 6 0.000010461 0.000106315 0.000114158 6 1 -0.000058900 -0.000004286 0.000052184 7 6 -0.000018552 -0.000047232 -0.000076597 8 1 -0.000030599 0.000008703 -0.000019259 9 1 -0.000013205 -0.000023278 0.000028017 10 1 -0.000002461 0.000009635 -0.000061317 11 1 -0.000049765 0.000014992 -0.000002452 12 6 0.000156521 0.000009172 0.000378604 13 6 -0.000124658 0.000233241 0.000037565 14 1 -0.000037003 -0.000075449 -0.000147220 15 1 -0.000001867 -0.000067466 -0.000101474 16 1 0.000026778 -0.000088517 -0.000063210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378604 RMS 0.000094364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180051 RMS 0.000059456 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 7 8 9 10 DE= -9.45D-06 DEPred=-1.15D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-02 DXNew= 5.0129D+00 1.0088D-01 Trust test= 8.25D-01 RLast= 3.36D-02 DXMaxT set to 2.98D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00559 0.00660 0.01682 0.02120 Eigenvalues --- 0.02758 0.03010 0.03543 0.04023 0.04133 Eigenvalues --- 0.04792 0.05460 0.05691 0.09216 0.09991 Eigenvalues --- 0.12931 0.13320 0.15725 0.15857 0.15961 Eigenvalues --- 0.15994 0.16044 0.16083 0.21256 0.21760 Eigenvalues --- 0.22677 0.23815 0.28347 0.30523 0.31309 Eigenvalues --- 0.31344 0.31441 0.31851 0.32140 0.33705 Eigenvalues --- 0.33796 0.33842 0.33884 0.34281 0.36902 Eigenvalues --- 0.57222 0.61785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-7.65481863D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.78885 0.16964 0.04151 Iteration 1 RMS(Cart)= 0.00246840 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02841 0.00001 -0.00005 0.00009 0.00004 2.02845 R2 2.02716 -0.00001 0.00002 -0.00005 -0.00003 2.02714 R3 2.48824 -0.00007 0.00013 -0.00021 -0.00008 2.48816 R4 2.86381 0.00006 0.00032 -0.00018 0.00014 2.86395 R5 2.03505 -0.00004 -0.00001 -0.00009 -0.00011 2.03494 R6 2.92101 0.00000 0.00054 -0.00063 -0.00010 2.92091 R7 2.05162 0.00002 0.00002 0.00004 0.00007 2.05169 R8 2.05602 0.00003 -0.00009 0.00016 0.00008 2.05610 R9 2.04931 0.00002 0.00005 -0.00007 -0.00002 2.04930 R10 2.05114 0.00000 -0.00022 0.00032 0.00010 2.05124 R11 2.85486 -0.00004 0.00005 -0.00015 -0.00009 2.85477 R12 2.48729 0.00017 0.00008 0.00018 0.00026 2.48755 R13 2.03104 -0.00006 -0.00005 -0.00015 -0.00020 2.03084 R14 2.02856 0.00001 -0.00004 0.00007 0.00003 2.02859 R15 2.03114 -0.00001 -0.00005 0.00002 -0.00003 2.03111 A1 2.02345 0.00000 -0.00003 0.00000 -0.00003 2.02342 A2 2.11375 0.00003 0.00024 -0.00006 0.00018 2.11394 A3 2.14598 -0.00003 -0.00022 0.00006 -0.00015 2.14582 A4 2.22148 -0.00008 0.00025 -0.00060 -0.00035 2.22113 A5 2.06935 0.00006 -0.00043 0.00072 0.00029 2.06964 A6 1.99208 0.00002 0.00019 -0.00017 0.00003 1.99211 A7 2.02130 0.00018 0.00011 0.00078 0.00089 2.02219 A8 1.89838 -0.00003 -0.00024 0.00026 0.00002 1.89840 A9 1.88209 -0.00006 0.00061 -0.00094 -0.00032 1.88177 A10 1.89403 -0.00009 -0.00025 -0.00033 -0.00058 1.89345 A11 1.90192 -0.00003 -0.00008 0.00006 -0.00002 1.90190 A12 1.85964 0.00002 -0.00017 0.00013 -0.00005 1.85960 A13 1.89716 0.00000 -0.00003 -0.00041 -0.00044 1.89672 A14 1.91008 0.00004 0.00012 0.00045 0.00057 1.91065 A15 1.95474 -0.00004 -0.00011 -0.00013 -0.00024 1.95450 A16 1.86897 0.00000 0.00008 -0.00006 0.00002 1.86899 A17 1.90658 -0.00002 -0.00009 -0.00055 -0.00064 1.90594 A18 1.92411 0.00002 0.00003 0.00070 0.00073 1.92483 A19 2.17049 -0.00014 -0.00010 -0.00053 -0.00063 2.16987 A20 2.02221 0.00011 0.00005 0.00051 0.00056 2.02277 A21 2.09039 0.00003 0.00002 -0.00001 0.00002 2.09040 A22 2.12488 0.00005 0.00011 0.00018 0.00029 2.12517 A23 2.12916 -0.00005 -0.00002 -0.00025 -0.00027 2.12889 A24 2.02913 0.00000 -0.00009 0.00008 -0.00001 2.02912 D1 3.11664 -0.00006 0.00074 -0.00122 -0.00048 3.11616 D2 0.00167 0.00000 0.00028 0.00089 0.00117 0.00283 D3 -0.02319 0.00001 0.00148 -0.00177 -0.00029 -0.02348 D4 -3.13817 0.00008 0.00102 0.00034 0.00135 -3.13681 D5 0.23666 0.00006 -0.00042 0.00377 0.00335 0.24001 D6 2.37437 0.00005 -0.00087 0.00410 0.00324 2.37761 D7 -1.89864 0.00003 -0.00087 0.00389 0.00302 -1.89562 D8 -2.93055 0.00000 0.00002 0.00176 0.00177 -2.92877 D9 -0.79284 -0.00001 -0.00043 0.00209 0.00166 -0.79118 D10 1.21733 -0.00003 -0.00043 0.00187 0.00144 1.21878 D11 -2.92951 -0.00003 -0.00061 -0.00059 -0.00120 -2.93071 D12 -0.89379 -0.00001 -0.00047 -0.00064 -0.00111 -0.89490 D13 1.24545 0.00002 -0.00042 0.00047 0.00005 1.24550 D14 1.21367 -0.00005 -0.00017 -0.00122 -0.00139 1.21227 D15 -3.03380 -0.00003 -0.00003 -0.00128 -0.00131 -3.03510 D16 -0.89456 0.00000 0.00003 -0.00017 -0.00014 -0.89470 D17 -0.80475 -0.00001 0.00021 -0.00122 -0.00101 -0.80576 D18 1.23097 0.00001 0.00036 -0.00128 -0.00092 1.23005 D19 -2.91298 0.00004 0.00041 -0.00017 0.00024 -2.91274 D20 2.11731 -0.00007 -0.00144 -0.00054 -0.00199 2.11532 D21 -1.00935 0.00003 0.00028 0.00144 0.00173 -1.00762 D22 0.01455 -0.00004 -0.00128 0.00044 -0.00085 0.01371 D23 -3.11211 0.00007 0.00044 0.00242 0.00287 -3.10924 D24 -2.03463 -0.00003 -0.00134 0.00043 -0.00091 -2.03554 D25 1.12189 0.00007 0.00039 0.00242 0.00281 1.12470 D26 -3.13312 0.00016 0.00126 0.00288 0.00413 -3.12899 D27 0.01298 -0.00004 -0.00037 0.00068 0.00031 0.01329 D28 -0.00701 0.00005 -0.00053 0.00082 0.00029 -0.00672 D29 3.13909 -0.00015 -0.00216 -0.00138 -0.00354 3.13555 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.008689 0.001800 NO RMS Displacement 0.002469 0.001200 NO Predicted change in Energy=-1.603348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383550 -2.563044 0.538178 2 1 0 -1.411735 -2.869133 0.875947 3 1 0 -2.761687 -1.652363 0.960539 4 6 0 -3.054943 -3.277834 -0.340425 5 6 0 -4.439764 -2.995039 -0.887365 6 1 0 -2.609835 -4.183785 -0.715565 7 6 0 -4.996289 -1.579076 -0.614491 8 1 0 -4.432267 -3.161135 -1.960267 9 1 0 -5.121220 -3.730437 -0.464705 10 1 0 -6.052964 -1.568418 -0.858078 11 1 0 -4.910751 -1.354457 0.444031 12 6 0 -4.287175 -0.525393 -1.432449 13 6 0 -4.885026 0.277692 -2.287091 14 1 0 -3.222827 -0.463775 -1.297194 15 1 0 -4.338242 1.005396 -2.856162 16 1 0 -5.946198 0.242824 -2.454221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073407 0.000000 3 H 1.072715 1.819356 0.000000 4 C 1.316676 2.084881 2.102537 0.000000 5 C 2.539057 3.506292 2.834337 1.515535 0.000000 6 H 2.061523 2.386768 3.039816 1.076846 2.188898 7 C 3.020470 4.090804 2.734873 2.594169 1.545681 8 H 3.285906 4.153672 3.687592 2.129443 1.085708 9 H 3.140608 4.037260 3.452116 2.118914 1.088041 10 H 4.050112 5.122471 3.761239 3.489728 2.153722 11 H 2.802908 3.837175 2.230248 2.785458 2.164706 12 C 