Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6612. 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 18-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 1\gauche hexadi ene\Gauche 5\Gauche5_OPT_3-21G.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; ----------------- Gauche5_OPT_3-21G ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.55094 1.77085 0.01363 C -0.91297 0.88544 -1.19326 H 0.50349 1.95267 0.01906 H -1.07308 2.70206 -0.05779 H -0.63223 1.3833 -2.09782 H -0.39083 -0.04577 -1.12183 C -0.95499 1.05431 1.31552 C -0.95102 -0.29966 1.37308 H -1.23886 1.62548 2.17463 H -1.23176 -0.79752 2.27764 H -0.66714 -0.87084 0.51397 C -2.43056 0.62376 -1.20106 C -3.07868 0.42981 -2.37532 H -2.97325 0.59507 -0.27935 H -4.13311 0.24799 -2.38074 H -2.53599 0.4585 -3.29704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(2,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(2,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 180.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -180.0 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 30.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -150.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -90.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 90.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 150.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -30.0 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 150.0 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -30.0 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 30.0 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -150.0 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -180.0 estimate D2E/DX2 ! ! D23 D(1,7,8,11) -0.0002 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9998 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -179.9999 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550935 1.770846 0.013634 2 6 0 -0.912971 0.885443 -1.193259 3 1 0 0.503490 1.952666 0.019056 4 1 0 -1.073077 2.702064 -0.057791 5 1 0 -0.632232 1.383297 -2.097818 6 1 0 -0.390829 -0.045775 -1.121834 7 6 0 -0.954989 1.054309 1.315522 8 6 0 -0.951017 -0.299663 1.373083 9 1 0 -1.238864 1.625484 2.174634 10 1 0 -1.231756 -0.797517 2.277642 11 1 0 -0.667144 -0.870838 0.513970 12 6 0 -2.430555 0.623759 -1.201062 13 6 0 -3.078682 0.429811 -2.375320 14 1 0 -2.973250 0.595073 -0.279347 15 1 0 -4.133108 0.247993 -2.380742 16 1 0 -2.535987 0.458498 -3.297036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 2.468846 2.468846 0.000000 6 H 2.148263 1.070000 2.468846 3.024610 1.747303 7 C 1.540000 2.514809 2.148263 2.148263 3.444314 8 C 2.509019 2.827019 3.003658 3.327561 3.870547 9 H 2.272510 3.463607 2.790944 2.483995 4.322095 10 H 3.490808 3.870547 3.959267 4.210284 4.925447 11 H 2.691159 2.461623 3.096369 3.641061 3.450186 12 C 2.514809 1.540000 3.444314 2.732978 2.148263 13 C 3.727598 2.509019 4.569911 3.815302 2.640315 14 H 2.708485 2.272510 3.744306 2.845902 3.067328 15 H 4.569910 3.490808 5.492083 4.558767 3.691218 16 H 4.077159 2.691159 4.739981 4.203142 2.432624 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 C 2.569607 1.355200 0.000000 9 H 3.791962 1.070000 2.105120 0.000000 10 H 3.581719 2.105120 1.070000 2.425200 0.000000 11 H 1.852819 2.105120 1.070000 3.052261 1.853294 12 C 2.148263 2.948875 3.109335 3.717379 3.944430 13 C 3.003658 4.303765 4.371455 5.051401 5.154370 14 H 2.790944 2.613022 2.760526 3.176770 3.392683 15 H 3.959267 4.940947 4.951448 5.570061 5.586723 16 H 3.096368 4.912254 4.989684 5.743131 5.861367 11 12 13 14 15 11 H 0.000000 12 C 2.878329 0.000000 13 C 3.981860 1.355200 0.000000 14 H 2.845413 1.070000 2.105120 0.000000 15 H 4.652317 2.105120 1.070000 2.425200 0.000000 16 H 4.447862 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817117 1.157584 -0.204865 2 6 0 0.437372 0.712347 0.569488 3 1 0 -1.353346 1.882425 0.371297 4 1 0 -0.524915 1.589809 -1.139048 5 1 0 1.064970 1.560061 0.749491 6 1 0 0.145170 0.280121 1.503672 7 6 0 -1.720389 -0.062491 -0.463934 8 6 0 -1.728638 -1.097432 0.410936 9 1 0 -2.341473 -0.093067 -1.334692 10 1 0 -2.356236 -1.945146 0.230933 11 1 0 -1.107552 -1.066857 1.281693 12 6 0 1.209141 -0.330884 -0.259754 13 6 0 2.555725 -0.428296 -0.142333 14 1 0 0.682172 -0.978814 -0.928627 15 1 0 3.091954 -1.153136 -0.718496 16 1 0 3.082694 0.219635 0.526540 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6790854 2.1742033 1.8779982 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 221.3621156161 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= 9.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723301. 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) = -231.675096670 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0022 ********************************************************************** 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 -- -11.17884 -11.17084 -11.16672 -11.16488 -11.16043 Alpha occ. eigenvalues -- -11.15424 -1.10031 -1.03291 -0.96677 -0.87000 Alpha occ. eigenvalues -- -0.76605 -0.73921 -0.66760 -0.61970 -0.61121 Alpha occ. eigenvalues -- -0.58812 -0.55641 -0.52136 -0.49918 -0.47494 Alpha occ. eigenvalues -- -0.46744 -0.35938 -0.34292 Alpha virt. eigenvalues -- 0.16963 0.19204 0.28233 0.29255 0.30881 Alpha virt. eigenvalues -- 0.32217 0.33389 0.36652 0.37389 0.38662 Alpha virt. eigenvalues -- 0.39352 0.41456 0.43354 0.50307 0.51244 Alpha virt. eigenvalues -- 0.56924 0.59192 0.87829 0.90542 0.93931 Alpha virt. eigenvalues -- 0.96916 0.99329 1.00643 1.02426 1.05431 Alpha virt. eigenvalues -- 1.06356 1.08397 1.10198 1.11658 1.15789 Alpha virt. eigenvalues -- 1.18485 1.19448 1.32078 1.33733 1.34475 Alpha virt. eigenvalues -- 1.37190 1.38471 1.39636 1.42265 1.44066 Alpha virt. eigenvalues -- 1.45821 1.53240 1.56625 1.65571 1.68649 Alpha virt. eigenvalues -- 1.75507 1.82816 2.01404 2.06215 2.25907 Alpha virt. eigenvalues -- 2.54596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.444440 0.254753 0.387660 0.384755 -0.038675 -0.045667 2 C 0.254753 5.453830 -0.041410 -0.042323 0.395478 0.384804 3 H 0.387660 -0.041410 0.483816 -0.022929 -0.000969 -0.001582 4 H 0.384755 -0.042323 -0.022929 0.498253 -0.001807 0.003367 5 H -0.038675 0.395478 -0.000969 -0.001807 0.476695 -0.023027 6 H -0.045667 0.384804 -0.001582 0.003367 -0.023027 0.507014 7 C 0.271476 -0.081174 -0.043130 -0.046089 0.003764 -0.003345 8 C -0.086698 -0.016261 -0.000339 0.002863 0.000221 -0.001958 9 H -0.030359 0.001981 0.000631 -0.001650 -0.000026 -0.000020 10 H 0.002506 0.000147 -0.000061 -0.000041 -0.000001 0.000030 11 H -0.002394 -0.002967 0.000204 0.000042 0.000139 0.001291 12 C -0.090493 0.275078 0.003912 0.000158 -0.043655 -0.049710 13 C 0.002510 -0.085258 -0.000039 0.000115 0.000018 -0.001370 14 H -0.003959 -0.030402 0.000078 0.000344 0.001536 0.001053 15 H -0.000076 0.002648 0.000000 -0.000004 0.000059 -0.000063 16 H 0.000015 -0.001287 0.000000 0.000012 0.001540 0.000305 7 8 9 10 11 12 1 C 0.271476 -0.086698 -0.030359 0.002506 -0.002394 -0.090493 2 C -0.081174 -0.016261 0.001981 0.000147 -0.002967 0.275078 3 H -0.043130 -0.000339 0.000631 -0.000061 0.000204 0.003912 4 H -0.046089 0.002863 -0.001650 -0.000041 0.000042 0.000158 5 H 0.003764 0.000221 -0.000026 -0.000001 0.000139 -0.043655 6 H -0.003345 -0.001958 -0.000020 0.000030 0.001291 -0.049710 7 C 5.310649 0.530115 0.403109 -0.049270 -0.053325 -0.007439 8 C 0.530115 5.246404 -0.040138 0.394909 0.399760 -0.005358 9 H 0.403109 -0.040138 0.440613 -0.001496 0.001851 0.000017 10 H -0.049270 0.394909 -0.001496 0.457801 -0.018291 -0.000046 11 H -0.053325 0.399760 0.001851 -0.018291 0.456248 -0.000198 12 C -0.007439 -0.005358 0.000017 -0.000046 -0.000198 5.307765 13 C 0.000253 0.000189 0.000002 0.000001 0.000018 0.535285 14 H 0.003627 0.002169 -0.000099 0.000058 -0.000110 0.395350 15 H 0.000001 0.000001 0.000000 0.000000 0.000000 -0.051315 16 H -0.000005 -0.000005 0.000000 0.000000 -0.000003 -0.054493 13 14 15 16 1 C 0.002510 -0.003959 -0.000076 0.000015 2 C -0.085258 -0.030402 0.002648 -0.001287 3 H -0.000039 0.000078 0.000000 0.000000 4 H 0.000115 0.000344 -0.000004 0.000012 5 H 0.000018 0.001536 0.000059 0.001540 6 H -0.001370 0.001053 -0.000063 0.000305 7 C 0.000253 0.003627 0.000001 -0.000005 8 C 0.000189 0.002169 0.000001 -0.000005 9 H 0.000002 -0.000099 0.000000 0.000000 10 H 0.000001 0.000058 0.000000 0.000000 11 H 0.000018 -0.000110 0.000000 -0.000003 12 C 0.535285 0.395350 -0.051315 -0.054493 13 C 5.220818 -0.036997 0.394761 0.399923 14 H -0.036997 0.423514 -0.001199 0.001866 15 H 0.394761 -0.001199 0.466604 -0.019259 16 H 0.399923 0.001866 -0.019259 0.468546 Mulliken charges: 1 1 C -0.449795 2 C -0.467636 3 H 0.234157 4 H 0.224934 5 H 0.228709 6 H 0.228878 7 C -0.239216 8 C -0.425873 9 H 0.225583 10 H 0.213755 11 H 0.217735 12 C -0.214858 13 C -0.430228 14 H 0.243170 15 H 0.207841 16 H 0.202845 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009296 2 C -0.010049 7 C -0.013633 8 C 0.005617 12 C 0.028312 13 C -0.019543 Electronic spatial extent (au): = 708.9068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3259 Y= 0.3380 Z= -0.0369 Tot= 0.4709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7972 YY= -38.3389 ZZ= -38.5662 XY= 0.7124 XZ= 1.6602 YZ= 0.9657 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8965 YY= 0.5619 ZZ= 0.3346 XY= 0.7124 XZ= 1.6602 YZ= 0.9657 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0736 YYY= 1.1771 ZZZ= 0.1773 XYY= -2.4829 XXY= -2.5708 XXZ= -3.3743 XZZ= -2.5026 YZZ= -0.2301 YYZ= -0.1953 XYZ= 3.3274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -660.5497 YYYY= -209.9311 ZZZZ= -103.2301 XXXY= 3.4206 XXXZ= 16.9379 YYYX= 6.3634 YYYZ= 3.2251 ZZZX= 4.8900 ZZZY= -0.5328 XXYY= -137.1898 XXZZ= -128.7305 YYZZ= -51.8515 XXYZ= 10.2112 YYXZ= -3.7271 ZZXY= -1.2064 N-N= 