3.414554 4.369206 3.053451 3.207310 2.533682 13 C 4.723274 5.654297 4.333680 4.447525 3.587235 14 H 2.912028 3.713266 2.592826 2.976999 2.838343 15 H 5.298692 6.124138 4.910847 5.130483 4.459815 16 H 5.433213 6.429280 5.039189 5.022203 3.899761 6 7 8 9 10 6 H 0.000000 7 C 3.534103 0.000000 8 H 2.432356 2.152241 0.000000 9 H 2.564275 2.160184 1.742258 0.000000 10 H 4.326152 1.084441 2.525515 2.386884 0.000000 11 H 3.826745 1.085467 3.045272 2.552524 1.745255 12 C 4.087936 1.510677 2.691984 3.450284 2.129745 13 C 5.248901 2.501512 3.483868 4.409305 2.610418 14 H 3.814778 2.203440 3.029548 3.868852 3.069647 15 H 5.873427 3.483908 4.262799 5.362857 3.682001 16 H 5.809398 2.757944 3.758046 4.519465 2.416541 11 12 13 14 15 11 H 0.000000 12 C 2.144148 0.000000 13 C 3.181761 1.316354 0.000000 14 H 2.583460 1.074676 2.071853 0.000000 15 H 4.097310 2.091145 1.073485 2.415160 0.000000 16 H 3.467466 2.094405 1.074817 3.042160 1.824444 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 -2.038873 -0.993413 0.232470 2 1 0 -2.897811 -1.597053 0.008758 3 1 0 -1.402201 -1.355581 1.016179 4 6 0 -1.800724 0.121749 -0.425810 5 6 0 -0.655747 1.090125 -0.206439 6 1 0 -2.489597 0.421786 -1.197192 7 6 0 0.506723 0.572175 0.670783 8 1 0 -0.254741 1.381555 -1.172372 9 1 0 -1.064345 1.992147 0.244380 10 1 0 1.146778 1.408820 0.928397 11 1 0 0.109967 0.176140 1.600288 12 6 0 1.325873 -0.479852 -0.039412 13 6 0 2.616134 -0.378773 -0.279818 14 1 0 0.787456 -1.348280 -0.372380 15 1 0 3.156197 -1.147756 -0.798823 16 1 0 3.187983 0.476160 0.032128 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3797118 1.9567726 1.7364527 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1878486628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Physical Part 1\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 0.000101 0.000258 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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) = -231.689615150 A.U. after 9 cycles NFock= 9 Conv=0.27D-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 0.000010198 0.000020739 -0.000047045 2 1 -0.000027064 -0.000015198 0.000037704 3 1 -0.000023197 0.000003265 0.000002340 4 6 0.000078934 0.000029798 -0.000060921 5 6 -0.000000126 -0.000018779 0.000029042 6 1 -0.000011844 0.000006519 -0.000005926 7 6 -0.000020212 0.000019102 0.000046615 8 1 -0.000017064 -0.000019037 0.000008734 9 1 -0.000019430 -0.000000889 0.000008671 10 1 -0.000027892 -0.000003622 -0.000006316 11 1 -0.000008895 0.000001617 -0.000045754 12 6 0.000050132 -0.000012188 0.000049119 13 6 -0.000000059 -0.000017058 -0.000043829 14 1 0.000027331 -0.000004454 -0.000000465 15 1 -0.000009627 0.000006839 0.000018060 16 1 -0.000001185 0.000003346 0.000009971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078934 RMS 0.000026496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093573 RMS 0.000027557 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 7 8 9 10 11 DE= -1.58D-06 DEPred=-1.60D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 5.0129D+00 3.1333D-02 Trust test= 9.84D-01 RLast= 1.04D-02 DXMaxT set to 2.98D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00454 0.00693 0.01695 0.02082 Eigenvalues --- 0.02747 0.03144 0.03523 0.04075 0.04527 Eigenvalues --- 0.04734 0.05442 0.05694 0.09211 0.09991 Eigenvalues --- 0.12935 0.13649 0.15525 0.15787 0.15946 Eigenvalues --- 0.15994 0.16075 0.16135 0.20752 0.21584 Eigenvalues --- 0.22390 0.25873 0.28315 0.30539 0.31329 Eigenvalues --- 0.31379 0.31686 0.31815 0.32137 0.33702 Eigenvalues --- 0.33796 0.33883 0.34048 0.34306 0.37130 Eigenvalues --- 0.56939 0.61553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.47129457D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98358 0.00195 0.01260 0.00187 Iteration 1 RMS(Cart)= 0.00264904 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02845 -0.00001 0.00000 0.00001 0.00000 2.02845 R2 2.02714 0.00001 0.00000 0.00002 0.00002 2.02716 R3 2.48816 -0.00002 0.00001 -0.00006 -0.00005 2.48810 R4 2.86395 -0.00001 0.00002 0.00001 0.00003 2.86398 R5 2.03494 -0.00001 0.00000 -0.00007 -0.00007 2.03488 R6 2.92091 0.00000 0.00004 -0.00019 -0.00015 2.92076 R7 2.05169 -0.00001 0.00000 -0.00001 -0.00001 2.05168 R8 2.05610 0.00002 -0.00001 0.00008 0.00008 2.05618 R9 2.04930 0.00003 0.00000 0.00007 0.00008 2.04937 R10 2.05124 -0.00004 -0.00002 -0.00008 -0.00009 2.05114 R11 2.85477 0.00000 0.00001 0.00005 0.00005 2.85482 R12 2.48755 0.00001 0.00000 0.00011 0.00011 2.48765 R13 2.03084 0.00003 0.00000 0.00001 0.00001 2.03085 R14 2.02859 -0.00001 0.00000 -0.00001 -0.00001 2.02858 R15 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 A1 2.02342 0.00001 0.00000 0.00001 0.00001 2.02344 A2 2.11394 0.00002 0.00001 0.00018 0.00019 2.11413 A3 2.14582 -0.00003 -0.00001 -0.00020 -0.00020 2.14562 A4 2.22113 -0.00009 0.00002 -0.00056 -0.00054 2.22059 A5 2.06964 0.00006 -0.00003 0.00041 0.00038 2.07002 A6 1.99211 0.00003 0.00001 0.00014 0.00015 1.99225 A7 2.02219 -0.00009 -0.00001 -0.00012 -0.00013 2.02206 A8 1.89840 0.00001 -0.00001 0.00001 0.00000 1.89840 A9 1.88177 0.00005 0.00004 0.00016 0.00020 1.88197 A10 1.89345 0.00003 0.00000 -0.00009 -0.00009 1.89337 A11 1.90190 0.00001 0.00000 0.00008 0.00008 1.90198 A12 1.85960 -0.00002 -0.00001 -0.00005 -0.00006 1.85954 A13 1.89672 0.00002 0.00001 0.00002 0.00004 1.89676 A14 1.91065 0.00003 -0.00001 0.00021 0.00020 1.91086 A15 1.95450 -0.00007 0.00000 -0.00037 -0.00037 1.95414 A16 1.86899 -0.00001 0.00000 -0.00004 -0.00003 1.86896 A17 1.90594 0.00005 0.00001 0.00016 0.00017 1.90611 A18 1.92483 -0.00001 -0.00002 0.00002 0.00000 1.92483 A19 2.16987 -0.00002 0.00001 -0.00030 -0.00029 2.16958 A20 2.02277 0.00001 -0.00001 0.00027 0.00026 2.02302 A21 2.09040 0.00001 0.00000 0.00002 0.00002 2.09043 A22 2.12517 0.00001 0.00000 0.00012 0.00012 2.12529 A23 2.12889 -0.00001 0.00001 -0.00012 -0.00012 2.12877 A24 2.02912 0.00000 -0.00001 0.00000 0.00000 2.02912 D1 3.11616 -0.00005 0.00003 -0.00124 -0.00121 3.11496 D2 0.00283 -0.00003 -0.00001 -0.00028 -0.00029 0.00254 D3 -0.02348 0.00000 0.00011 -0.00054 -0.00043 -0.02391 D4 -3.13681 0.00002 0.00006 0.00042 0.00048 -3.13633 D5 0.24001 0.00001 -0.00009 0.00283 0.00274 0.24275 D6 2.37761 0.00000 -0.00011 0.00265 0.00253 2.38014 D7 -1.89562 0.00002 -0.00011 0.00268 0.00257 -1.89305 D8 -2.92877 0.00000 -0.00005 0.00192 0.00187 -2.92691 D9 -0.79118 -0.00001 -0.00007 0.00173 0.00166 -0.78952 D10 1.21878 0.00000 -0.00007 0.00176 0.00170 1.22047 D11 -2.93071 -0.00003 0.00000 -0.00362 -0.00363 -2.93434 D12 -0.89490 -0.00001 0.00000 -0.00354 -0.00354 -0.89843 D13 1.24550 -0.00005 -0.00002 -0.00361 -0.00364 1.24186 D14 1.21227 -0.00001 0.00003 -0.00349 -0.00347 1.20881 D15 -3.03510 0.00001 0.00003 -0.00341 -0.00337 -3.03848 D16 -0.89470 -0.00003 0.00001 -0.00348 -0.00347 -0.89818 D17 -0.80576 -0.00001 0.00004 -0.00343 -0.00339 -0.80915 D18 1.23005 0.00000 0.00005 -0.00335 -0.00330 1.22675 D19 -2.91274 -0.00003 0.00002 -0.00342 -0.00340 -2.91614 D20 2.11532 0.00000 -0.00001 -0.00247 -0.00248 2.11285 D21 -1.00762 0.00001 0.00006 -0.00211 -0.00205 -1.00967 D22 0.01371 0.00000 -0.00003 -0.00238 -0.00241 0.01130 D23 -3.10924 0.00000 0.00004 -0.00202 -0.00198 -3.11122 D24 -2.03554 -0.00001 -0.00003 -0.00244 -0.00247 -2.03801 D25 1.12470 -0.00001 0.00004 -0.00208 -0.00204 1.12266 D26 -3.12899 -0.00002 0.00002 0.00020 0.00022 -3.12876 D27 0.01329 0.00001 -0.00004 0.00020 0.00016 0.01345 D28 -0.00672 -0.00002 -0.00005 -0.00016 -0.00021 -0.00693 D29 3.13555 0.00001 -0.00011 -0.00017 -0.00028 3.13528 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.009071 0.001800 NO RMS Displacement 0.002650 0.001200 NO Predicted change in Energy=-4.319096D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383527 -2.562019 0.536388 2 1 0 -1.411139 -2.867181 0.873352 3 1 0 -2.762877 -1.652532 0.960258 4 6 0 -3.054688 -3.276713 -0.342427 5 6 0 -4.440825 -2.995045 -0.886652 6 1 0 -2.609045 -4.181707 -0.719136 7 6 0 -4.997322 -1.579202 -0.613556 8 1 0 -4.435451 -3.161720 -1.959472 9 1 0 -5.121160 -3.730537 -0.462247 10 1 0 -6.053752 -1.568114 -0.858369 11 1 0 -4.912980 -1.355039 0.445108 12 6 0 -4.286678 -0.525536 -1.430255 13 6 0 -4.883040 0.276251 -2.287240 14 1 0 -3.222714 -0.462976 -1.292394 15 1 0 -4.335538 1.003962 -2.855600 16 1 0 -5.943738 0.240131 -2.457076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073408 0.000000 3 H 1.072725 1.819373 0.000000 4 C 1.316648 2.084968 2.102405 0.000000 5 C 2.538708 3.506132 2.833537 1.515550 0.000000 6 H 2.061696 2.387253 3.039861 1.076812 2.188984 7 C 3.019972 4.090293 2.734048 2.594008 1.545601 8 H 3.286237 4.154288 3.687815 2.129451 1.085703 9 H 3.139641 4.036516 3.450091 2.119108 1.088082 10 H 4.050154 5.122527 3.760903 3.489969 2.153710 11 H 2.804152 3.838341 2.230881 2.786807 2.164749 12 C 3.411295 4.365619 3.050679 3.204706 2.533326 13 C 4.719769 5.650186 4.331460 4.443953 3.585887 14 H 2.907690 3.708431 2.588617 2.974522 2.838978 15 H 5.294540 6.119063 4.908258 5.126479 4.458688 16 H 5.430283 6.425853 5.037681 5.018619 3.897607 6 7 8 9 10 6 H 0.000000 7 C 3.533844 0.000000 8 H 2.431989 2.152104 0.000000 9 H 2.565204 2.160202 1.742249 0.000000 10 H 4.326230 1.084482 2.524065 2.388036 0.000000 11 H 3.828007 1.085418 3.045347 2.551397 1.745226 12 C 4.085062 1.510703 2.692893 3.450425 2.129923 13 C 5.244368 2.501397 3.482444 4.409269 2.610349 14 H 3.812372 2.203637 3.032977 3.869134 3.069933 15 H 5.868255 3.483885 4.262151 5.362912 3.681951 16 H 5.804590 2.757579 3.754348 4.519091 2.416137 11 12 13 14 15 11 H 0.000000 12 C 2.144135 0.000000 13 C 3.182409 1.316410 0.000000 14 H 2.582961 1.074681 2.071922 0.000000 15 H 4.097925 2.091258 1.073477 2.415346 0.000000 16 H 3.468385 2.094387 1.074816 3.042173 1.824435 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 -2.037222 -0.993394 0.232862 2 1 0 -2.895396 -1.598213 0.009398 3 1 0 -1.401443 -1.353120 1.018433 4 6 0 -1.799125 0.120706 -0.427179 5 6 0 -0.655636 1.090606 -0.206682 6 1 0 -2.486916 0.418988 -1.200156 7 6 0 0.506764 0.573843 0.671194 8 1 0 -0.254205 1.382724 -1.172224 9 1 0 -1.065645 1.992114 0.243982 10 1 0 1.147637 1.410599 0.926577 11 1 0 0.110332 0.180195 1.601793 12 6 0 1.324452 -0.480482 -0.037333 13 6 0 2.614159 -0.379596 -0.281081 14 1 0 0.785591 -1.350121 -0.366416 15 1 0 3.153463 -1.149929 -0.798856 16 1 0 3.186228 0.476667 0.026780 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3689393 1.9593396 1.7383371 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2185093148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Physical Part 1\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000550 -0.000018 0.000007 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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) = -231.689615537 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036017 -0.000012504 0.000023282 2 1 -0.000011742 -0.000000796 0.000003142 3 1 -0.000004804 0.000000126 0.000002300 4 6 -0.000019804 0.000009148 0.000006100 5 6 -0.000004738 -0.000071850 -0.000026057 6 1 0.000016778 0.000005453 -0.000009090 7 6 0.000009855 0.000050218 0.000012803 8 1 -0.000014631 -0.000003613 0.000005786 9 1 0.000007676 0.000011062 0.000010360 10 1 0.000006630 -0.000003377 -0.000011533 11 1 0.000008119 -0.000003706 -0.000006957 12 6 -0.000041291 0.000060718 -0.000044764 13 6 0.000026070 -0.000056489 0.000003676 14 1 -0.000010176 -0.000005559 0.000003237 15 1 0.000000369 0.000006005 0.000017371 16 1 -0.000004328 0.000015164 0.000010345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071850 RMS 0.000022689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056601 RMS 0.000015777 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 7 8 9 10 11 12 DE= -3.87D-07 DEPred=-4.32D-07 R= 8.97D-01 Trust test= 8.97D-01 RLast= 1.31D-02 DXMaxT set to 2.98D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00142 0.00303 0.00851 0.01691 0.02035 Eigenvalues --- 0.02764 0.03136 0.03421 0.04126 0.04681 Eigenvalues --- 0.04815 0.05439 0.05705 0.09217 0.09980 Eigenvalues --- 0.12939 0.13736 0.15672 0.15850 0.15965 Eigenvalues --- 0.16011 0.16072 0.16191 0.21303 0.21564 Eigenvalues --- 0.23238 0.26347 0.28302 0.31289 0.31324 Eigenvalues --- 0.31540 0.31765 0.32093 0.32233 0.33718 Eigenvalues --- 0.33854 0.33886 0.34075 0.34411 0.37302 Eigenvalues --- 0.57276 0.63094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.08290821D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91804 0.18538 -0.06482 -0.02735 -0.01125 Iteration 1 RMS(Cart)= 0.00123008 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02845 -0.00001 0.00001 -0.00003 -0.00002 2.02843 R2 2.02716 0.00000 -0.00001 0.00001 0.00000 2.02716 R3 2.48810 0.00002 -0.00004 0.00003 -0.00001 2.48810 R4 2.86398 0.00002 -0.00006 0.00013 0.00006 2.86404 R5 2.03488 0.00001 0.00000 -0.00001 -0.00001 2.03487 R6 2.92076 0.00006 -0.00011 0.00016 0.00006 2.92082 R7 2.05168 -0.00001 0.00000 0.00001 0.00000 2.05169 R8 2.05618 -0.00001 0.00002 0.00000 0.00002 2.05620 R9 2.04937 0.00000 -0.00002 0.00004 0.00003 2.04940 R10 2.05114 -0.00001 0.00006 -0.00008 -0.00002 2.05112 R11 2.85482 0.00001 -0.00002 0.00002 0.00000 2.85482 R12 2.48765 -0.00005 