2.213621156161D+02 E-N=-9.808733505934D+02 KE= 2.311578666199D+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 -0.010574307 -0.016790604 0.013266453 2 6 -0.023623791 0.008082844 0.014307266 3 1 0.010600663 0.005553708 0.001446667 4 1 -0.002830088 0.009678155 -0.001320050 5 1 0.002753994 0.001681278 -0.009067615 6 1 0.006322370 -0.004858510 -0.004854769 7 6 0.009966979 -0.048678903 -0.011448391 8 6 -0.000164787 0.051921443 0.008760589 9 1 0.000531882 0.003702836 0.000897461 10 1 0.000932648 -0.004982846 -0.000183835 11 1 -0.002249062 -0.006350628 0.007286175 12 6 -0.010240556 -0.004878321 -0.059882432 13 6 0.020228737 0.007581390 0.049412670 14 1 0.003569551 -0.000008108 0.001330890 15 1 -0.001971795 -0.000794258 -0.005172948 16 1 -0.003252439 -0.000859476 -0.004778131 ------------------------------------------------------------------- Cartesian Forces: Max 0.059882432 RMS 0.017103134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042940223 RMS 0.012070520 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.41776838D-02 EMin= 2.36823998D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.896 Iteration 1 RMS(Cart)= 0.24180373 RMS(Int)= 0.01265128 Iteration 2 RMS(Cart)= 0.01985613 RMS(Int)= 0.00071260 Iteration 3 RMS(Cart)= 0.00028038 RMS(Int)= 0.00069094 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00069094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01270 0.00000 0.03563 0.03563 2.94581 R2 2.02201 0.01140 0.00000 0.02512 0.02512 2.04713 R3 2.02201 0.00989 0.00000 0.02180 0.02180 2.04381 R4 2.91018 0.00417 0.00000 0.01169 0.01169 2.92187 R5 2.02201 0.00917 0.00000 0.02021 0.02021 2.04222 R6 2.02201 0.00699 0.00000 0.01541 0.01541 2.03741 R7 2.91018 -0.00829 0.00000 -0.02326 -0.02326 2.88692 R8 2.56096 -0.03988 0.00000 -0.06231 -0.06231 2.49865 R9 2.02201 0.00256 0.00000 0.00563 0.00563 2.02764 R10 2.02201 0.00192 0.00000 0.00423 0.00423 2.02624 R11 2.02201 -0.00306 0.00000 -0.00674 -0.00674 2.01527 R12 2.56096 -0.04222 0.00000 -0.06595 -0.06595 2.49500 R13 2.02201 -0.00066 0.00000 -0.00146 -0.00146 2.02054 R14 2.02201 0.00210 0.00000 0.00464 0.00464 2.02664 R15 2.02201 0.00244 0.00000 0.00539 0.00539 2.02739 A1 1.91063 -0.00796 0.00000 -0.01364 -0.01436 1.89628 A2 1.91063 -0.01330 0.00000 -0.04577 -0.04657 1.86406 A3 1.91063 0.04294 0.00000 0.16421 0.16344 2.07407 A4 1.91063 0.00385 0.00000 -0.02855 -0.03095 1.87969 A5 1.91063 -0.01475 0.00000 -0.04830 -0.05068 1.85995 A6 1.91063 -0.01078 0.00000 -0.02794 -0.02834 1.88230 A7 1.91063 -0.00433 0.00000 -0.02121 -0.02034 1.89030 A8 1.91063 -0.00261 0.00000 0.00933 0.00747 1.91811 A9 1.91063 0.01774 0.00000 0.07121 0.07034 1.98098 A10 1.91063 -0.00036 0.00000 -0.02990 -0.03004 1.88060 A11 1.91063 -0.00807 0.00000 -0.04292 -0.04238 1.86825 A12 1.91063 -0.00237 0.00000 0.01348 0.01147 1.92211 A13 2.09440 0.03762 0.00000 0.13259 0.13232 2.22671 A14 2.09440 -0.02159 0.00000 -0.07912 -0.07939 2.01500 A15 2.09440 -0.01603 0.00000 -0.05347 -0.05375 2.04065 A16 2.09440 -0.00012 0.00000 -0.00053 -0.00054 2.09385 A17 2.09440 0.00960 0.00000 0.04430 0.04429 2.13869 A18 2.09440 -0.00949 0.00000 -0.04377 -0.04379 2.05061 A19 2.09440 0.01274 0.00000 0.04490 0.04490 2.13930 A20 2.09440 -0.01009 0.00000 -0.03964 -0.03964 2.05476 A21 2.09440 -0.00264 0.00000 -0.00526 -0.00526 2.08913 A22 2.09440 0.00341 0.00000 0.01572 0.01572 2.11011 A23 2.09440 0.00366 0.00000 0.01690 0.01690 2.11130 A24 2.09440 -0.00707 0.00000 -0.03262 -0.03262 2.06178 D1 -1.04720 0.00588 0.00000 0.06632 0.06663 -0.98056 D2 1.04720 0.00119 0.00000 0.02243 0.02246 1.06966 D3 3.14159 0.00755 0.00000 0.08826 0.08901 -3.05258 D4 1.04720 -0.00242 0.00000 -0.00504 -0.00463 1.04257 D5 3.14159 -0.00711 0.00000 -0.04893 -0.04881 3.09279 D6 -1.04720 -0.00075 0.00000 0.01691 0.01775 -1.02945 D7 3.14159 0.00252 0.00000 0.03327 0.03241 -3.10919 D8 -1.04720 -0.00217 0.00000 -0.01062 -0.01177 -1.05897 D9 1.04720 0.00419 0.00000 0.05522 0.05479 1.10198 D10 0.52360 0.00380 0.00000 0.06230 0.06138 0.58498 D11 -2.61799 0.00144 0.00000 0.01674 0.01605 -2.60194 D12 -1.57080 -0.00372 0.00000 0.00804 0.00904 -1.56176 D13 1.57080 -0.00607 0.00000 -0.03753 -0.03629 1.53451 D14 2.61799 0.00720 0.00000 0.08969 0.08926 2.70725 D15 -0.52360 0.00484 0.00000 0.04413 0.04393 -0.47966 D16 2.61799 -0.00228 0.00000 -0.03414 -0.03487 2.58313 D17 -0.52360 -0.00230 0.00000 -0.03466 -0.03538 -0.55898 D18 0.52360 -0.00289 0.00000 -0.02548 -0.02512 0.49848 D19 -2.61799 -0.00292 0.00000 -0.02601 -0.02563 -2.64363 D20 -1.57080 0.00394 0.00000 0.02916 0.02951 -1.54129 D21 1.57080 0.00391 0.00000 0.02864 0.02899 1.59979 D22 -3.14159 -0.00184 0.00000 -0.03248 -0.03265 3.10895 D23 0.00000 -0.00120 0.00000 -0.02310 -0.02327 -0.02328 D24 0.00000 0.00052 0.00000 0.01308 0.01325 0.01325 D25 3.14159 0.00116 0.00000 0.02246 0.02263 -3.11897 D26 -3.14159 -0.00009 0.00000 -0.00142 -0.00143 3.14017 D27 0.00000 -0.00004 0.00000 -0.00071 -0.00071 -0.00071 D28 0.00000 -0.00007 0.00000 -0.00090 -0.00090 -0.00090 D29 3.14159 -0.00002 0.00000 -0.00019 -0.00019 3.14141 Item Value Threshold Converged? Maximum Force 0.042940 0.000450 NO RMS Force 0.012071 0.000300 NO Maximum Displacement 0.850146 0.001800 NO RMS Displacement 0.243018 0.001200 NO Predicted change in Energy=-1.917868D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616336 1.650206 0.024478 2 6 0 -0.999557 0.876147 -1.273213 3 1 0 0.441124 1.882765 -0.010409 4 1 0 -1.159502 2.585204 0.002735 5 1 0 -0.717246 1.479477 -2.124211 6 1 0 -0.445696 -0.047315 -1.326763 7 6 0 -0.876052 0.983042 1.394926 8 6 0 -0.809513 -0.303934 1.690825 9 1 0 -1.097636 1.655963 2.200760 10 1 0 -0.985975 -0.632187 2.696213 11 1 0 -0.575564 -1.048283 0.963848 12 6 0 -2.496766 0.599172 -1.397666 13 6 0 -3.115240 0.545398 -2.562908 14 1 0 -3.050725 0.444614 -0.496287 15 1 0 -4.167802 0.347645 -2.619160 16 1 0 -2.579421 0.697535 -3.479837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558854 0.000000 3 H 1.083293 2.164143 0.000000 4 H 1.081538 2.138808 1.748027 0.000000 5 H 2.157822 1.080696 2.443895 2.437646 0.000000 6 H 2.176361 1.078152 2.498889 3.034343 1.743776 7 C 1.546185 2.673135 2.125894 2.141370 3.557527 8 C 2.575401 3.195971 3.039728 3.364411 4.212311 9 H 2.228875 3.561772 2.703422 2.387181 4.345252 10 H 3.533286 4.246363 3.960732 4.199588 5.269518 11 H 2.857607 2.981215 3.251750 3.803544 3.993213 12 C 2.581314 1.527690 3.493321 2.773755 2.114117 13 C 3.762935 2.499764 4.577283 3.816836 2.610618 14 H 2.766025 2.235425 3.807541 2.899633 3.027573 15 H 4.615018 3.482623 5.514016 4.575027 3.665017 16 H 4.128136 2.719754 4.750305 4.208060 2.432458 6 7 8 9 10 6 H 0.000000 7 C 2.941842 0.000000 8 C 3.050255 1.322229 0.000000 9 H 3.971095 1.072981 2.045542 0.000000 10 H 4.101013 2.077112 1.072237 2.343836 0.000000 11 H 2.503138 2.098190 1.066435 3.019181 1.828294 12 C 2.151711 3.251560 3.633346 4.002879 4.534157 13 C 3.000971 4.568364 4.912431 5.291182 5.794723 14 H 2.778104 2.931859 3.219754 3.543442 3.951550 15 H 3.959843 5.229937 5.502602 5.862528 6.271943 16 H 3.121428 5.171683 5.556192 5.948399 6.515430 11 12 13 14 15 11 H 0.000000 12 C 3.461485 0.000000 13 C 4.629015 1.320299 0.000000 14 H 3.238388 1.069226 2.070082 0.000000 15 H 5.262198 2.085108 1.072454 2.400802 0.000000 16 H 5.177805 2.086131 1.072850 3.031117 1.840147 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720541 1.088329 -0.195005 2 6 0 0.579731 0.655830 0.548140 3 1 0 -1.179633 1.901111 0.354671 4 1 0 -0.416405 1.473652 -1.158723 5 1 0 1.216641 1.522892 0.650381 6 1 0 0.337340 0.307336 1.539205 7 6 0 -1.828246 0.036263 -0.433406 8 6 0 -2.161205 -0.975769 0.349679 9 1 0 -2.413521 0.176125 -1.321764 10 1 0 -2.975357 -1.618261 0.077553 11 1 0 -1.653552 -1.184741 1.263956 12 6 0 1.384725 -0.405328 -0.200034 13 6 0 2.701566 -0.475412 -0.135179 14 1 0 0.845297 -1.111572 -0.794578 15 1 0 3.239840 -1.232755 -0.670765 16 1 0 3.263163 0.222744 0.454900 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4197796 1.8229737 1.6278605 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0263607364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 1\gauche hexadiene\Gauche 5\Gauche5_OPT_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999475 -0.001761 0.008078 0.031340 Ang= -3.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 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=4722975. 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) = -231.684989473 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005363232 -0.004547557 0.006529436 2 6 -0.009093006 -0.000606386 0.011835554 3 1 0.001875966 0.002754185 -0.002010196 4 1 0.000882414 0.003156542 0.001591599 5 1 0.004972224 0.001029385 -0.000712468 6 1 0.002016329 -0.004943260 0.000610640 7 6 -0.000340368 -0.007820973 -0.011204040 8 6 -0.000743507 0.012685938 -0.003432040 9 1 -0.000603369 0.005177717 -0.001196252 10 1 0.000636416 -0.002826181 0.000029220 11 1 -0.000045416 -0.004826803 -0.003103799 12 6 0.005480921 0.001706344 -0.007379247 13 6 0.002286959 0.000620423 0.009476809 14 1 0.000509923 -0.001443755 0.004802569 15 1 -0.000223797 -0.000317481 -0.003031288 16 1 -0.002248457 0.000201862 -0.002806497 ------------------------------------------------------------------- Cartesian Forces: Max 0.012685938 RMS 0.004697863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019028648 RMS 0.004604702 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.89D-03 DEPred=-1.92D-02 R= 5.16D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 5.0454D-01 1.0916D+00 Trust test= 5.16D-01 RLast= 3.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00243 0.01237 0.01248 Eigenvalues --- 0.02679 0.02681 0.02681 0.02683 0.03370 Eigenvalues --- 0.03957 0.05274 0.05438 0.09382 0.10164 Eigenvalues --- 0.12862 0.13426 0.15261 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.21237 0.22005 Eigenvalues --- 0.22030 0.26191 0.28328 0.28519 0.35922 Eigenvalues --- 0.36499 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40187 Eigenvalues --- 0.52123 0.54108 RFO step: Lambda=-4.28270190D-03 EMin= 2.36375895D-03 Quartic linear search produced a step of -0.22442. Iteration 1 RMS(Cart)= 0.14007257 RMS(Int)= 0.00484634 Iteration 2 RMS(Cart)= 0.00748597 RMS(Int)= 0.00018007 Iteration 3 RMS(Cart)= 0.00002641 RMS(Int)= 0.00017904 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94581 -0.00970 -0.00800 -0.01244 -0.02043 2.92537 R2 2.04713 0.00249 -0.00564 0.01502 0.00938 2.05651 R3 2.04381 0.00225 -0.00489 0.01323 0.00834 2.05215 R4 2.92187 -0.01760 -0.00262 -0.04282 -0.04544 2.87642 R5 2.04222 0.00243 -0.00454 0.01298 0.00844 2.05066 R6 2.03741 0.00524 -0.00346 0.01688 0.01342 2.05083 R7 2.88692 -0.00592 0.00522 -0.02477 -0.01955 2.86736 R8 2.49865 -0.00636 0.01398 -0.03433 -0.02035 2.47830 R9 2.02764 0.00247 -0.00126 0.00732 0.00606 2.03370 R10 2.02624 0.00079 -0.00095 0.00329 0.00234 2.02858 R11 2.01527 0.00547 0.00151 0.00865 0.01016 2.02543 R12 2.49500 -0.00315 0.01480 -0.03121 -0.01641 2.47860 R13 2.02054 0.00399 0.00033 0.00767 0.00800 2.02854 R14 2.02664 0.00044 -0.00104 0.00273 0.00169 2.02833 R15 2.02739 0.00130 -0.00121 0.00481 0.00360 2.03099 A1 1.89628 0.00329 0.00322 -0.00584 -0.00262 1.89366 A2 1.86406 0.00795 0.01045 0.01786 0.02861 1.89267 A3 2.07407 -0.01903 -0.03668 -0.01053 -0.04704 2.02703 A4 1.87969 -0.00361 0.00695 -0.00726 0.00007 1.87975 A5 1.85995 0.00779 0.01137 0.00430 0.01582 1.87577 A6 1.88230 0.00432 0.00636 0.00107 0.00783 1.89013 A7 1.89030 -0.00120 0.00456 -0.01065 -0.00625 1.88405 A8 1.91811 0.00209 -0.00168 -0.00419 -0.00567 1.91243 A9 1.98098 -0.00536 -0.01579 0.00456 -0.01116 1.96981 A10 1.88060 -0.00094 0.00674 -0.00526 0.00154 1.88213 A11 1.86825 0.00523 0.00951 0.02592 0.03537 1.90362 A12 1.92211 0.00040 -0.00257 -0.01016 -0.01246 1.90965 A13 2.22671 -0.00733 -0.02969 0.02370 -0.00630 2.22041 A14 2.01500 -0.00115 0.01782 -0.03842 -0.02091 1.99410 A15 2.04065 0.00849 0.01206 0.01626 0.02801 2.06866 A16 2.09385 0.00290 0.00012 0.01356 0.01363 2.10748 A17 2.13869 -0.00018 -0.00994 0.01444 0.00445 2.14314 A18 2.05061 -0.00271 0.00983 -0.02786 -0.01809 2.03252 A19 2.13930 0.00528 -0.01008 0.03480 0.02470 2.16400 A20 2.05476 -0.00548 0.00890 -0.03676 -0.02789 2.02687 A21 2.08913 0.00020 0.00118 0.00195 0.00311 2.09224 A22 2.11011 0.00180 -0.00353 0.01392 0.01040 2.12051 A23 2.11130 0.00247 -0.00379 0.01752 0.01373 2.12503 A24 2.06178 -0.00427 0.00732 -0.03144 -0.02412 2.03765 D1 -0.98056 0.00032 -0.01495 -0.02433 -0.03928 -1.01984 D2 1.06966 -0.00034 -0.00504 -0.03918 -0.04416 1.02550 D3 -3.05258 -0.00212 -0.01998 -0.05239 -0.07241 -3.12499 D4 1.04257 0.00190 0.00104 -0.02640 -0.02534 1.01723 D5 3.09279 0.00124 0.01095 -0.04125 -0.03022 3.06257 D6 -1.02945 -0.00054 -0.00398 -0.05446 -0.05847 -1.08792 D7 -3.10919 0.00099 -0.00727 -0.01737 -0.02467 -3.13386 D8 -1.05897 0.00033 0.00264 -0.03221 -0.02955 -1.08852 D9 1.10198 -0.00144 -0.01230 -0.04542 -0.05781 1.04418 D10 0.58498 -0.00198 -0.01377 -0.15594 -0.16935 0.41563 D11 -2.60194 -0.00142 -0.00360 -0.11360 -0.11740 -2.71934 D12 -1.56176 0.00053 -0.00203 -0.14424 -0.14615 -1.70791 D13 1.53451 0.00109 0.00814 -0.10190 -0.09420 1.44031 D14 2.70725 -0.00126 -0.02003 -0.13851 -0.15819 2.54907 D15 -0.47966 -0.00070 -0.00986 -0.09617 -0.10624 -0.58590 D16 2.58313 -0.00073 0.00782 -0.06048 -0.05260 2.53052 D17 -0.55898 -0.00102 0.00794 -0.07347 -0.06539 -0.62438 D18 0.49848 0.00044 0.00564 -0.06740 -0.06189 0.43659 D19 -2.64363 0.00016 0.00575 -0.08039 -0.07468 -2.71831 D20 -1.54129 -0.00160 -0.00662 -0.07044 -0.07711 -1.61840 D21 1.59979 -0.00189 -0.00651 -0.08343 -0.08990 1.50989 D22 3.10895 -0.00013 0.00733 0.01362 0.02135 3.13030 D23 -0.02328 -0.00084 0.00522 -0.00445 0.00118 -0.02210 D24 0.01325 -0.00047 -0.00297 -0.02804 -0.03142 -0.01817 D25 -3.11897 -0.00118 -0.00508 -0.04611 -0.05160 3.11262 D26 3.14017 -0.00052 0.00032 -0.01598 -0.01573 3.12444 D27 -0.00071 -0.00055 0.00016 -0.01678 -0.01669 -0.01740 D28 -0.00090 -0.00023 0.00020 -0.00274 -0.00247 -0.00337 D29 3.14141 -0.00026 0.00004 -0.00354 -0.00343 3.13797 Item Value Threshold Converged? Maximum Force 0.019029 0.000450 NO RMS Force 0.004605 0.000300 NO Maximum Displacement 0.540760 0.001800 NO RMS Displacement 0.142855 0.001200 NO Predicted change in Energy=-2.389258D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585182 1.702055 0.019043 2 6 0 -0.940867 0.902689 -1.258037 3 1 0 0.477193 1.936735 -0.005196 4 1 0 -1.131178 2.640572 0.000088 5 1 0 -0.678587 1.511259 -2.117357 6 1 0 -0.344617 -0.003225 -1.297797 7 6 0 -0.870263 1.010060 1.344478 8 6 0 -0.963825 -0.279863 1.561903 9 1 0 -1.011115 1.682425 2.172889 10 1 0 -1.159734 -0.657552 2.547459 11 1 0 -0.861722 -1.008784 0.782779 12 6 0 -2.412547 0.541745 -1.336812 13 6 0 -3.096282 0.491250 -2.454978 14 1 0 -2.892287 0.307103 -0.405627 15 1 0 -4.133609 0.215743 -2.466009 16 1 0 -2.647286 0.723239 -3.403495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548041 0.000000 3 H 1.088257 2.156329 0.000000 4 H 1.085949 2.153911 1.755640 0.000000 5 H 2.146936 1.085163 2.445011 2.442081 0.000000 6 H 2.167930 1.085254 2.471768 3.048417 1.754103 7 C 1.522138 2.605686 2.120373 2.129326 3.503176 8 C 2.540037 3.057943 3.073376 3.316054 4.102003 9 H 2.195645 3.519116 2.650243 2.377715 4.306516 10 H 3.505816 4.118745 3.990727 4.167438 5.166794 11 H 2.829915 2.797307 3.330117 3.742060 3.846420 12 C 2.554198 1.517343 3.474161 2.798979 2.134438 13 C 3.727258 2.499553 4.567339 3.809011 2.645686 14 H 2.729280 2.211191 3.764232 2.951472 3.046388 15 H 4.579950 3.482053 5.502445 4.579958 3.706359 16 H 4.113894 2.747191 4.773194 4.190361 2.480102 6 7 8 9 10 6 H 0.000000 7 C 2.878310 0.000000 8 C 2.939019 1.311461 0.000000 9 H 3.915521 1.076187 2.055752 0.000000 10 H 3.984791 2.076509 1.073476 2.374423 0.000000 11 H 2.367983 2.095546 1.071814 3.032710 1.823807 12 C 2.138889 3.128462 3.343109 3.947552 4.253870 13 C 3.025761 4.433982 4.612734 5.213826 5.485831 14 H 2.717148 2.765068 2.816855 3.475495 3.557109 15 H 3.971035 5.079387 5.149487 5.781046 5.894187 16 H 3.203747 5.077729 5.338111 5.890090 6.287548 11 12 13 14 15 11 H 0.000000 12 C 3.049895 0.000000 13 C 4.210277 1.311617 0.000000 14 H 2.695749 1.073458 2.067695 0.000000 15 H 4.770674 2.084086 1.073347 2.407155 0.000000 16 H 4.869603 2.087876 1.074756 3.036512 1.829095 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761564 1.121261 -0.201809 2 6 0 0.534046 0.720613 0.544720 3 1 0 -1.242711 1.926759 0.349528 4 1 0 -0.489258 1.507129 -1.179685 5 1 0 1.165967 1.600118 0.613452 6 1 0 0.289666 0.407096 1.554552 7 6 0 -1.793315 0.018701 -0.393526 8 6 0 -1.937499 -1.066974 0.327897 9 1 0 -2.458581 0.175492 -1.224800 10 1 0 -2.712617 -1.775316 0.104747 11 1 0 -1.297224 -1.304255 1.154050 12 6 0 1.299679 -0.386413 -0.155730 13 6 0 2.608336 -0.471139 -0.179720 14 1 0 0.706220 -1.137259 -0.641886 15 1 0 3.108837 -1.281244 -0.675000 16 1 0 3.231604 0.265189 0.294052 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9998262 2.0118529 1.7347496 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 219.1861311541 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= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 1\gauche hexadiene\Gauche 5\Gauche5_OPT_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.001866 -0.006988 -0.012734 Ang= 1.68 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=4723119. 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) = -231.687713125 A.U. after 13 cycles NFock= 13 Conv=0.23D-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 -0.000852412 -0.002444308 0.001612956 2 6 -0.002460490 -0.000055922 0.003805767 3 1 -0.001174105 0.002624781 -0.000780917 4 1 0.001437951 -0.000070339 -0.000126999 5 1 0.001289230 -0.002286968 -0.000413318 6 1 0.000913468 0.000004385 0.000249247 7 6 -0.002388309 0.007783200 -0.003625561 8 6 -0.000367728 -0.005318354 0.001371185 9 1 0.002092942 0.000394891 0.000544557 10 1 0.000342840 -0.001198929 -0.000321998 11 1 0.000633019 -0.001078144 -0.000438903 12 6 0.004375773 0.001609882 0.003853041 13 6 -0.003213562 0.000637438 -0.004265714 14 1 0.000439464 -0.000613682 0.000281247 15 1 -0.000106714 0.000114861 -0.001012625 16 1 -0.000961368 -0.000102791 -0.000731964 ------------------------------------------------------------------- Cartesian Forces: Max 0.007783200 RMS 0.002214670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007528483 RMS 0.001593148 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 1 2 3 DE= -2.72D-03 DEPred=-2.39D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 8.4853D-01 1.2581D+00 Trust test= 1.14D+00 RLast= 4.