0.00000 -0.00003 -0.00004 2.48762 R13 2.03085 -0.00001 -0.00001 -0.00001 -0.00001 2.03084 R14 2.02858 0.00000 0.00001 -0.00002 -0.00001 2.02857 R15 2.03111 0.00000 0.00001 0.00001 0.00002 2.03112 A1 2.02344 0.00000 0.00001 0.00001 0.00001 2.02345 A2 2.11413 0.00000 -0.00005 0.00010 0.00005 2.11417 A3 2.14562 0.00000 0.00005 -0.00011 -0.00006 2.14556 A4 2.22059 0.00002 -0.00004 -0.00007 -0.00011 2.22048 A5 2.07002 -0.00002 0.00009 -0.00003 0.00006 2.07008 A6 1.99225 0.00000 -0.00005 0.00009 0.00003 1.99228 A7 2.02206 0.00000 0.00005 0.00000 0.00005 2.02212 A8 1.89840 0.00002 0.00005 0.00010 0.00015 1.89855 A9 1.88197 -0.00001 -0.00018 0.00009 -0.00009 1.88188 A10 1.89337 -0.00001 0.00003 -0.00010 -0.00007 1.89330 A11 1.90198 0.00000 0.00001 -0.00005 -0.00004 1.90194 A12 1.85954 0.00000 0.00003 -0.00003 -0.00001 1.85953 A13 1.89676 -0.00001 -0.00002 -0.00006 -0.00008 1.89668 A14 1.91086 -0.00002 0.00000 0.00003 0.00003 1.91088 A15 1.95414 0.00005 0.00004 0.00004 0.00009 1.95422 A16 1.86896 0.00001 -0.00001 0.00005 0.00004 1.86899 A17 1.90611 -0.00002 -0.00005 -0.00005 -0.00010 1.90601 A18 1.92483 -0.00001 0.00004 -0.00001 0.00003 1.92486 A19 2.16958 0.00001 0.00001 -0.00005 -0.00004 2.16954 A20 2.02302 -0.00001 0.00000 0.00000 0.00000 2.02302 A21 2.09043 0.00000 -0.00001 0.00005 0.00004 2.09046 A22 2.12529 -0.00001 -0.00001 -0.00002 -0.00003 2.12526 A23 2.12877 0.00001 -0.00001 0.00002 0.00001 2.12879 A24 2.02912 0.00000 0.00002 0.00000 0.00001 2.02914 D1 3.11496 -0.00001 -0.00017 -0.00046 -0.00063 3.11433 D2 0.00254 0.00000 0.00006 -0.00013 -0.00007 0.00247 D3 -0.02391 0.00000 -0.00026 0.00008 -0.00018 -0.02410 D4 -3.13633 0.00001 -0.00003 0.00040 0.00037 -3.13596 D5 0.24275 0.00001 0.00017 0.00216 0.00232 0.24508 D6 2.38014 0.00001 0.00029 0.00210 0.00239 2.38253 D7 -1.89305 0.00002 0.00025 0.00216 0.00241 -1.89064 D8 -2.92691 0.00001 -0.00005 0.00184 0.00179 -2.92512 D9 -0.78952 0.00001 0.00007 0.00179 0.00185 -0.78767 D10 1.22047 0.00001 0.00003 0.00185 0.00188 1.22235 D11 -2.93434 0.00001 0.00036 -0.00059 -0.00024 -2.93457 D12 -0.89843 0.00001 0.00033 -0.00055 -0.00022 -0.89866 D13 1.24186 0.00002 0.00040 -0.00051 -0.00011 1.24175 D14 1.20881 0.00000 0.00022 -0.00064 -0.00042 1.20839 D15 -3.03848 -0.00001 0.00019 -0.00060 -0.00040 -3.03888 D16 -0.89818 0.00000 0.00027 -0.00056 -0.00029 -0.89847 D17 -0.80915 0.00000 0.00017 -0.00052 -0.00035 -0.80951 D18 1.22675 0.00000 0.00014 -0.00048 -0.00034 1.22641 D19 -2.91614 0.00001 0.00021 -0.00044 -0.00023 -2.91637 D20 2.11285 0.00001 0.00048 0.00069 0.00117 2.11401 D21 -1.00967 0.00000 0.00055 0.00064 0.00119 -1.00849 D22 0.01130 0.00000 0.00051 0.00077 0.00128 0.01258 D23 -3.11122 0.00000 0.00057 0.00073 0.00130 -3.10992 D24 -2.03801 0.00001 0.00053 0.00075 0.00128 -2.03673 D25 1.12266 0.00000 0.00060 0.00070 0.00130 1.12396 D26 -3.12876 -0.00002 0.00018 -0.00052 -0.00034 -3.12910 D27 0.01345 0.00001 0.00006 0.00032 0.00038 0.01383 D28 -0.00693 -0.00001 0.00012 -0.00048 -0.00036 -0.00729 D29 3.13528 0.00002 -0.00001 0.00037 0.00036 3.13564 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004170 0.001800 NO RMS Displacement 0.001230 0.001200 NO Predicted change in Energy=-1.233924D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383759 -2.562601 0.537353 2 1 0 -1.411391 -2.867711 0.874391 3 1 0 -2.763925 -1.654031 0.962457 4 6 0 -3.054211 -3.276489 -0.342653 5 6 0 -4.440577 -2.995025 -0.886495 6 1 0 -2.608024 -4.180783 -0.720386 7 6 0 -4.996979 -1.579006 -0.613938 8 1 0 -4.435804 -3.162268 -1.959231 9 1 0 -5.120728 -3.730263 -0.461326 10 1 0 -6.053454 -1.568060 -0.858619 11 1 0 -4.912462 -1.354348 0.444597 12 6 0 -4.286605 -0.525664 -1.431290 13 6 0 -4.883464 0.276544 -2.287505 14 1 0 -3.222459 -0.463762 -1.294601 15 1 0 -4.336206 1.004206 -2.856156 16 1 0 -5.944428 0.241286 -2.455917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073399 0.000000 3 H 1.072726 1.819374 0.000000 4 C 1.316644 2.084982 2.102367 0.000000 5 C 2.538667 3.506122 2.833381 1.515585 0.000000 6 H 2.061726 2.387342 3.039859 1.076807 2.189033 7 C 3.020240 4.090516 2.734443 2.594107 1.545632 8 H 3.286856 4.154907 3.688662 2.129595 1.085706 9 H 3.138757 4.035754 3.448538 2.119077 1.088094 10 H 4.050249 5.122613 3.760946 3.490045 2.153690 11 H 2.804072 3.838292 2.230292 2.787021 2.164787 12 C 3.412549 4.366715 3.053161 3.204834 2.533427 13 C 4.721133 5.651479 4.333800 4.444397 3.586383 14 H 2.909398 3.709914 2.592548 2.974213 2.838600 15 H 5.296231 6.120724 4.911222 5.126944 4.459182 16 H 5.431373 6.426915 5.039158 5.019360 3.898507 6 7 8 9 10 6 H 0.000000 7 C 3.533791 0.000000 8 H 2.431644 2.152080 0.000000 9 H 2.565884 2.160210 1.742257 0.000000 10 H 4.326248 1.084495 2.523815 2.388084 0.000000 11 H 3.828362 1.085407 3.045352 2.551283 1.745253 12 C 4.084472 1.510704 2.693077 3.450514 2.129858 13 C 5.244164 2.501356 3.483331 4.409731 2.610202 14 H 3.810971 2.203632 3.032470 3.868824 3.069868 15 H 5.867899 3.483841 4.263086 5.363383 3.681799 16 H 5.805028 2.757537 3.755905 4.519964 2.415984 11 12 13 14 15 11 H 0.000000 12 C 2.144146 0.000000 13 C 3.181985 1.316391 0.000000 14 H 2.583420 1.074673 2.071920 0.000000 15 H 4.097537 2.091221 1.073474 2.415330 0.000000 16 H 3.467561 2.094386 1.074825 3.042181 1.824449 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 -2.038136 -0.992858 0.233305 2 1 0 -2.896319 -1.597607 0.009731 3 1 0 -1.403369 -1.351764 1.020069 4 6 0 -1.799033 0.120475 -0.427657 5 6 0 -0.655716 1.090484 -0.206507 6 1 0 -2.485946 0.418246 -1.201605 7 6 0 0.506862 0.573426 0.671013 8 1 0 -0.254286 1.383490 -1.171784 9 1 0 -1.065992 1.991534 0.244858 10 1 0 1.147625 1.410196 0.926685 11 1 0 0.110604 0.179272 1.601460 12 6 0 1.324777 -0.480352 -0.038066 13 6 0 2.614696 -0.379568 -0.280627 14 1 0 0.785898 -1.349419 -0.368602 15 1 0 3.154234 -1.149613 -0.798582 16 1 0 3.186851 0.476013 0.029000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3718933 1.9584943 1.7379301 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2094245647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Physical Part 1\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 0.000035 0.000034 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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) = -231.689615673 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 0.000019740 -0.000015065 0.000038533 2 1 0.000001407 0.000004659 -0.000008615 3 1 0.000004454 0.000012074 -0.000008567 4 6 -0.000045512 0.000003982 0.000009998 5 6 -0.000012518 -0.000064086 -0.000040002 6 1 0.000024042 0.000010401 -0.000013625 7 6 -0.000002601 0.000034363 0.000004880 8 1 -0.000001541 -0.000005752 0.000014788 9 1 0.000006944 0.000016198 0.000002637 10 1 0.000010733 -0.000004818 0.000005328 11 1 0.000007283 0.000001323 -0.000004111 12 6 -0.000029839 0.000017005 -0.000037899 13 6 0.000008336 0.000000025 0.000029205 14 1 0.000001791 -0.000006372 0.000013371 15 1 0.000000821 -0.000003522 0.000000630 16 1 0.000006460 -0.000000415 -0.000006551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064086 RMS 0.000018953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034220 RMS 0.000011903 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 7 8 9 10 11 12 13 DE= -1.36D-07 DEPred=-1.23D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 6.21D-03 DXMaxT set to 2.98D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00141 0.00185 0.00808 0.01704 0.02252 Eigenvalues --- 0.02789 0.03169 0.04118 0.04551 0.04600 Eigenvalues --- 0.04834 0.05460 0.05729 0.09213 0.09999 Eigenvalues --- 0.12937 0.13982 0.15718 0.15965 0.15998 Eigenvalues --- 0.16063 0.16089 0.16303 0.21305 0.22521 Eigenvalues --- 0.23281 0.26941 0.28311 0.30744 0.31312 Eigenvalues --- 0.31358 0.31750 0.31972 0.32371 0.33706 Eigenvalues --- 0.33810 0.33899 0.34151 0.34369 0.37619 Eigenvalues --- 0.57593 0.62747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.15651117D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23611 -0.17062 -0.08487 0.01977 -0.00039 Iteration 1 RMS(Cart)= 0.00089087 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02843 0.00000 0.00000 -0.00001 -0.00001 2.02842 R2 2.02716 0.00001 0.00000 0.00002 0.00002 2.02718 R3 2.48810 0.00003 0.00000 0.00002 0.00001 2.48811 R4 2.86404 0.00001 0.00001 0.00001 0.00002 2.86406 R5 2.03487 0.00001 0.00000 0.00001 0.00001 2.03488 R6 2.92082 0.00003 0.00001 0.00008 0.00009 2.92091 R7 2.05169 -0.00001 0.00000 -0.00004 -0.00004 2.05165 R8 2.05620 -0.00001 0.00001 -0.00002 -0.00001 2.05619 R9 2.04940 -0.00001 0.00001 -0.00002 -0.00001 2.04939 R10 2.05112 0.00000 -0.00001 0.00000 -0.00001 2.05111 R11 2.85482 0.00000 0.00001 0.00000 0.00000 2.85482 R12 2.48762 -0.00002 -0.00001 -0.00003 -0.00004 2.48758 R13 2.03084 0.00000 0.00000 0.00001 0.00001 2.03085 R14 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R15 2.03112 -0.00001 0.00000 0.00000 0.00000 2.03113 A1 2.02345 0.00000 0.00000 0.00001 0.00002 2.02347 A2 2.11417 0.00000 0.00002 0.00000 0.00001 2.11419 A3 2.14556 0.00000 -0.00002 -0.00001 -0.00003 2.14553 A4 2.22048 0.00002 -0.00005 -0.00004 -0.00009 2.22039 A5 2.07008 -0.00002 0.00003 -0.00003 0.00001 2.07009 A6 1.99228 0.00000 0.00002 0.00007 0.00009 1.99237 A7 2.02212 -0.00003 -0.00001 -0.00015 -0.00016 2.02195 A8 1.89855 0.00001 0.00004 0.00007 0.00011 1.89866 A9 1.88188 0.00001 0.00000 0.00001 0.00001 1.88188 A10 1.89330 0.00001 -0.00001 0.00005 0.00003 1.89333 A11 1.90194 0.00000 0.00000 -0.00002 -0.00002 1.90191 A12 1.85953 0.00000 0.00000 0.00006 0.00006 1.85959 A13 1.89668 -0.00001 -0.00001 -0.00002 -0.00003 1.89665 A14 1.91088 -0.00001 0.00001 -0.00004 -0.00003 1.91085 A15 1.95422 0.00002 0.00000 0.00008 0.00008 1.95431 A16 1.86899 0.00000 0.00001 0.00002 0.00003 1.86902 A17 1.90601 0.00000 0.00000 0.00007 0.00007 1.90608 A18 1.92486 -0.00001 -0.00001 -0.00012 -0.00012 1.92474 A19 2.16954 0.00003 -0.00002 0.00009 0.00007 2.16961 A20 2.02302 -0.00003 0.00001 -0.00012 -0.00011 2.02291 A21 2.09046 0.00000 0.00001 0.00004 0.00005 2.09051 A22 2.12526 -0.00001 0.00000 -0.00003 -0.00004 2.12523 A23 2.12879 0.00001 0.00000 0.00004 0.00004 2.12883 A24 2.02914 0.00000 0.00000 -0.00001 0.00000 2.02913 D1 3.11433 0.00001 -0.00022 0.00018 -0.00004 3.11429 D2 0.00247 0.00000 -0.00006 -0.00005 -0.00011 0.00235 D3 -0.02410 -0.00001 -0.00007 -0.00043 -0.00050 -0.02460 D4 -3.13596 -0.00002 0.00009 -0.00066 -0.00057 -3.13653 D5 0.24508 0.00000 0.00066 0.00149 0.00215 0.24723 D6 2.38253 0.00000 0.00067 0.00150 0.00217 2.38470 D7 -1.89064 0.00000 0.00068 0.00161 0.00229 -1.88835 D8 -2.92512 0.00001 0.00051 0.00171 0.00222 -2.92289 D9 -0.78767 0.00001 0.00052 0.00172 0.00224 -0.78543 D10 1.22235 0.00002 0.00053 0.00183 0.00236 1.22471 D11 -2.93457 0.00000 -0.00027 -0.00047 -0.00074 -2.93531 D12 -0.89866 0.00000 -0.00026 -0.00047 -0.00074 -0.89939 D13 1.24175 -0.00001 -0.00027 -0.00059 -0.00086 1.24089 D14 1.20839 0.00001 -0.00030 -0.00049 -0.00079 1.20760 D15 -3.03888 0.00000 -0.00029 -0.00050 -0.00079 -3.03967 D16 -0.89847 0.00000 -0.00029 -0.00062 -0.00091 -0.89938 D17 -0.80951 0.00000 -0.00029 -0.00057 -0.00086 -0.81037 D18 1.22641 0.00000 -0.00028 -0.00058 -0.00086 1.22555 D19 -2.91637 -0.00001 -0.00028 -0.00070 -0.00098 -2.91735 D20 2.11401 0.00001 0.00015 0.00032 0.00048 2.11449 D21 -1.00849 0.00000 0.00011 0.00030 0.00040 -1.00808 D22 0.01258 0.00000 0.00016 0.00025 0.00041 0.01299 D23 -3.10992 0.00000 0.00012 0.00022 0.00034 -3.10958 D24 -2.03673 0.00000 0.00016 0.00025 0.00040 -2.03632 D25 1.12396 0.00000 0.00011 0.00022 0.00033 1.12429 D26 -3.12910 0.00000 -0.00015 0.00020 0.00005 -3.12905 D27 0.01383 -0.00001 0.00010 -0.00025 -0.00015 0.01367 D28 -0.00729 0.00000 -0.00010 0.00023 0.00013 -0.00717 D29 3.13564 0.00000 0.00014 -0.00022 -0.00008 3.13555 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003390 0.001800 NO RMS Displacement 0.000891 0.001200 YES Predicted change in Energy=-6.004062D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384092 -2.562733 0.537728 2 1 0 -1.411376 -2.867320 0.874211 3 1 0 -2.764930 -1.654868 0.963763 4 6 0 -3.054000 -3.276124 -0.343104 5 6 0 -4.440768 -2.995208 -0.886235 6 1 0 -2.606954 -4.179436 -0.722180 7 6 0 -4.997028 -1.579011 -0.614047 8 1 0 -4.436770 -3.163081 -1.958856 9 1 0 -5.120557 -3.730204 -0.460083 10 1 0 -6.053499 -1.568048 -0.858721 11 1 0 -4.912454 -1.354105 0.444425 12 6 0 -4.286510 -0.525859 -1.431522 13 6 0 -4.883229 0.276614 -2.287557 14 1 0 -3.222320 -0.464357 -1.294959 15 1 0 -4.335770 1.004059 -2.856292 16 1 0 -5.944217 0.241704 -2.455890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073393 0.000000 3 H 1.072736 1.819387 0.000000 4 C 1.316651 2.084992 2.102364 0.000000 5 C 2.538626 3.506101 2.833273 1.515596 0.000000 6 H 2.061739 2.387367 3.039869 1.076811 2.189106 7 C 3.020220 4.090422 2.734502 2.594024 1.545679 8 H 3.287376 4.155329 3.689371 2.129668 1.085686 9 H 3.137970 4.035212 3.447221 2.119087 1.088089 10 H 4.050187 5.122545 3.760807 3.490040 2.153705 11 H 2.803944 3.838240 2.229805 2.787151 2.164800 12 C 3.412623 4.366376 3.054056 3.204324 2.533539 13 C 4.721208 5.651094 4.334616 4.443976 3.586683 14 H 2.909390 3.709319 2.593906 2.973280 