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00238 0.00285 0.01257 0.01332 Eigenvalues --- 0.02678 0.02681 0.02682 0.02733 0.03584 Eigenvalues --- 0.04035 0.05294 0.05469 0.09249 0.09762 Eigenvalues --- 0.12921 0.13323 0.15097 0.15999 0.16000 Eigenvalues --- 0.16000 0.16053 0.16172 0.21411 0.22011 Eigenvalues --- 0.22323 0.26029 0.28163 0.28520 0.30942 Eigenvalues --- 0.36902 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37328 0.37417 Eigenvalues --- 0.53961 0.60661 RFO step: Lambda=-2.45338833D-03 EMin= 2.10749617D-03 Quartic linear search produced a step of -0.00416. Iteration 1 RMS(Cart)= 0.11544094 RMS(Int)= 0.00380582 Iteration 2 RMS(Cart)= 0.00756349 RMS(Int)= 0.00016796 Iteration 3 RMS(Cart)= 0.00002654 RMS(Int)= 0.00016709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92537 -0.00116 0.00008 -0.00965 -0.00957 2.91581 R2 2.05651 -0.00056 -0.00004 0.00151 0.00147 2.05798 R3 2.05215 -0.00078 -0.00003 0.00063 0.00060 2.05274 R4 2.87642 -0.00247 0.00019 -0.02156 -0.02137 2.85506 R5 2.05066 -0.00064 -0.00004 0.00100 0.00097 2.05163 R6 2.05083 0.00049 -0.00006 0.00531 0.00525 2.05609 R7 2.86736 -0.00081 0.00008 -0.00863 -0.00855 2.85881 R8 2.47830 0.00753 0.00008 0.00680 0.00688 2.48519 R9 2.03370 0.00039 -0.00003 0.00282 0.00280 2.03649 R10 2.02858 0.00006 -0.00001 0.00088 0.00087 2.02945 R11 2.02543 0.00111 -0.00004 0.00579 0.00575 2.03119 R12 2.47860 0.00733 0.00007 0.00762 0.00769 2.48628 R13 2.02854 0.00018 -0.00003 0.00283 0.00280 2.03134 R14 2.02833 0.00008 -0.00001 0.00074 0.00073 2.02906 R15 2.03099 0.00022 -0.00001 0.00166 0.00165 2.03264 A1 1.89366 0.00067 0.00001 -0.00132 -0.00132 1.89234 A2 1.89267 0.00082 -0.00012 0.01533 0.01529 1.90796 A3 2.02703 -0.00241 0.00020 -0.01916 -0.01894 2.00809 A4 1.87975 -0.00148 0.00000 -0.01989 -0.01989 1.85986 A5 1.87577 0.00084 -0.00007 0.00678 0.00664 1.88241 A6 1.89013 0.00154 -0.00003 0.01720 0.01723 1.90736 A7 1.88405 0.00053 0.00003 -0.00159 -0.00158 1.88247 A8 1.91243 -0.00063 0.00002 -0.00100 -0.00103 1.91141 A9 1.96981 0.00052 0.00005 0.00289 0.00292 1.97273 A10 1.88213 -0.00075 -0.00001 -0.01471 -0.01472 1.86741 A11 1.90362 -0.00081 -0.00015 0.00183 0.00169 1.90532 A12 1.90965 0.00107 0.00005 0.01147 0.01151 1.92116 A13 2.22041 -0.00237 0.00003 -0.01077 -0.01146 2.20895 A14 1.99410 0.00090 0.00009 -0.00353 -0.00415 1.98994 A15 2.06866 0.00148 -0.00012 0.01469 0.01384 2.08250 A16 2.10748 0.00141 -0.00006 0.01227 0.01215 2.11963 A17 2.14314 -0.00029 -0.00002 0.00018 0.00010 2.14324 A18 2.03252 -0.00111 0.00008 -0.01226 -0.01224 2.02028 A19 2.16400 0.00094 -0.00010 0.01172 0.01161 2.17561 A20 2.02687 -0.00089 0.00012 -0.01307 -0.01297 2.01390 A21 2.09224 -0.00004 -0.00001 0.00145 0.00143 2.09367 A22 2.12051 0.00057 -0.00004 0.00659 0.00655 2.12706 A23 2.12503 0.00092 -0.00006 0.00960 0.00955 2.13457 A24 2.03765 -0.00150 0.00010 -0.01620 -0.01610 2.02155 D1 -1.01984 0.00132 0.00016 0.17027 0.17045 -0.84939 D2 1.02550 0.00037 0.00018 0.15127 0.15149 1.17699 D3 -3.12499 0.00164 0.00030 0.16725 0.16758 -2.95741 D4 1.01723 0.00037 0.00011 0.15429 0.15439 1.17161 D5 3.06257 -0.00058 0.00013 0.13528 0.13542 -3.08520 D6 -1.08792 0.00069 0.00024 0.15127 0.15151 -0.93641 D7 -3.13386 0.00135 0.00010 0.17559 0.17565 -2.95821 D8 -1.08852 0.00041 0.00012 0.15658 0.15669 -0.93183 D9 1.04418 0.00168 0.00024 0.17257 0.17278 1.21696 D10 0.41563 0.00024 0.00070 -0.01582 -0.01526 0.40036 D11 -2.71934 -0.00103 0.00049 -0.08769 -0.08704 -2.80639 D12 -1.70791 0.00034 0.00061 -0.00644 -0.00597 -1.71387 D13 1.44031 -0.00093 0.00039 -0.07831 -0.07775 1.36256 D14 2.54907 0.00085 0.00066 0.00451 0.00498 2.55405 D15 -0.58590 -0.00042 0.00044 -0.06737 -0.06680 -0.65270 D16 2.53052 -0.00062 0.00022 -0.13531 -0.13510 2.39542 D17 -0.62438 -0.00044 0.00027 -0.12699 -0.12675 -0.75113 D18 0.43659 -0.00107 0.00026 -0.13642 -0.13616 0.30044 D19 -2.71831 -0.00089 0.00031 -0.12810 -0.12781 -2.84611 D20 -1.61840 -0.00031 0.00032 -0.12634 -0.12598 -1.74438 D21 1.50989 -0.00012 0.00037 -0.11802 -0.11764 1.39225 D22 3.13030 -0.00095 -0.00009 -0.04864 -0.04893 3.08136 D23 -0.02210 -0.00015 0.00000 -0.02782 -0.02803 -0.05013 D24 -0.01817 0.00037 0.00013 0.02588 0.02621 0.00804 D25 3.11262 0.00117 0.00021 0.04669 0.04711 -3.12345 D26 3.12444 0.00011 0.00007 0.00228 0.00236 3.12681 D27 -0.01740 0.00004 0.00007 -0.00037 -0.00029 -0.01768 D28 -0.00337 -0.00007 0.00001 -0.00623 -0.00624 -0.00961 D29 3.13797 -0.00015 0.00001 -0.00889 -0.00889 3.12908 Item Value Threshold Converged? Maximum Force 0.007528 0.000450 NO RMS Force 0.001593 0.000300 NO Maximum Displacement 0.352782 0.001800 NO RMS Displacement 0.116359 0.001200 NO Predicted change in Energy=-1.663820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658310 1.695316 0.021696 2 6 0 -0.973442 0.818384 -1.208126 3 1 0 0.383714 2.006620 -0.035492 4 1 0 -1.255123 2.601938 -0.020991 5 1 0 -0.610316 1.338089 -2.089452 6 1 0 -0.420374 -0.116084 -1.139540 7 6 0 -0.868041 1.022372 1.358023 8 6 0 -0.869438 -0.271780 1.591828 9 1 0 -0.965620 1.707903 2.183790 10 1 0 -0.973050 -0.661158 2.587313 11 1 0 -0.759408 -1.004275 0.812942 12 6 0 -2.450819 0.536610 -1.371150 13 6 0 -3.097483 0.573225 -2.516362 14 1 0 -2.975227 0.288222 -0.466278 15 1 0 -4.146077 0.351959 -2.582668 16 1 0 -2.612894 0.828109 -3.442203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542978 0.000000 3 H 1.089035 2.151477 0.000000 4 H 1.086265 2.160948 1.743674 0.000000 5 H 2.141695 1.085674 2.377769 2.508310 0.000000 6 H 2.164775 1.088034 2.524154 3.055421 1.747291 7 C 1.510831 2.576402 2.116015 2.132262 3.471481 8 C 2.525739 3.006496 3.067519 3.317860 4.026244 9 H 2.183861 3.506623 2.614412 2.396700 4.303905 10 H 3.497773 4.073623 3.979567 4.186957 5.099087 11 H 2.814974 2.729947 3.330474 3.734427 3.732664 12 C 2.548668 1.512817 3.461141 2.741933 2.132083 13 C 3.694644 2.506618 4.508667 3.706325 2.636906 14 H 2.754294 2.199671 3.797493 2.917245 3.054459 15 H 4.555418 3.488915 5.453900 4.470146 3.703690 16 H 4.070754 2.771100 4.687668 4.085914 2.469886 6 7 8 9 10 6 H 0.000000 7 C 2.781063 0.000000 8 C 2.772413 1.315104 0.000000 9 H 3.829980 1.077667 2.068530 0.000000 10 H 3.806834 2.087212 1.073937 2.403193 0.000000 11 H 2.171638 2.101479 1.074857 3.045925 1.819825 12 C 2.145311 3.192106 3.454490 4.026828 4.391796 13 C 3.088317 4.492551 4.749257 5.284295 5.664310 14 H 2.672830 2.882236 2.997290 3.616196 3.772857 15 H 4.022754 5.169529 5.343391 5.888380 6.150057 16 H 3.316761 5.111206 5.439748 5.927845 6.423555 11 12 13 14 15 11 H 0.000000 12 C 3.163140 0.000000 13 C 4.363412 1.315685 0.000000 14 H 2.866497 1.074939 2.073408 0.000000 15 H 4.983881 2.091834 1.073733 2.419517 0.000000 16 H 4.989920 2.097737 1.075627 3.046127 1.821035 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717525 1.094300 -0.194613 2 6 0 0.500208 0.588499 0.606681 3 1 0 -1.159712 1.931671 0.343232 4 1 0 -0.381541 1.483591 -1.151451 5 1 0 1.109266 1.449179 0.865460 6 1 0 0.161915 0.145757 1.541216 7 6 0 -1.801908 0.068152 -0.426444 8 6 0 -2.026291 -1.010448 0.291729 9 1 0 -2.470584 0.311848 -1.235672 10 1 0 -2.857503 -1.658285 0.085011 11 1 0 -1.405461 -1.297396 1.120915 12 6 0 1.344054 -0.403889 -0.162544 13 6 0 2.659451 -0.404500 -0.190036 14 1 0 0.795362 -1.148911 -0.709695 15 1 0 3.214652 -1.139685 -0.741543 16 1 0 3.245664 0.329545 0.333897 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4772133 1.9275329 1.7133861 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 218.9222139627 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= 9.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 1\gauche hexadiene\Gauche 5\Gauche5_OPT_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999635 -0.025755 0.006589 0.004780 Ang= -3.10 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=4723189. 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) = -231.688758046 A.U. after 11 cycles NFock= 11 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 -0.000103266 -0.000142602 -0.002095494 2 6 0.001741223 0.001972488 -0.004184815 3 1 -0.000796164 0.000602341 0.000377843 4 1 -0.000268537 -0.001223155 -0.000636369 5 1 -0.000198128 -0.001939636 -0.000750757 6 1 -0.001169455 0.001791230 0.000055584 7 6 0.002336062 0.003012342 0.002934989 8 6 -0.000439361 -0.003494844 0.000618203 9 1 -0.000672473 -0.001894196 0.000553561 10 1 -0.000596944 0.000562513 -0.000271332 11 1 -0.000570158 0.001095344 0.001236231 12 6 0.001172866 -0.000147611 0.002451291 13 6 -0.000758099 0.001099600 -0.001535160 14 1 -0.000289912 -0.001115679 -0.000185522 15 1 0.000059391 0.000159387 0.000682634 16 1 0.000552954 -0.000337521 0.000749110 ------------------------------------------------------------------- Cartesian Forces: Max 0.004184815 RMS 0.001438901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004798121 RMS 0.001222434 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= -1.04D-03 DEPred=-1.66D-03 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 5.98D-01 DXNew= 1.4270D+00 1.7945D+00 Trust test= 6.28D-01 RLast= 5.98D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00232 0.00437 0.01266 0.01602 Eigenvalues --- 0.02681 0.02681 0.02704 0.02775 0.03719 Eigenvalues --- 0.04292 0.05236 0.05341 0.09311 0.09628 Eigenvalues --- 0.12883 0.13187 0.15409 0.15999 0.16000 Eigenvalues --- 0.16006 0.16085 0.16261 0.21644 0.22111 Eigenvalues --- 0.23252 0.25999 0.28169 0.28673 0.33038 Eigenvalues --- 0.37134 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37328 0.37984 Eigenvalues --- 0.54078 0.56458 RFO step: Lambda=-1.08703091D-03 EMin= 1.78351029D-03 Quartic linear search produced a step of -0.13812. Iteration 1 RMS(Cart)= 0.09261503 RMS(Int)= 0.00471238 Iteration 2 RMS(Cart)= 0.00695748 RMS(Int)= 0.00003500 Iteration 3 RMS(Cart)= 0.00002352 RMS(Int)= 0.00003128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91581 0.00110 0.00132 0.00106 0.00238 2.91818 R2 2.05798 -0.00061 -0.00020 -0.00079 -0.00099 2.05698 R3 2.05274 -0.00085 -0.00008 -0.00168 -0.00176 2.05098 R4 2.85506 0.00480 0.00295 0.00731 0.01026 2.86532 R5 2.05163 -0.00039 -0.00013 -0.00058 -0.00071 2.05091 R6 2.05609 -0.00213 -0.00073 -0.00282 -0.00354 2.05254 R7 2.85881 -0.00089 0.00118 -0.00532 -0.00414 2.85467 R8 2.48519 0.00209 -0.00095 0.00636 0.00541 2.49059 R9 2.03649 -0.00072 -0.00039 -0.00060 -0.00099 2.03551 R10 2.02945 -0.00040 -0.00012 -0.00053 -0.00065 2.02879 R11 2.03119 -0.00170 -0.00079 -0.00192 -0.00272 2.02847 R12 2.48628 0.00019 -0.00106 0.00356 0.00250 2.48878 R13 2.03134 0.00024 -0.00039 0.00113 0.00074 2.03208 R14 2.02906 -0.00013 -0.00010 0.00002 -0.00008 2.02898 R15 2.03264 -0.00048 -0.00023 -0.00042 -0.00065 2.03199 A1 1.89234 -0.00038 0.00018 0.00467 0.00472 1.89705 A2 1.90796 -0.00176 -0.00211 -0.00943 -0.01152 1.89645 A3 2.00809 0.00340 0.00262 0.01186 0.01441 