2.838464 15 H 5.296265 6.120156 4.912256 5.126306 4.459404 16 H 5.431492 6.426683 5.039730 5.019196 3.898945 6 7 8 9 10 6 H 0.000000 7 C 3.533604 0.000000 8 H 2.431168 2.152133 0.000000 9 H 2.566848 2.160230 1.742273 0.000000 10 H 4.326276 1.084489 2.523537 2.388349 0.000000 11 H 3.828681 1.085402 3.045394 2.550938 1.745263 12 C 4.083222 1.510705 2.693622 3.450675 2.129908 13 C 5.242921 2.501385 3.484088 4.410281 2.610341 14 H 3.809011 2.203561 3.032945 3.868601 3.069855 15 H 5.866163 3.483845 4.263877 5.363856 3.681931 16 H 5.804271 2.757636 3.756594 4.520809 2.416214 11 12 13 14 15 11 H 0.000000 12 C 2.144056 0.000000 13 C 3.181795 1.316371 0.000000 14 H 2.583343 1.074677 2.071933 0.000000 15 H 4.097345 2.091183 1.073474 2.415322 0.000000 16 H 3.467415 2.094391 1.074826 3.042204 1.824448 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 -2.038261 -0.992591 0.233789 2 1 0 -2.895938 -1.597887 0.009785 3 1 0 -1.404185 -1.350559 1.021550 4 6 0 -1.798628 0.120050 -0.428160 5 6 0 -0.655892 1.090638 -0.206478 6 1 0 -2.484540 0.416641 -1.203454 7 6 0 0.506873 0.573603 0.670892 8 1 0 -0.254534 1.384437 -1.171520 9 1 0 -1.066696 1.991162 0.245446 10 1 0 1.147611 1.410414 0.926467 11 1 0 0.110737 0.179424 1.601375 12 6 0 1.324707 -0.480258 -0.038159 13 6 0 2.614677 -0.379803 -0.280479 14 1 0 0.785616 -1.349152 -0.368817 15 1 0 3.154051 -1.149934 -0.798477 16 1 0 3.187022 0.475629 0.029211 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3709176 1.9585424 1.7380500 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2096659257 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Physical Part 1\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 0.000019 0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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) = -231.689615740 A.U. after 7 cycles NFock= 7 Conv=0.86D-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 0.000025550 0.000005890 0.000005918 2 1 0.000003347 0.000001459 -0.000004323 3 1 0.000000793 -0.000005721 0.000007782 4 6 -0.000028634 0.000000034 0.000000168 5 6 -0.000008626 -0.000025622 -0.000026596 6 1 0.000012756 0.000002031 0.000006279 7 6 -0.000006381 0.000021510 0.000004330 8 1 0.000004511 -0.000001917 0.000009809 9 1 0.000000385 0.000013696 -0.000002740 10 1 0.000006205 0.000000667 0.000007205 11 1 -0.000000964 -0.000002194 0.000000252 12 6 -0.000013540 -0.000016678 -0.000020698 13 6 0.000001235 0.000002926 -0.000000349 14 1 -0.000001359 -0.000000366 0.000009471 15 1 -0.000002026 0.000003100 0.000004608 16 1 0.000006749 0.000001186 -0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028634 RMS 0.000010530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032729 RMS 0.000008389 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 7 8 9 10 11 12 13 14 DE= -6.68D-08 DEPred=-6.00D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.18D-03 DXMaxT set to 2.98D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00171 0.00785 0.01775 0.02201 Eigenvalues --- 0.02915 0.03298 0.04110 0.04402 0.04805 Eigenvalues --- 0.04868 0.05465 0.05700 0.09205 0.10009 Eigenvalues --- 0.13036 0.13929 0.15701 0.15745 0.15966 Eigenvalues --- 0.16005 0.16085 0.16232 0.21119 0.22044 Eigenvalues --- 0.23766 0.26934 0.28246 0.30235 0.31308 Eigenvalues --- 0.31356 0.31765 0.31932 0.32271 0.33694 Eigenvalues --- 0.33820 0.33922 0.34098 0.34351 0.38206 Eigenvalues --- 0.57335 0.62196 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.02090565D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09898 -0.01719 -0.10088 -0.01925 0.03833 Iteration 1 RMS(Cart)= 0.00035828 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R2 2.02718 0.00000 0.00000 0.00000 0.00000 2.02717 R3 2.48811 0.00002 0.00000 0.00002 0.00002 2.48813 R4 2.86406 0.00002 0.00000 0.00004 0.00004 2.86410 R5 2.03488 0.00000 0.00001 0.00000 0.00000 2.03488 R6 2.92091 0.00001 0.00002 0.00006 0.00008 2.92099 R7 2.05165 -0.00001 -0.00001 -0.00003 -0.00004 2.05161 R8 2.05619 -0.00001 0.00000 -0.00003 -0.00003 2.05616 R9 2.04939 -0.00001 0.00000 -0.00002 -0.00002 2.04936 R10 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R11 2.85482 -0.00001 0.00000 -0.00003 -0.00003 2.85479 R12 2.48758 0.00000 -0.00002 0.00001 -0.00001 2.48757 R13 2.03085 0.00000 0.00001 -0.00001 0.00000 2.03085 R14 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R15 2.03113 -0.00001 0.00000 -0.00002 -0.00002 2.03111 A1 2.02347 0.00000 0.00000 -0.00001 0.00000 2.02347 A2 2.11419 0.00000 -0.00001 -0.00002 -0.00003 2.11416 A3 2.14553 0.00001 0.00000 0.00003 0.00003 2.14556 A4 2.22039 0.00003 0.00001 0.00009 0.00009 2.22048 A5 2.07009 -0.00003 -0.00001 -0.00012 -0.00013 2.06995 A6 1.99237 0.00000 0.00001 0.00003 0.00004 1.99241 A7 2.02195 0.00000 -0.00004 0.00000 -0.00004 2.02191 A8 1.89866 -0.00001 0.00002 -0.00005 -0.00003 1.89863 A9 1.88188 0.00001 0.00000 0.00008 0.00008 1.88196 A10 1.89333 0.00000 0.00002 0.00000 0.00003 1.89336 A11 1.90191 -0.00001 -0.00001 -0.00006 -0.00006 1.90185 A12 1.85959 0.00000 0.00001 0.00003 0.00004 1.85963 A13 1.89665 0.00000 0.00001 0.00001 0.00001 1.89666 A14 1.91085 0.00000 -0.00003 0.00000 -0.00003 1.91082 A15 1.95431 -0.00001 0.00003 -0.00004 -0.00001 1.95430 A16 1.86902 0.00000 0.00001 -0.00001 -0.00001 1.86902 A17 1.90608 0.00000 0.00002 0.00004 0.00006 1.90614 A18 1.92474 0.00000 -0.00004 0.00002 -0.00002 1.92472 A19 2.16961 0.00002 0.00003 0.00006 0.00009 2.16970 A20 2.02291 -0.00002 -0.00004 -0.00006 -0.00010 2.02281 A21 2.09051 0.00000 0.00001 0.00001 0.00001 2.09052 A22 2.12523 0.00000 -0.00002 0.00001 -0.00001 2.12522 A23 2.12883 0.00000 0.00002 0.00000 0.00002 2.12885 A24 2.02913 0.00000 0.00000 -0.00001 -0.00001 2.02912 D1 3.11429 0.00001 -0.00001 0.00006 0.00005 3.11434 D2 0.00235 0.00000 -0.00006 0.00006 0.00001 0.00236 D3 -0.02460 0.00001 -0.00005 0.00026 0.00022 -0.02438 D4 -3.13653 0.00000 -0.00009 0.00027 0.00018 -3.13635 D5 0.24723 0.00000 0.00022 0.00051 0.00074 0.24797 D6 2.38470 0.00000 0.00024 0.00048 0.00072 2.38542 D7 -1.88835 0.00000 0.00026 0.00053 0.00079 -1.88756 D8 -2.92289 0.00000 0.00026 0.00051 0.00077 -2.92212 D9 -0.78543 0.00000 0.00028 0.00048 0.00075 -0.78468 D10 1.22471 0.00001 0.00030 0.00053 0.00082 1.22553 D11 -2.93531 0.00000 0.00002 -0.00021 -0.00018 -2.93549 D12 -0.89939 0.00000 0.00002 -0.00022 -0.00020 -0.89959 D13 1.24089 0.00000 -0.00003 -0.00023 -0.00026 1.24063 D14 1.20760 0.00000 0.00001 -0.00014 -0.00013 1.20746 D15 -3.03967 0.00000 0.00000 -0.00016 -0.00015 -3.03982 D16 -0.89938 0.00000 -0.00004 -0.00017 -0.00021 -0.89959 D17 -0.81037 0.00000 -0.00001 -0.00015 -0.00016 -0.81053 D18 1.22555 0.00000 -0.00001 -0.00016 -0.00018 1.22537 D19 -2.91735 0.00000 -0.00006 -0.00018 -0.00024 -2.91759 D20 2.11449 0.00000 0.00027 -0.00014 0.00013 2.11462 D21 -1.00808 0.00000 0.00011 -0.00033 -0.00022 -1.00830 D22 0.01299 0.00000 0.00022 -0.00015 0.00008 0.01307 D23 -3.10958 0.00000 0.00007 -0.00034 -0.00027 -3.10985 D24 -2.03632 0.00000 0.00023 -0.00016 0.00006 -2.03626 D25 1.12429 0.00000 0.00007 -0.00035 -0.00028 1.12401 D26 -3.12905 -0.00001 -0.00019 -0.00009 -0.00028 -3.12932 D27 0.01367 0.00000 0.00000 -0.00025 -0.00025 0.01343 D28 -0.00717 0.00000 -0.00002 0.00010 0.00008 -0.00709 D29 3.13555 0.00000 0.00016 -0.00006 0.00011 3.13566 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001499 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-1.730573D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0727 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3167 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5156 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5457 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0857 -DE/DX = 0.0 ! ! R8 R(5,9) 1.0881 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0845 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0854 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5107 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0747 -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) 115.9363 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.134 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.9296 -DE/DX = 0.0 ! ! A4 A(1,4,5) 127.219 -DE/DX = 0.0 ! ! A5 A(1,4,6) 118.6072 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.1545 -DE/DX = 0.0 ! ! A7 A(4,5,7) 115.8494 -DE/DX = 0.0 ! ! A8 A(4,5,8) 108.7851 -DE/DX = 0.0 ! ! A9 A(4,5,9) 107.824 -DE/DX = 0.0 ! ! A10 A(7,5,8) 108.48 -DE/DX = 0.0 ! ! A11 A(7,5,9) 108.9717 -DE/DX = 0.0 ! ! A12 A(8,5,9) 106.5464 -DE/DX = 0.0 ! ! A13 A(5,7,10) 108.6699 -DE/DX = 0.0 ! ! A14 A(5,7,11) 109.4836 -DE/DX = 0.0 ! ! A15 A(5,7,12) 111.9736 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.0872 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.2105 -DE/DX = 0.0 ! ! A18 A(11,7,12) 110.2793 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.3097 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.904 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7774 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7665 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9728 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2607 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.4356 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.1349 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -1.4094 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.7101 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 14.1655 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) 136.6331 -DE/DX = 0.0 ! ! D7 D(1,4,5,9) -108.1944 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) -167.4695 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) -45.0019 -DE/DX = 0.0 ! ! D10 D(6,4,5,9) 70.1707 -DE/DX = 0.0 ! ! D11 D(4,5,7,10) -168.1809 -DE/DX = 0.0 ! ! D12 D(4,5,7,11) -51.5314 -DE/DX = 0.0 ! ! D13 D(4,5,7,12) 71.0979 -DE/DX = 0.0 ! ! D14 D(8,5,7,10) 69.1903 -DE/DX = 0.0 ! ! D15 D(8,5,7,11) -174.1602 -DE/DX = 0.0 ! ! D16 D(8,5,7,12) -51.5309 -DE/DX = 0.0 ! ! D17 D(9,5,7,10) -46.4307 -DE/DX = 0.0 ! ! D18 D(9,5,7,11) 70.2188 -DE/DX = 0.0 ! ! D19 D(9,5,7,12) -167.1519 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) 121.1514 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) -57.7588 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) 0.7443 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -178.1659 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -116.6727 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 64.4171 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.2812 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 0.7835 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.4106 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.654 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384092 -2.562733 0.537728 2 1 0 -1.411376 -2.867320 0.874211 3 1 0 -2.764930 -1.654868 0.963763 4 6 0 -3.054000 -3.276124 -0.343104 5 6 0 -4.440768 -2.995208 -0.886235 6 1 0 -2.606954 -4.179436 -0.722180 7 6 0 -4.997028 -1.579011 -0.614047 8 1 0 -4.436770 -3.163081 -1.958856 9 1 0 -5.120557 -3.730204 -0.460083 10 1 0 -6.053499 -1.568048 -0.858721 11 1 0 -4.912454 -1.354105 0.444425 12 6 0 -4.286510 -0.525859 -1.431522 13 6 0 -4.883229 0.276614 -2.287557 14 1 0 -3.222320 -0.464357 -1.294959 15 1 0 -4.335770 1.004059 -2.856292 16 1 0 -5.944217 0.241704 -2.455890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073393 0.000000 3 H 1.072736 1.819387 0.000000 4 C 1.316651 2.084992 2.102364 0.000000 5 C 2.538626 3.506101 2.833273 1.515596 0.000000 6 H 2.061739 2.387367 3.039869 1.076811 2.189106 7 C 3.020220 4.090422 2.734502 2.594024 1.545679 8 H 3.287376 4.155329 3.689371 2.129668 1.085686 9 H 3.137970 4.035212 3.447221 2.119087 1.088089 10 H 4.050187 5.122545 3.760807 3.490040 2.153705 11 H 2.803944 3.838240 2.229805 2.787151 2.164800 12 C 3.412623 4.366376 3.054056 3.204324 2.533539 13 C 4.721208 5.651094 4.334616 4.443976 3.586683 14 H 2.909390 3.709319 2.593906 2.973280 2.838464 15 H 5.296265 6.120156 4.912256 5.126306 4.459404 16 H 5.431492 6.426683 5.039730 5.019196 3.898945 6 7 8 9 10 6 H 0.000000 7 C 3.533604 0.000000 8 H 2.431168 2.152133 0.000000 9 H 2.566848 2.160230 1.742273 0.000000 10 H 4.326276 1.084489 2.523537 2.388349 0.000000 11 H 3.828681 1.085402 3.045394 2.550938 1.745263 12 C 4.083222 1.510705 2.693622 3.450675 2.129908 13 C 5.242921 2.501385 3.484088 4.410281 2.610341 14 H 3.809011 2.203561 3.032945 3.868601 3.069855 15 H 5.866163 3.483845 4.263877 5.363856 3.681931 16 H 5.804271 2.757636 3.756594 4.520809 2.416214 11 12 13 14 15 11 H 0.000000 12 C 2.144056 0.000000 13 C 3.181795 1.316371 0.000000 14 H 2.583343 1.074677 2.071933 0.000000 15 H 4.097345 2.091183 1.073474 2.415322 0.000000 16 H 3.467415 2.094391 1.074826 3.042204 1.824448 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 -2.038261 -0.992591 0.233789 2 1 0 -2.895938 -1.597887 0.009785 3 1 0 -1.404185 -1.350559 1.021550 4 6 0 -1.798628 0.120050 -0.428160 5 6 0 -0.655892 1.090638 -0.206478 6 1 0 -2.484540 0.416641 -1.203454 7 6 0 0.506873 0.573603 0.670892 8 1 0 -0.254534 1.384437 -1.171520 9 1 0 -1.066696 1.991162 0.245446 10 1 0 1.147611 1.410414 0.926467 11 1 0 