2.02250 A4 1.85986 0.00045 0.00275 -0.01189 -0.00914 1.85072 A5 1.88241 -0.00079 -0.00092 0.00528 0.00423 1.88664 A6 1.90736 -0.00108 -0.00238 -0.00204 -0.00437 1.90298 A7 1.88247 0.00218 0.00022 0.01546 0.01569 1.89816 A8 1.91141 0.00087 0.00014 -0.00046 -0.00034 1.91107 A9 1.97273 -0.00327 -0.00040 -0.00805 -0.00845 1.96428 A10 1.86741 -0.00087 0.00203 -0.01037 -0.00835 1.85906 A11 1.90532 0.00061 -0.00023 0.00196 0.00175 1.90707 A12 1.92116 0.00062 -0.00159 0.00153 -0.00008 1.92108 A13 2.20895 0.00197 0.00158 0.00574 0.00732 2.21627 A14 1.98994 0.00093 0.00057 0.00425 0.00481 1.99476 A15 2.08250 -0.00285 -0.00191 -0.00901 -0.01094 2.07157 A16 2.11963 -0.00067 -0.00168 0.00116 -0.00055 2.11909 A17 2.14324 0.00042 -0.00001 0.00279 0.00275 2.14599 A18 2.02028 0.00026 0.00169 -0.00384 -0.00218 2.01810 A19 2.17561 -0.00077 -0.00160 0.00161 0.00000 2.17560 A20 2.01390 0.00084 0.00179 -0.00101 0.00078 2.01468 A21 2.09367 -0.00007 -0.00020 -0.00056 -0.00077 2.09290 A22 2.12706 -0.00033 -0.00090 0.00091 0.00001 2.12706 A23 2.13457 -0.00065 -0.00132 0.00046 -0.00086 2.13372 A24 2.02155 0.00098 0.00222 -0.00137 0.00085 2.02240 D1 -0.84939 0.00017 -0.02354 0.04082 0.01729 -0.83210 D2 1.17699 0.00080 -0.02092 0.03680 0.01589 1.19288 D3 -2.95741 -0.00004 -0.02315 0.03279 0.00968 -2.94773 D4 1.17161 -0.00045 -0.02132 0.02416 0.00285 1.17446 D5 -3.08520 0.00018 -0.01870 0.02014 0.00145 -3.08375 D6 -0.93641 -0.00066 -0.02093 0.01614 -0.00476 -0.94117 D7 -2.95821 -0.00080 -0.02426 0.02264 -0.00167 -2.95987 D8 -0.93183 -0.00017 -0.02164 0.01862 -0.00306 -0.93490 D9 1.21696 -0.00101 -0.02386 0.01461 -0.00928 1.20768 D10 0.40036 -0.00022 0.00211 -0.10401 -0.10190 0.29846 D11 -2.80639 0.00070 0.01202 -0.08661 -0.07453 -2.88092 D12 -1.71387 -0.00139 0.00082 -0.12173 -0.12097 -1.83484 D13 1.36256 -0.00047 0.01074 -0.10433 -0.09360 1.26897 D14 2.55405 -0.00093 -0.00069 -0.10946 -0.11017 2.44388 D15 -0.65270 -0.00002 0.00923 -0.09206 -0.08280 -0.73550 D16 2.39542 0.00004 0.01866 -0.17590 -0.15724 2.23818 D17 -0.75113 0.00010 0.01751 -0.16779 -0.15028 -0.90141 D18 0.30044 -0.00102 0.01881 -0.19160 -0.17280 0.12764 D19 -2.84611 -0.00096 0.01765 -0.18350 -0.16584 -3.01195 D20 -1.74438 -0.00069 0.01740 -0.18107 -0.16367 -1.90806 D21 1.39225 -0.00062 0.01625 -0.17297 -0.15672 1.23553 D22 3.08136 0.00108 0.00676 0.01921 0.02593 3.10730 D23 -0.05013 0.00021 0.00387 0.00590 0.00973 -0.04040 D24 0.00804 -0.00002 -0.00362 0.00051 -0.00307 0.00497 D25 -3.12345 -0.00088 -0.00651 -0.01281 -0.01928 3.14046 D26 3.12681 0.00025 -0.00033 0.00992 0.00958 3.13639 D27 -0.01768 0.00032 0.00004 0.01081 0.01085 -0.00683 D28 -0.00961 0.00018 0.00086 0.00147 0.00233 -0.00728 D29 3.12908 0.00025 0.00123 0.00236 0.00360 3.13268 Item Value Threshold Converged? Maximum Force 0.004798 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 0.433289 0.001800 NO RMS Displacement 0.093651 0.001200 NO Predicted change in Energy=-7.078451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661721 1.690788 -0.002435 2 6 0 -0.939508 0.791931 -1.226999 3 1 0 0.362646 2.054141 -0.061581 4 1 0 -1.295681 2.569444 -0.065709 5 1 0 -0.594651 1.302793 -2.120286 6 1 0 -0.354670 -0.119875 -1.147512 7 6 0 -0.852950 1.039678 1.353490 8 6 0 -0.919431 -0.251205 1.610845 9 1 0 -0.903289 1.734111 2.175361 10 1 0 -1.026292 -0.616924 2.614551 11 1 0 -0.877055 -1.002234 0.845086 12 6 0 -2.404577 0.456503 -1.378824 13 6 0 -3.099812 0.621360 -2.485159 14 1 0 -2.880741 0.058935 -0.500446 15 1 0 -4.140231 0.362923 -2.544743 16 1 0 -2.663945 1.023082 -3.382308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544237 0.000000 3 H 1.088509 2.155685 0.000000 4 H 1.085331 2.152907 1.736549 0.000000 5 H 2.154143 1.085296 2.391486 2.513391 0.000000 6 H 2.164251 1.086160 2.533798 3.047660 1.740075 7 C 1.516261 2.593800 2.123496 2.133148 3.493289 8 C 2.537799 3.023556 3.123356 3.302795 4.054840 9 H 2.191581 3.530590 2.590159 2.423664 4.328264 10 H 3.508143 4.092665 4.028080 4.172446 5.127407 11 H 2.831436 2.741617 3.420575 3.709674 3.766475 12 C 2.540758 1.510625 3.456168 2.723682 2.131151 13 C 3.640314 2.505788 4.462646 3.592167 2.621701 14 H 2.799108 2.198533 3.833146 3.000678 3.065497 15 H 4.508502 3.487854 5.413152 4.371020 3.692515 16 H 3.984756 2.769923 4.609834 3.906817 2.439861 6 7 8 9 10 6 H 0.000000 7 C 2.801403 0.000000 8 C 2.818640 1.317964 0.000000 9 H 3.844441 1.077145 2.064077 0.000000 10 H 3.853732 2.089175 1.073590 2.394866 0.000000 11 H 2.240957 2.104391 1.073419 3.042680 1.817070 12 C 2.141923 3.195807 3.412422 4.064280 4.358779 13 C 3.142377 4.467506 4.721512 5.270994 5.642683 14 H 2.613752 2.917340 2.898356 3.725113 3.687678 15 H 4.063966 5.143972 5.293356 5.885349 6.105328 16 H 3.410779 5.070283 5.440470 5.873087 6.429140 11 12 13 14 15 11 H 0.000000 12 C 3.067085 0.000000 13 C 4.320560 1.317007 0.000000 14 H 2.636530 1.075333 2.074464 0.000000 15 H 4.899277 2.092994 1.073691 2.420305 0.000000 16 H 5.016547 2.098150 1.075284 3.046590 1.821194 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687020 1.096435 -0.205431 2 6 0 0.509105 0.599688 0.635519 3 1 0 -1.109976 1.976609 0.275458 4 1 0 -0.318476 1.429852 -1.170290 5 1 0 1.144104 1.446999 0.873652 6 1 0 0.148771 0.208102 1.582389 7 6 0 -1.804889 0.095220 -0.422188 8 6 0 -2.022587 -1.010412 0.261343 9 1 0 -2.494884 0.363912 -1.204462 10 1 0 -2.864412 -1.642312 0.050088 11 1 0 -1.379329 -1.343387 1.053539 12 6 0 1.325795 -0.449145 -0.082086 13 6 0 2.631669 -0.399087 -0.245471 14 1 0 0.767560 -1.279747 -0.475548 15 1 0 3.168729 -1.173403 -0.760071 16 1 0 3.225475 0.417176 0.125132 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3530354 1.9529214 1.7250333 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 218.9787092203 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\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 1\gauche hexadiene\Gauche 5\Gauche5_OPT_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003899 -0.000750 0.003476 Ang= 0.60 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=4723204. 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) = -231.689460862 A.U. after 13 cycles NFock= 13 Conv=0.23D-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 0.000115941 0.001090879 -0.000691592 2 6 0.001176598 -0.000369210 -0.002077714 3 1 0.000042735 -0.000582898 0.000692692 4 1 -0.001055460 -0.000354616 0.000258863 5 1 -0.000341087 0.000264651 0.000404918 6 1 -0.000499582 -0.000080586 0.000842837 7 6 0.000971374 -0.001327926 0.000312963 8 6 -0.000851497 0.000541103 -0.000641734 9 1 0.000086988 -0.000316195 -0.000205032 10 1 0.000010887 0.000732438 0.000124994 11 1 0.000424396 0.000604269 -0.000009194 12 6 -0.000533155 -0.000521130 0.000387207 13 6 0.000116945 0.000669374 0.000155345 14 1 -0.000357332 -0.000109783 -0.000728616 15 1 0.000078858 -0.000005430 0.000640708 16 1 0.000613392 -0.000234938 0.000533355 ------------------------------------------------------------------- Cartesian Forces: Max 0.002077714 RMS 0.000636411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001920927 RMS 0.000490134 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -7.03D-04 DEPred=-7.08D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 4.67D-01 DXNew= 2.4000D+00 1.4000D+00 Trust test= 9.93D-01 RLast= 4.67D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00231 0.00462 0.01258 0.01556 Eigenvalues --- 0.02671 0.02681 0.02686 0.02831 0.03627 Eigenvalues --- 0.04382 0.05264 0.05454 0.09351 0.09815 Eigenvalues --- 0.12878 0.13243 0.14932 0.15994 0.16000 Eigenvalues --- 0.16006 0.16091 0.16285 0.21329 0.22075 Eigenvalues --- 0.22632 0.25995 0.28173 0.28773 0.33492 Eigenvalues --- 0.36903 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37306 0.37358 0.37852 Eigenvalues --- 0.54128 0.58010 RFO step: Lambda=-2.51653600D-04 EMin= 1.74053527D-03 Quartic linear search produced a step of 0.21114. Iteration 1 RMS(Cart)= 0.05368865 RMS(Int)= 0.00134674 Iteration 2 RMS(Cart)= 0.00209564 RMS(Int)= 0.00002523 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00002518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91818 0.00005 0.00050 0.00001 0.00051 2.91869 R2 2.05698 -0.00019 -0.00021 -0.00021 -0.00042 2.05657 R3 2.05098 0.00031 -0.00037 0.00137 0.00099 2.05197 R4 2.86532 -0.00056 0.00217 -0.00344 -0.00127 2.86405 R5 2.05091 -0.00032 -0.00015 -0.00067 -0.00082 2.05009 R6 2.05254 -0.00014 -0.00075 0.00004 -0.00071 2.05183 R7 2.85467 0.00002 -0.00087 -0.00047 -0.00135 2.85332 R8 2.49059 -0.00192 0.00114 -0.00511 -0.00397 2.48663 R9 2.03551 -0.00036 -0.00021 -0.00096 -0.00117 2.03434 R10 2.02879 -0.00013 -0.00014 -0.00033 -0.00047 2.02832 R11 2.02847 -0.00040 -0.00057 -0.00104 -0.00161 2.02685 R12 2.48878 -0.00149 0.00053 -0.00406 -0.00354 2.48525 R13 2.03208 -0.00040 0.00016 -0.00111 -0.00096 2.03113 R14 2.02898 -0.00011 -0.00002 -0.00028 -0.00029 2.02869 R15 2.03199 -0.00028 -0.00014 -0.00077 -0.00091 2.03109 A1 1.89705 0.00040 0.00100 0.00428 0.00525 1.90230 A2 1.89645 -0.00013 -0.00243 -0.00072 -0.00316 1.89329 A3 2.02250 0.00002 0.00304 -0.00212 0.00091 2.02341 A4 1.85072 0.00047 -0.00193 0.01045 0.00851 1.85924 A5 1.88664 -0.00056 0.00089 -0.00679 -0.00592 1.88072 A6 1.90298 -0.00016 -0.00092 -0.00383 -0.00475 1.89823 A7 1.89816 -0.00005 0.00331 -0.00337 -0.00007 1.89809 A8 1.91107 0.00015 -0.00007 0.00006 -0.00003 1.91104 A9 1.96428 -0.00088 -0.00178 -0.00659 -0.00839 1.95589 A10 1.85906 0.00034 -0.00176 0.00985 0.00808 1.86715 A11 1.90707 0.00027 0.00037 0.00012 0.00048 1.90755 A12 1.92108 0.00023 -0.00002 0.00079 0.00076 1.92183 A13 2.21627 0.00013 0.00154 0.00153 0.00300 2.21927 A14 1.99476 0.00004 0.00102 -0.00058 0.00036 1.99512 A15 2.07157 -0.00017 -0.00231 -0.00052 -0.00290 2.06866 A16 2.11909 -0.00067 -0.00012 -0.00455 -0.00469 2.11439 A17 2.14599 -0.00015 