0.110737 0.179424 1.601375 12 6 0 1.324707 -0.480258 -0.038159 13 6 0 2.614677 -0.379803 -0.280479 14 1 0 0.785616 -1.349152 -0.368817 15 1 0 3.154051 -1.149934 -0.798477 16 1 0 3.187022 0.475629 0.029211 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3709176 1.9585424 1.7380500 ********************************************************************** 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 -- -11.17557 -11.17040 -11.16844 -11.16730 -11.15739 Alpha occ. eigenvalues -- -11.15443 -1.10017 -1.04827 -0.97539 -0.87752 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66513 -0.62568 -0.60940 Alpha occ. eigenvalues -- -0.59615 -0.55347 -0.52493 -0.50018 -0.47581 Alpha occ. eigenvalues -- -0.46445 -0.36534 -0.35641 Alpha virt. eigenvalues -- 0.18847 0.19532 0.27460 0.29111 0.30967 Alpha virt. eigenvalues -- 0.32086 0.33600 0.35588 0.37046 0.38341 Alpha virt. eigenvalues -- 0.38583 0.40857 0.41998 0.51300 0.51742 Alpha virt. eigenvalues -- 0.59878 0.62283 0.84391 0.91484 0.93317 Alpha virt. eigenvalues -- 0.96478 0.98611 1.01177 1.03131 1.05967 Alpha virt. eigenvalues -- 1.07264 1.10381 1.11514 1.12184 1.13776 Alpha virt. eigenvalues -- 1.18132 1.20420 1.30078 1.33297 1.33918 Alpha virt. eigenvalues -- 1.37843 1.39152 1.39461 1.40808 1.43771 Alpha virt. eigenvalues -- 1.45593 1.47223 1.59954 1.64426 1.66545 Alpha virt. eigenvalues -- 1.73578 1.75847 1.99739 2.06051 2.29488 Alpha virt. eigenvalues -- 2.54715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213203 0.397765 0.398289 0.543320 -0.069955 -0.045072 2 H 0.397765 0.463657 -0.022114 -0.051105 0.002440 -0.002686 3 H 0.398289 -0.022114 0.465367 -0.051216 -0.002595 0.002262 4 C 0.543320 -0.051105 -0.051216 5.257825 0.264588 0.403742 5 C -0.069955 0.002440 -0.002595 0.264588 5.452493 -0.040847 6 H -0.045072 -0.002686 0.002262 0.403742 -0.040847 0.460157 7 C -0.004269 0.000041 -0.000066 -0.071677 0.254567 0.002176 8 H 0.001859 -0.000046 0.000039 -0.047587 0.381800 -0.001423 9 H -0.000074 -0.000059 0.000066 -0.049796 0.384885 0.000124 10 H -0.000040 0.000000 0.000021 0.003142 -0.039848 -0.000028 11 H 0.000830 -0.000023 0.001447 -0.002213 -0.046597 0.000005 12 C -0.000785 -0.000007 -0.000088 0.001995 -0.092493 -0.000076 13 C 0.000082 0.000000 0.000026 0.000150 0.000545 0.000000 14 H 0.001911 0.000035 0.000120 0.002483 -0.001412 -0.000002 15 H 0.000000 0.000000 0.000000 0.000001 -0.000076 0.000000 16 H 0.000000 0.000000 0.000000 -0.000001 0.000034 0.000000 7 8 9 10 11 12 1 C -0.004269 0.001859 -0.000074 -0.000040 0.000830 -0.000785 2 H 0.000041 -0.000046 -0.000059 0.000000 -0.000023 -0.000007 3 H -0.000066 0.000039 0.000066 0.000021 0.001447 -0.000088 4 C -0.071677 -0.047587 -0.049796 0.003142 -0.002213 0.001995 5 C 0.254567 0.381800 0.384885 -0.039848 -0.046597 -0.092493 6 H 0.002176 -0.001423 0.000124 -0.000028 0.000005 -0.000076 7 C 5.435339 -0.042952 -0.039092 0.396053 0.384665 0.270670 8 H -0.042952 0.505624 -0.026783 -0.000656 0.003361 -0.001036 9 H -0.039092 -0.026783 0.502905 -0.002526 -0.000846 0.003913 10 H 0.396053 -0.000656 -0.002526 0.491215 -0.023890 -0.051096 11 H 0.384665 0.003361 -0.000846 -0.023890 0.507656 -0.047941 12 C 0.270670 -0.001036 0.003913 -0.051096 -0.047941 5.292494 13 C -0.080321 0.000799 -0.000017 0.001763 0.000436 0.543239 14 H -0.037749 0.000056 0.000018 0.002104 -0.000476 0.396223 15 H 0.002684 -0.000012 0.000001 0.000067 -0.000063 -0.051674 16 H -0.001779 0.000054 -0.000002 0.002424 0.000082 -0.054725 13 14 15 16 1 C 0.000082 0.001911 0.000000 0.000000 2 H 0.000000 0.000035 0.000000 0.000000 3 H 0.000026 0.000120 0.000000 0.000000 4 C 0.000150 0.002483 0.000001 -0.000001 5 C 0.000545 -0.001412 -0.000076 0.000034 6 H 0.000000 -0.000002 0.000000 0.000000 7 C -0.080321 -0.037749 0.002684 -0.001779 8 H 0.000799 0.000056 -0.000012 0.000054 9 H -0.000017 0.000018 0.000001 -0.000002 10 H 0.001763 0.002104 0.000067 0.002424 11 H 0.000436 -0.000476 -0.000063 0.000082 12 C 0.543239 0.396223 -0.051674 -0.054725 13 C 5.197649 -0.039351 0.396613 0.399623 14 H -0.039351 0.440911 -0.001926 0.002183 15 H 0.396613 -0.001926 0.467613 -0.021927 16 H 0.399623 0.002183 -0.021927 0.472489 Mulliken charges: 1 1 C -0.437064 2 H 0.212102 3 H 0.208443 4 C -0.203652 5 C -0.447528 6 H 0.221668 7 C -0.468289 8 H 0.226902 9 H 0.227284 10 H 0.221295 11 H 0.223564 12 C -0.208610 13 C -0.421234 14 H 0.234874 15 H 0.208699 16 H 0.201545 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016518 4 C 0.018016 5 C 0.006659 7 C -0.023430 12 C 0.026263 13 C -0.010990 Electronic spatial extent (au): = 750.6006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2280 Y= 0.3785 Z= -0.0428 Tot= 0.4439 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7174 YY= -37.6409 ZZ= -40.0143 XY= 0.8766 XZ= 0.6982 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0735 YY= 1.1500 ZZ= -1.2235 XY= 0.8766 XZ= 0.6982 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4386 YYY= 0.5156 ZZZ= 0.6890 XYY= -1.0254 XXY= -1.1132 XXZ= -6.7546 XZZ= -2.3310 YZZ= 0.7201 YYZ= 0.3019 XYZ= 4.2559 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0398 YYYY= -195.5340 ZZZZ= -100.8744 XXXY= 13.6512 XXXZ= 6.6398 YYYX= 2.3354 YYYZ= 2.2276 ZZZX= 2.7095 ZZZY= -2.5309 XXYY= -146.2700 XXZZ= -145.7561 YYZZ= -49.1470 XXYZ= 6.1486 YYXZ= -3.9333 ZZXY= -1.4559 N-N= 2.192096659257D+02 E-N=-9.766071114202D+02 KE= 2.312731608914D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP65|FOpt|RHF|3-21G|C6H10|ALN09|26-Nov-201 3|0||# opt hf/3-21g geom=connectivity||react_gauche||0,1|C,-2.38409222 42,-2.5627326574,0.5377283102|H,-1.4113755665,-2.8673199297,0.87421103 05|H,-2.7649301581,-1.654868033,0.9637634193|C,-3.0540001788,-3.276124 0181,-0.3431043244|C,-4.44076815,-2.9952078696,-0.8862345757|H,-2.6069 537402,-4.179436446,-0.7221796918|C,-4.9970277075,-1.5790109473,-0.614 0470923|H,-4.4367703683,-3.1630808406,-1.9588558515|H,-5.120557104,-3. 7302036101,-0.4600825679|H,-6.0534988575,-1.5680477261,-0.8587214513|H ,-4.9124542688,-1.3541052471,0.4444247604|C,-4.2865096265,-0.525858509 6,-1.4315217752|C,-4.8832285254,0.2766141137,-2.2875566913|H,-3.222320 2669,-0.4643571982,-1.2949589612|H,-4.3357699227,1.0040591244,-2.85629 22782|H,-5.9442167846,0.2417035947,-2.4558903595||Version=EM64W-G09Rev D.01|State=1-A|HF=-231.6896157|RMSD=8.562e-009|RMSF=1.053e-005|Dipole= -0.0618559,-0.1632996,0.0029521|Quadrupole=1.0297042,-0.0870502,-0.942 6541,0.1059339,0.6608723,0.220596|PG=C01 [X(C6H10)]||@ WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 1 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 15:08:38 2013.