0.00058 -0.00065 -0.00010 2.14589 A18 2.01810 0.00082 -0.00046 0.00527 0.00479 2.02289 A19 2.17560 -0.00101 0.00000 -0.00449 -0.00455 2.17106 A20 2.01468 0.00119 0.00016 0.00684 0.00695 2.02163 A21 2.09290 -0.00019 -0.00016 -0.00239 -0.00260 2.09030 A22 2.12706 -0.00031 0.00000 -0.00192 -0.00192 2.12515 A23 2.13372 -0.00062 -0.00018 -0.00413 -0.00431 2.12941 A24 2.02240 0.00094 0.00018 0.00605 0.00622 2.02863 D1 -0.83210 -0.00052 0.00365 0.02326 0.02692 -0.80518 D2 1.19288 -0.00007 0.00336 0.03318 0.03654 1.22942 D3 -2.94773 -0.00027 0.00204 0.02971 0.03176 -2.91597 D4 1.17446 0.00018 0.00060 0.03749 0.03810 1.21256 D5 -3.08375 0.00064 0.00031 0.04741 0.04772 -3.03603 D6 -0.94117 0.00044 -0.00101 0.04394 0.04294 -0.89824 D7 -2.95987 -0.00012 -0.00035 0.03031 0.02996 -2.92992 D8 -0.93490 0.00034 -0.00065 0.04023 0.03958 -0.89532 D9 1.20768 0.00014 -0.00196 0.03676 0.03480 1.24247 D10 0.29846 -0.00002 -0.02152 -0.02514 -0.04667 0.25179 D11 -2.88092 0.00014 -0.01574 -0.01136 -0.02708 -2.90800 D12 -1.83484 -0.00013 -0.02554 -0.02399 -0.04955 -1.88439 D13 1.26897 0.00003 -0.01976 -0.01021 -0.02996 1.23901 D14 2.44388 -0.00031 -0.02326 -0.03070 -0.05398 2.38990 D15 -0.73550 -0.00015 -0.01748 -0.01693 -0.03439 -0.76989 D16 2.23818 -0.00037 -0.03320 -0.08180 -0.11502 2.12316 D17 -0.90141 -0.00016 -0.03173 -0.06344 -0.09515 -0.99657 D18 0.12764 0.00008 -0.03648 -0.07330 -0.10980 0.01784 D19 -3.01195 0.00028 -0.03501 -0.05494 -0.08993 -3.10189 D20 -1.90806 -0.00062 -0.03456 -0.08574 -0.12031 -2.02837 D21 1.23553 -0.00042 -0.03309 -0.06738 -0.10045 1.13508 D22 3.10730 0.00009 0.00547 0.00672 0.01217 3.11946 D23 -0.04040 0.00043 0.00205 0.02185 0.02388 -0.01652 D24 0.00497 -0.00008 -0.00065 -0.00760 -0.00822 -0.00325 D25 3.14046 0.00025 -0.00407 0.00753 0.00349 -3.13924 D26 3.13639 0.00025 0.00202 0.01543 0.01742 -3.12937 D27 -0.00683 0.00029 0.00229 0.01716 0.01943 0.01259 D28 -0.00728 0.00004 0.00049 -0.00369 -0.00317 -0.01045 D29 3.13268 0.00008 0.00076 -0.00195 -0.00116 3.13151 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.218356 0.001800 NO RMS Displacement 0.053769 0.001200 NO Predicted change in Energy=-1.638262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680411 1.682342 -0.019522 2 6 0 -0.928568 0.755547 -1.229880 3 1 0 0.330753 2.080236 -0.079524 4 1 0 -1.351803 2.532527 -0.093720 5 1 0 -0.574786 1.251737 -2.127407 6 1 0 -0.343026 -0.151884 -1.117475 7 6 0 -0.847005 1.047446 1.346554 8 6 0 -0.917592 -0.237197 1.622617 9 1 0 -0.893667 1.751351 2.159726 10 1 0 -1.016500 -0.583094 2.633872 11 1 0 -0.876136 -0.999034 0.868772 12 6 0 -2.390260 0.413528 -1.392080 13 6 0 -3.097379 0.667881 -2.471372 14 1 0 -2.859634 -0.050330 -0.543683 15 1 0 -4.138822 0.415763 -2.537052 16 1 0 -2.667073 1.138631 -3.336495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544506 0.000000 3 H 1.088289 2.159632 0.000000 4 H 1.085857 2.151196 1.742344 0.000000 5 H 2.154010 1.084860 2.387517 2.525878 0.000000 6 H 2.164189 1.085783 2.552191 3.044957 1.744657 7 C 1.515589 2.594199 2.118364 2.129478 3.490594 8 C 2.537224 3.020331 3.134668 3.287206 4.049336 9 H 2.190745 3.533026 2.573249 2.428610 4.327911 10 H 3.505090 4.090021 4.033724 4.154429 5.121670 11 H 2.831458 2.735991 3.440603 3.691148 3.759505 12 C 2.533257 1.509911 3.450309 2.693379 2.130551 13 C 3.589212 2.500546 4.412230 3.489580 2.612025 14 H 2.833004 2.202117 3.864366 3.024429 3.069868 15 H 4.461254 3.482799 5.365353 4.268259 3.683614 16 H 3.904454 2.758075 4.525643 3.766758 2.419163 6 7 8 9 10 6 H 0.000000 7 C 2.786364 0.000000 8 C 2.800983 1.315865 0.000000 9 H 3.829563 1.076526 2.059947 0.000000 10 H 3.835637 2.084365 1.073342 2.385275 0.000000 11 H 2.224196 2.101715 1.072565 3.038336 1.818869 12 C 2.141558 3.206806 3.417689 4.079815 4.369069 13 C 3.176715 4.448012 4.725610 5.241882 5.653186 14 H 2.583189 2.971327 2.915356 3.797302 3.711851 15 H 4.092126 5.130056 5.301464 5.862981 6.122505 16 H 3.462755 5.025127 5.435658 5.807653 6.429153 11 12 13 14 15 11 H 0.000000 12 C 3.065838 0.000000 13 C 4.343857 1.315136 0.000000 14 H 2.613299 1.074827 2.070830 0.000000 15 H 4.924065 2.090080 1.073537 2.413935 0.000000 16 H 5.045923 2.093596 1.074805 3.041464 1.824196 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656670 1.089347 -0.206039 2 6 0 0.507205 0.572674 0.668000 3 1 0 -1.067752 1.989224 0.247398 4 1 0 -0.257143 1.384804 -1.171528 5 1 0 1.145965 1.409915 0.928643 6 1 0 0.112785 0.173373 1.597471 7 6 0 -1.800171 0.119680 -0.427756 8 6 0 -2.040784 -0.990580 0.236272 9 1 0 -2.480348 0.408092 -1.210754 10 1 0 -2.895827 -1.598626 0.009899 11 1 0 -1.411923 -1.343401 1.030278 12 6 0 1.326758 -0.477987 -0.042123 13 6 0 2.617072 -0.380356 -0.276949 14 1 0 0.786255 -1.342229 -0.382997 15 1 0 3.156732 -1.149494 -0.796251 16 1 0 3.190796 0.471676 0.039416 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3921685 1.9551881 1.7363152 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 219.2294623343 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= 9.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 1\gauche hexadiene\Gauche 5\Gauche5_OPT_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.004773 0.001515 0.003318 Ang= -0.69 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) = -231.689602337 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 0.000508803 0.000970646 0.000483845 2 6 0.000721909 -0.000946040 -0.000549190 3 1 -0.000131227 0.000016211 -0.000174405 4 1 0.000093525 -0.000077306 0.000042200 5 1 -0.000225668 0.000042409 0.000246704 6 1 0.000060191 0.000237380 0.000034413 7 6 -0.001173598 0.000436656 -0.000435577 8 6 0.000346484 -0.001098296 0.000355698 9 1 0.000376608 0.000349689 -0.000042102 10 1 0.000004225 -0.000006713 0.000065629 11 1 -0.000107770 -0.000087743 -0.000127956 12 6 0.000275955 0.000111874 0.001620167 13 6 -0.000927430 0.000313123 -0.001367278 14 1 0.000097544 -0.000216625 -0.000096087 15 1 0.000022373 0.000028494 -0.000006217 16 1 0.000058075 -0.000073759 -0.000049845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620167 RMS 0.000510883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001675300 RMS 0.000297544 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.41D-04 DEPred=-1.64D-04 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 2.4000D+00 9.0847D-01 Trust test= 8.64D-01 RLast= 3.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00231 0.00497 0.01305 0.01631 Eigenvalues --- 0.02639 0.02681 0.02695 0.02857 0.03623 Eigenvalues --- 0.04437 0.05235 0.05356 0.09225 0.09827 Eigenvalues --- 0.12864 0.13296 0.14727 0.15988 0.16000 Eigenvalues --- 0.16011 0.16101 0.16296 0.21120 0.22144 Eigenvalues --- 0.22651 0.26146 0.28202 0.28744 0.33438 Eigenvalues --- 0.36866 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37322 0.37427 0.37844 Eigenvalues --- 0.54154 0.62146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.07929287D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94132 0.05868 Iteration 1 RMS(Cart)= 0.01334748 RMS(Int)= 0.00009982 Iteration 2 RMS(Cart)= 0.00013479 RMS(Int)= 0.00001054 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91869 0.00042 -0.00003 0.00153 0.00150 2.92020 R2 2.05657 -0.00011 0.00002 -0.00029 -0.00027 2.05630 R3 2.05197 -0.00012 -0.00006 -0.00007 -0.00012 2.05185 R4 2.86405 0.00007 0.00007 -0.00024 -0.00017 2.86388 R5 2.05009 -0.00026 0.00005 -0.00078 -0.00073 2.04936 R6 2.05183 -0.00016 0.00004 -0.00044 -0.00039 2.05144 R7 2.85332 0.00041 0.00008 0.00106 0.00114 2.85446 R8 2.48663 0.00121 0.00023 0.00137 0.00161 2.48823 R9 2.03434 0.00018 0.00007 0.00027 0.00034 2.03468 R10 2.02832 0.00006 0.00003 0.00009 0.00012 2.02844 R11 2.02685 0.00015 0.00009 0.00012 0.00022 2.02707 R12 2.48525 0.00168 0.00021 0.00229 0.00249 2.48774 R13 2.03113 -0.00002 0.00006 -0.00027 -0.00022 2.03091 R14 2.02869 -0.00003 0.00002 -0.00011 -0.00009 2.02860 R15 2.03109 0.00003 0.00005 -0.00006 -0.00001 2.03108 A1 1.90230 -0.00003 -0.00031 0.00054 0.00023 1.90253 A2 1.89329 0.00022 0.00019 0.00012 0.00030 1.89359 A3 2.02341 -0.00047 -0.00005 -0.00143 -0.00149 2.02192 A4 1.85924 -0.00008 -0.00050 0.00083 0.00034 1.85957 A5 1.88072 0.00035 0.00035 0.00123 0.00157 1.88229 A6 1.89823 0.00004 0.00028 -0.00110 -0.00082 1.89741 A7 1.89809 -0.00001 0.00000 -0.00184 -0.00184 1.89625 A8 1.91104 0.00001 0.00000 0.00062 0.00062 1.91166 A9 1.95589 -0.00028 0.00049 -0.00246 -0.00197 1.95392 A10 1.86715 0.00002 -0.00047 0.00211 0.00163 1.86878 A11 1.90755 0.00004 -0.00003 -0.00133 -0.00137 1.90618 A12 1.92183 0.00023 -0.00004 0.00306 0.00302 1.92485 A13 2.21927 0.00023 -0.00018 0.00170 0.00148 2.22074 A14 1.99512 -0.00045 -0.00002 -0.00280 -0.00287 1.99225 A15 2.06866 0.00022 0.00017 0.00083 0.00095 2.06962 A16 2.11439 -0.00001 0.00028 -0.00081 -0.00053 2.11386 A17 2.14589 -0.00002 0.00001 0.00001 0.00002 2.14591 A18 2.02289 0.00002 -0.00028 0.00080 0.00052 2.02341 A19 2.17106 -0.00010 0.00027 -0.00108 -0.00081 2.17024 A20 2.02163 0.00002 -0.00041 0.00121 0.00080 2.02243 A21 2.09030 0.00008 0.00015 -0.00004 0.00011 2.09041 A22 2.12515 0.00004 0.00011 -0.00003 0.00009 2.12523 A23 2.12941 -0.00004 0.00025 -0.00092 -0.00067 2.12874 A24 2.02863 0.00001 -0.00037 0.00095 0.00058 2.02921 D1 -0.80518 -0.00006 -0.00158 -0.00683 -0.00841 -0.81358 D2 1.22942 -0.00003 -0.00214 -0.00500 -0.00714 1.22227 D3 -2.91597 0.00008 -0.00186 -0.00234 -0.00420 -2.92017 D4 1.21256 -0.00006 -0.00224 -0.00548 -0.00772 1.20484 D5 -3.03603 -0.00003 -0.00280 -0.00366 -0.00646 -3.04249 D6 -0.89824 0.00008 -0.00252 -0.00099 -0.00351 -0.90175 D7 -2.92992 -0.00016 -0.00176 -0.00785 -0.00961 -2.93953 D8 -0.89532 -0.00013 -0.00232 -0.00603 -0.00835 -0.90367 D9 1.24247 -0.00002 -0.00204 -0.00336 -0.00541 1.23707 D10 0.25179 0.00005 0.00274 -0.00857 -0.00584 0.24595 D11 -2.90800 -0.00019 0.00159 -0.02658 -0.02498 -2.93298 D12 -1.88439 0.00015 0.00291 -0.00925 -0.00635 -1.89073 D13 1.23901 -0.00010 0.00176 -0.02725 -0.02549 1.21352 D14 2.38990 0.00004 0.00317 -0.01030 -0.00714 2.38275 D15 -0.76989 -0.00021 0.00202 -0.02831 -0.02629 -0.79618 D16 2.12316 -0.00001 0.00675 -0.02566 -0.01891 2.10426 D17 -0.99657 -0.00013 0.00558 -0.03049 -0.02491 -1.02147 D18 0.01784 0.00016 0.00644 -0.02085 -0.01440 0.00344 D19 -3.10189 0.00004 0.00528 -0.02568 -0.02040 -3.12229 D20 -2.02837 -0.00003 0.00706 -0.02440 -0.01733 -2.04571 D21 1.13508 -0.00014 0.00589 -0.02923 -0.02333 1.11175 D22 3.11946 -0.00014 -0.00071 -0.00979 -0.01051 3.10895 D23 -0.01652 -0.00023 -0.00140 -0.00971 -0.01112 -0.02764 D24 -0.00325 0.00012 0.00048 0.00892 0.00941 0.00616 D25 -3.13924 0.00003 -0.00020 0.00901 0.00881 -3.13043 D26 -3.12937 -0.00005 -0.00102 -0.00067 -0.00169 -3.13106 D27 0.01259 0.00002 -0.00114 0.00211 0.00097 0.01356 D28 -0.01045 0.00008 0.00019 0.00435 0.00454 -0.00591 D29 3.13151 0.00015 0.00007 0.00713 0.00720 3.13871 Item Value Threshold Converged? Maximum Force 0.001675 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.059030 0.001800 NO RMS Displacement 0.013350 0.001200 NO Predicted change in Energy=-1.892959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680409 1.683320 -0.022150 2 6 0 -0.922944 0.752595 -1.231648 3 1 0 0.329974 2.083169 -0.079658 4 1 0 -1.353580 2.531692 -0.099932 5 1 0 -0.574660 1.252200 -2.128963 6 1 0 -0.330760 -0.150271 -1.119297 7 6 0 -0.852222 1.049925 1.343876 8 6 0 -0.928968 -0.234667 1.622573 9 1 0 -0.878444 1.755765 2.156527 10 1 0 -1.021604 -0.577971 2.635373 11 1 0 -0.899421 -0.997887 0.869403 12 6 0 -2.383937 0.404077 -1.391915 13 6 0 -3.098123 0.672274 -2.464792 14 1 0 -2.845225 -0.081568 -0.551455 15 1 0 -4.137953 0.413836 -2.530670 16 1 0 -2.673633 1.158961 -3.323941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545302 0.000000 3 H 1.088146 2.160396 0.000000 4 H 1.085791 2.152072 1.742394 0.000000 5 H 2.153070 1.084472 2.389251 2.522059 0.000000 6 H 2.165189 1.085574 2.550622 3.046012 1.745232 7 C 1.515499 2.593595 2.119347 2.128750 3.489780 8 C 2.538813 3.020150 3.139251 3.286345 4.050967 9 H 2.188858 3.533845 2.562810 2.432987 4.325654 10 H 3.506035 4.090720 4.034827 4.154769 5.123298 11 H 2.834026 2.734804 3.450368 3.688332 3.762786 12 C 2.532731 1.510514 3.450606 2.693993 2.129798 13 C 3.582466 2.501699 4.408100 3.477561 2.610932 14 H 2.842784 2.203101 3.871765 3.042696 3.069679 15 H 4.456330 3.484035 5.362510 4.259876 3.682565 16 H 3.892265 2.758213 4.516768 3.744485 2.417097 6 7 8 9 10 6 H 0.000000 7 C 2.789196 0.000000 8 C 2.807637 1.316715 0.000000 9 H 3.829354 1.076708 2.061426 0.000000 10 H 3.841581 2.084874 1.073407 2.386653 0.000000 11 H 2.235342 2.102590 1.072680 3.039692 1.819316 12 C 2.144099 3.201222 3.407649 4.084729 4.363418 13 C 3.185159 4.437640 4.715330 5.239992 5.646833 14 H 2.578701 2.973990 2.902048 3.818008 3.705116 15 H 4.099379 5.119839 5.288438 5.864725 6.114190 16 H 3.473270 5.011781 5.427160 5.797794 6.423361 11 12 13 14 15 11 H 0.000000 12 C 3.046776 0.000000 13 C 4.329039 1.316456 0.000000 14 H 2.577717 1.074713 2.071978 0.000000 15 H 4.903218 2.091275 1.073488 2.415339 0.000000 16 H 5.038249 2.094398 1.074799 3.042209 1.824479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654492 1.091207 -0.206555 2 6 0 0.506771 0.575583 0.672967 3 1 0 -1.066509 1.992380 0.243099 4 1 0 -0.252059 1.383431 -1.171747 5 1 0 1.148595 1.412488 0.925419 6 1 0 0.110371 0.185372 1.605209 7 6 0 -1.796084 0.119753 -0.429670 8 6 0 -2.035744 -0.993476 0.231406 9 1 0 -2.486137 0.420342 -1.199587 10 1 0 -2.895507 -1.596470 0.009129 11 1 0 -1.401122 -1.353187 1.017858 12 6 0 1.322920 -0.481767 -0.032414 13 6 0 2.610931 -0.380165 -0.284926 14 1 0 0.784449 -1.356368 -0.348852 15 1 0 3.148976 -1.154299 -0.798345 16 1 0 3.183132 0.479508 0.012970 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3525187 1.9628830 1.7409047 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 219.2559763694 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\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 1\gauche hexadiene\Gauche 5\Gauche5_OPT_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000305 -0.000137 0.000080 Ang= 0.04 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=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) = -231.689609486 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 -0.000345798 0.000171604 0.000240670 2 6 0.000026319 0.000050048 -0.000228887 3 1 -0.000038671 -0.000089437 0.000047725 4 1 0.000061963 -0.000025178 -0.000148969 5 1 -0.000005441 0.000011639 -0.000032345 6 1 -0.000080987 0.000097821 0.000080831 7 6 0.000995671 -0.000232086 0.000081847 8 6 0.000024475 0.000086988 0.000070715 9 1 -0.000374673 0.000095256 0.000024215 10 1 -0.000099521 -0.000011782 -0.000016621 11 1 -0.000079705 -0.000003848 -0.000057403 12 6 -0.000123136 -0.000374677 -0.000146354 13 6 0.000144339 -0.000102720 0.000062045 14 1 -0.000090754 0.000196249 -0.000015537 15 1 0.000002995 0.000056118 0.000027526 16 1 -0.000017075 0.000074003 0.000010542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995671 RMS 0.000195200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000207004 RMS 0.000095735 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -7.15D-06 DEPred=-1.89D-05 R= 3.78D-01 Trust test= 3.78D-01 RLast= 7.42D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00231 0.00586 0.01349 0.01989 Eigenvalues --- 0.02597 0.02685 0.02751 0.02938 0.03750 Eigenvalues --- 0.04446 0.05119 0.05336 0.09112 0.09841 Eigenvalues --- 0.12842 0.13465 0.14396 0.15953 0.16000 Eigenvalues --- 0.16010 0.16072 0.16211 0.20794 0.22040 Eigenvalues --- 0.23096 0.26071 0.28158 0.28526 0.33587 Eigenvalues --- 0.36805 0.37185 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37268 0.37312 0.37405 0.37886 Eigenvalues --- 0.54112 0.60982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.36888258D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61400 0.37842 0.00758 Iteration 1 RMS(Cart)= 0.00630205 RMS(Int)= 0.00002307 Iteration 2 RMS(Cart)= 0.00003030 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92020 0.00021 -0.00058 0.00115 0.00057 2.92076 R2 2.05630 -0.00007 0.00011 -0.00029 -0.00018 2.05611 R3 2.05185 -0.00005 0.00004 -0.00021 -0.00017 2.05168 R4 2.86388 0.00007 0.00008 0.00028 0.00036 2.86424 R5 2.04936 0.00003 0.00029 -0.00033 -0.00004 2.04932 R6 2.05144 -0.00012 0.00016 -0.00047 -0.00031 2.05113 R7 2.85446 0.00012 -0.00043 0.00096 0.00053 2.85499 R8 2.48823 -0.00006 -0.00059 0.00080 0.00021 2.48845 R9 2.03468 0.00009 -0.00012 0.00031 0.00019 2.03487 R10 2.02844 0.00000 -0.00004 0.00005 0.00001 2.02845 R11 2.02707 0.00004 -0.00007 0.00017 0.00010 2.02717 R12 2.48774 -0.00015 -0.00094 0.00115 0.00021 2.48795 R13 2.03091 -0.00006 0.00009 -0.00017 -0.00008 2.03083 R14 2.02860 -0.00002 0.00004 -0.00009 -0.00005 2.02855 R15 2.03108 0.00002 0.00001 0.00002 0.00003 2.03111 A1 1.90253 0.00002 -0.00013 -0.00026 -0.00039 1.90215 A2 1.89359 -0.00017 -0.00009 -0.00016 -0.00026 1.89334 A3 2.02192 0.00013 0.00057 -0.00069 -0.00013 2.02179 A4 1.85957 0.00003 -0.00019 0.00030 0.00010 1.85968 A5 1.88229 -0.00016 -0.00056 0.00012 -0.00045 1.88185 A6 1.89741 0.00015 0.00035 0.00079 0.00114 1.89855 A7 1.89625 0.00000 0.00071 -0.00062 0.00009 1.89635 A8 1.91166 -0.00015 -0.00024 -0.00031 -0.00055 1.91111 A9 1.95392 0.00020 0.00083 -0.00062 0.00020 1.95412 A10 1.86878 0.00006 -0.00069 0.00106 0.00037 1.86915 A11 1.90618 -0.00011 0.00052 -0.00068 -0.00015 1.90603 A12 1.92485 -0.00001 -0.00117 0.00122 0.00005 1.92490 A13 2.22074 -0.00001 -0.00059 0.00057 -0.00002 2.22072 A14 1.99225 -0.00001 0.00110 -0.00122 -0.00011 1.99214 A15 2.06962 0.00002 -0.00034 0.00074 0.00040 2.07001 A16 2.11386 0.00005 0.00024 -0.00013 0.00011 2.11397 A17 2.14591 -0.00005 -0.00001 -0.00026 -0.00027 2.14564 A18 2.02341 0.00001 -0.00024 0.00040 0.00017 2.02357 A19 2.17024 -0.00016 0.00035 -0.00095 -0.00060 2.16965 A20 2.02243 0.00016 -0.00036 0.00091 0.00054 2.02297 A21 2.09041 0.00000 -0.00002 0.00003 0.00000 2.09041 A22 2.12523 -0.00001 -0.00002 -0.00005 -0.00007 2.12516 A23 2.12874 0.00001 0.00029 -0.00033 -0.00004 2.12870 A24 2.02921 0.00000 -0.00027 0.00038 0.00011 2.02932 D1 -0.81358 0.00002 0.00304 0.00038 0.00342 -0.81016 D2 1.22227 0.00000 0.00248 0.00113 0.00361 1.22588 D3 -2.92017 0.00003 0.00138 0.00204 0.00342 -2.91675 D4 1.20484 -0.00003 0.00269 0.00050 0.00319 1.20803 D5 -3.04249 -0.00004 0.00213 0.00125 0.00338 -3.03910 D6 -0.90175 -0.00002 0.00103 0.00216 0.00320 -0.89855 D7 -2.93953 0.00013 0.00348 0.00092 0.00440 -2.93512 D8 -0.90367 0.00011 0.00292 0.00167 0.00459 -0.89908 D9 1.23707 0.00014 0.00182 0.00258 0.00441 1.24147 D10 0.24595 -0.00007 0.00261 0.00040 0.00301 0.24897 D11 -2.93298 0.00016 0.00985 0.00322 0.01306 -2.91992 D12 -1.89073 -0.00006 0.00282 0.00113 0.00396 -1.88678 D13 1.21352 0.00017 0.01007 0.00395 0.01401 1.22753 D14 2.38275 -0.00009 0.00317 0.00032 0.00348 2.38624 D15 -0.79618 0.00014 0.01041 0.00313 0.01354 -0.78265 D16 2.10426 0.00001 0.00817 -0.00218 0.00599 2.11025 D17 -1.02147 0.00011 0.01033 -0.00127 0.00906 -1.01241 D18 0.00344 -0.00004 0.00639 -0.00054 0.00585 0.00929 D19 -3.12229 0.00006 0.00856 0.00036 0.00892 -3.11337 D20 -2.04571 -0.00004 0.00760 -0.00214 0.00546 -2.04025 D21 1.11175 0.00006 0.00977 -0.00124 0.00853 1.12028 D22 3.10895 0.00021 0.00397 0.00336 0.00733 3.11628 D23 -0.02764 0.00005 0.00411 -0.00166 0.00246 -0.02519 D24 0.00616 -0.00003 -0.00357 0.00047 -0.00311 0.00305 D25 -3.13043 -0.00019 -0.00343 -0.00455 -0.00798 -3.13841 D26 -3.13106 0.00010 0.00052 0.00214 0.00266 -3.12840 D27 0.01356 -0.00001 -0.00052 0.00090 0.00038 0.01394 D28 -0.00591 0.00000 -0.00173 0.00120 -0.00052 -0.00643 D29 3.13871 -0.00012 -0.00277 -0.00004 -0.00280 3.13591 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.023431 0.001800 NO RMS Displacement 0.006302 0.001200 NO Predicted change in Energy=-6.728325D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680917 1.682978 -0.021158 2 6 0 -0.925281 0.752344 -1.230742 3 1 0 0.329304 2.082703 -0.080496 4 1 0 -1.354193 2.531236 -0.098033 5 1 0 -0.575302 1.250704 -2.128065 6 1 0 -0.335491 -0.151747 -1.117236 7 6 0 -0.849298 1.048635 1.345066 8 6 0 -0.921186 -0.236392 1.623591 9 1 0 -0.887165 1.754989 2.156941 10 1 0 -1.018427 -0.580083 2.635830 11 1 0 -0.887312 -0.999270 0.870182 12 6 0 -2.387290 0.407294 -1.391915 13 6 0 -3.097896 0.671524 -2.468284 14 1 0 -2.853016 -0.069168 -0.548707 15 1 0 -4.138967 0.418284 -2.534325 16 1 0 -2.669471 1.151419 -3.329319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545602 0.000000 3 H 1.088048 2.160301 0.000000 4 H 1.085704 2.152081 1.742312 0.000000 5 H 2.153386 1.084453 2.388111 2.523384 0.000000 6 H 2.164930 1.085411 2.551382 3.045477 1.745324 7 C 1.515689 2.593906 2.119110 2.129686 3.489778 8 C 2.539076 3.020733 3.137808 3.288046 4.050434 9 H 2.189027 3.533149 2.567746 2.430140 4.325834 10 H 3.506415 4.090772 4.035497 4.155364 5.122777 11 H 2.833997 2.735594 3.447100 3.690513 3.761545 12 C 2.533387 1.510796 3.450608 2.693055 2.129919 13 C 3.585143 2.501660 4.408929 3.480965 2.610494 14 H 2.840129 2.203682 3.870004 3.035075 3.069921 15 H 4.457977 3.484064 5.362556 4.260874 3.682075 16 H 3.896258 2.757805 4.518273 3.751674 2.416281 6 7 8 9 10 6 H 0.000000 7 C 2.787085 0.000000 8 C 2.803985 1.316828 0.000000 9 H 3.828867 1.076806 2.061849 0.000000 10 H 3.838669 2.085041 1.073410 2.387285 0.000000 11 H 2.229939 2.102587 1.072733 3.040015 1.819457 12 C 2.144260 3.204341 3.414245 4.081793 4.367085 13 C 3.183393 4.442978 4.722904 5.239650 5.651787 14 H 2.582242 2.975021 2.911840 3.809548 3.710530 15 H 4.098720 5.125324 5.298205 5.862506 6.120867 16 H 3.469729 5.017317 5.432664 5.799997 6.427056 11 12 13 14 15 11 H 0.000000 12 C 3.057031 0.000000 13 C 4.338616 1.316568 0.000000 14 H 2.596599 1.074670 2.072044 0.000000 15 H 4.916644 2.091314 1.073462 2.415359 0.000000 16 H 5.043546 2.094488 1.074815 3.042256 1.824532 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654595 1.090563 -0.206270 2 6 0 0.506763 0.572496 0.672217 3 1 0 -1.065298 1.991344 0.245133 4 1 0 -0.252011 1.383948 -1.170948 5 1 0 1.147577 1.408963 0.928574 6 1 0 0.109554 0.178141 1.602178 7 6 0 -1.797827 0.120697 -0.429187 8 6 0 -2.040278 -0.991124 0.233465 9 1 0 -2.481010 0.416564 -1.207156 10 1 0 -2.897223 -1.596477 0.006747 11 1 0 -1.408206 -1.349358 1.022711 12 6 0 1.324873 -0.481378 -0.036690 13 6 0 2.614441 -0.379466 -0.281597 14 1 0 0.786518 -1.351641 -0.364917 15 1 0 3.153771 -1.149428 -0.799865 16 1 0 3.186072 0.477215 0.025914 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3704493 1.9579804 1.7381893 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 219.1975952289 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\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 1\gauche hexadiene\Gauche 5\Gauche5_OPT_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000540 0.000184 0.000115 Ang= -0.07 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) = -231.689615202 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002938 -0.000036098 0.000125251 2 6 -0.000060758 -0.000003113 -0.000085890 3 1 0.000016922 0.000001628 -0.000031166 4 1 0.000022754 -0.000029626 0.000005881 5 1 0.000008137 -0.000020533 -0.000036208 6 1 -0.000012398 0.000022050 -0.000000916 7 6 -0.000088717 -0.000140060 0.000012978 8 6 -0.000188608 0.000240847 -0.000052671 9 1 0.000054848 -0.000028369 0.000036556 10 1 0.000081341 -0.000010317 -0.000009896 11 1 0.000083987 -0.000000209 0.000002606 12 6 -0.000082654 0.000029475 -0.000206296 13 6 0.000167540 -0.000023146 0.000238677 14 1 0.000004469 0.000021390 0.000024672 15 1 0.000004132 -0.000024087 -0.000018579 16 1 -0.000013936 0.000000167 -0.000004999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240847 RMS 0.000080923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000270439 RMS 0.000052734 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -5.72D-06 DEPred=-6.73D-06 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 2.4000D+00 1.0402D-01 Trust test= 8.49D-01 RLast= 3.47D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00235 0.00610 0.01339 0.01957 Eigenvalues --- 0.02649 0.02678 0.02746 0.03652 0.03849 Eigenvalues --- 0.04462 0.05130 0.05341 0.09127 0.09773 Eigenvalues --- 0.12727 0.13607 0.14547 0.15986 0.16000 Eigenvalues --- 0.16028 0.16043 0.16293 0.20644 0.22203 Eigenvalues --- 0.22987 0.25902 0.28097 0.28421 0.33565 Eigenvalues --- 0.36745 0.37074 0.37228 0.37230 0.37230 Eigenvalues --- 0.37244 0.37249 0.37288 0.37388 0.37882 Eigenvalues --- 0.54160 0.64395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.63363565D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65725 0.20053 0.12753 0.01469 Iteration 1 RMS(Cart)= 0.00208898 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92076 0.00007 -0.00042 0.00059 0.00017 2.92093 R2 2.05611 0.00002 0.00011 -0.00006 0.00005 2.05616 R3 2.05168 -0.00004 0.00006 -0.00013 -0.00007 2.05162 R4 2.86424 -0.00003 -0.00008 0.00003 -0.00005 2.86419 R5 2.04932 0.00002 0.00013 -0.00005 0.00008 2.04940 R6 2.05113 -0.00003 0.00017 -0.00020 -0.00003 2.05110 R7 2.85499 -0.00008 -0.00033 0.00014 -0.00018 2.85481 R8 2.48845 -0.00024 -0.00024 -0.00008 -0.00032 2.48812 R9 2.03487 0.00001 -0.00010 0.00013 0.00003 2.03490 R10 2.02845 -0.00001 -0.00001 -0.00001 -0.00002 2.02843 R11 2.02717 0.00000 -0.00004 0.00006 0.00002 2.02719 R12 2.48795 -0.00027 -0.00037 -0.00002 -0.00039 2.48756 R13 2.03083 0.00001 0.00007 -0.00005 0.00002 2.03085 R14 2.02855 0.00000 0.00003 -0.00002 0.00001 2.02856 R15 2.03111 0.00000 0.00000 0.00001 0.00001 2.03112 A1 1.90215 -0.00004 0.00002 -0.00030 -0.00028 1.90187 A2 1.89334 0.00001 0.00009 -0.00007 0.00002 1.89336 A3 2.02179 0.00001 0.00024 -0.00012 0.00012 2.02192 A4 1.85968 0.00000 -0.00021 0.00015 -0.00006 1.85961 A5 1.88185 0.00003 0.00002 0.00009 0.00011 1.88196 A6 1.89855 -0.00002 -0.00020 0.00027 0.00007 1.89862 A7 1.89635 0.00004 0.00023 0.00018 0.00041 1.89676 A8 1.91111 -0.00001 0.00010 -0.00039 -0.00029 1.91082 A9 1.95412 -0.00002 0.00033 -0.00017 0.00017 1.95428 A10 1.86915 -0.00001 -0.00048 0.00032 -0.00016 1.86899 A11 1.90603 0.00000 0.00024 -0.00010 0.00014 1.90617 A12 1.92490 0.00000 -0.00046 0.00018 -0.00027 1.92463 A13 2.22072 -0.00006 -0.00025 0.00004 -0.00020 2.22052 A14 1.99214 0.00007 0.00044 -0.00019 0.00026 1.99240 A15 2.07001 -0.00001 -0.00023 0.00015 -0.00008 2.06994 A16 2.11397 0.00002 0.00011 0.00005 0.00016 2.11413 A17 2.14564 -0.00002 0.00009 -0.00016 -0.00007 2.14558 A18 2.02357 0.00000 -0.00020 0.00011 -0.00010 2.02348 A19 2.16965 0.00000 0.00039 -0.00035 0.00004 2.16969 A20 2.02297 -0.00002 -0.00040 0.00027 -0.00014 2.02284 A21 2.09041 0.00002 0.00002 0.00007 0.00009 2.09050 A22 2.12516 0.00000 0.00004 -0.00001 0.00003 2.12519 A23 2.12870 0.00001 0.00017 -0.00004 0.00013 2.12883 A24 2.02932 -0.00002 -0.00021 0.00005 -0.00016 2.02916 D1 -0.81016 0.00001 -0.00037 -0.00038 -0.00075 -0.81092 D2 1.22588 0.00001 -0.00076 -0.00011 -0.00087 1.22501 D3 -2.91675 -0.00001 -0.00104 -0.00027 -0.00131 -2.91806 D4 1.20803 0.00000 -0.00056 -0.00041 -0.00096 1.20707 D5 -3.03910 0.00000 -0.00094 -0.00014 -0.00108 -3.04019 D6 -0.89855 -0.00002 -0.00123 -0.00030 -0.00152 -0.90007 D7 -2.93512 -0.00001 -0.00058 -0.00019 -0.00077 -2.93589 D8 -0.89908 -0.00001 -0.00097 0.00008 -0.00089 -0.89997 D9 1.24147 -0.00003 -0.00125 -0.00008 -0.00133 1.24015 D10 0.24897 0.00000 0.00048 -0.00106 -0.00057 0.24839 D11 -2.91992 -0.00003 -0.00053 -0.00101 -0.00154 -2.92145 D12 -1.88678 0.00002 0.00027 -0.00066 -0.00038 -1.88716 D13 1.22753 -0.00002 -0.00074 -0.00061 -0.00134 1.22618 D14 2.38624 0.00001 0.00061 -0.00102 -0.00040 2.38583 D15 -0.78265 -0.00003 -0.00040 -0.00097 -0.00137 -0.78401 D16 2.11025 0.00003 0.00233 0.00157 0.00390 2.11415 D17 -1.01241 0.00003 0.00183 0.00234 0.00417 -1.00824 D18 0.00929 -0.00001 0.00166 0.00153 0.00318 0.01247 D19 -3.11337 -0.00001 0.00117 0.00229 0.00346 -3.10991 D20 -2.04025 0.00000 0.00236 0.00109 0.00345 -2.03679 D21 1.12028 0.00000 0.00187 0.00186 0.00373 1.12401 D22 3.11628 -0.00009 -0.00120 -0.00094 -0.00214 3.11414 D23 -0.02519 0.00005 0.00039 0.00070 0.00109 -0.02410 D24 0.00305 -0.00005 -0.00015 -0.00099 -0.00114 0.00191 D25 -3.13841 0.00009 0.00143 0.00065 0.00208 -3.13633 D26 -3.12840 -0.00003 -0.00093 0.00041 -0.00052 -3.12892 D27 0.01394 0.00000 -0.00055 0.00038 -0.00017 0.01377 D28 -0.00643 -0.00003 -0.00042 -0.00038 -0.00080 -0.00724 D29 3.13591 0.00000 -0.00005 -0.00041 -0.00045 3.13545 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.007981 0.001800 NO RMS Displacement 0.002089 0.001200 NO Predicted change in Energy=-6.245249D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680491 1.683422 -0.020479 2 6 0 -0.925546 0.753807 -1.230822 3 1 0 0.330119 2.082246 -0.079737 4 1 0 -1.352912 2.532357 -0.096859 5 1 0 -0.575941 1.252524 -2.128143 6 1 0 -0.335695 -0.150325 -1.118109 7 6 0 -0.849412 1.048400 1.345333 8 6 0 -0.922902 -0.236607 1.622718 9 1 0 -0.885263 1.754008 2.157972 10 1 0 -1.018424 -0.581285 2.634775 11 1 0 -0.889195 -0.998868 0.868662 12 6 0 -2.387442 0.408444 -1.391427 13 6 0 -3.097654 0.669633 -2.468545 14 1 0 -2.853390 -0.065364 -0.546835 15 1 0 -4.138617 0.415861 -2.534331 16 1 0 -2.669144 1.147196 -3.330842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545692 0.000000 3 H 1.088073 2.160194 0.000000 4 H 1.085668 2.152151 1.742265 0.000000 5 H 2.153799 1.084494 2.388588 2.523444 0.000000 6 H 2.164787 1.085396 2.550666 3.045401 1.745243 7 C 1.515662 2.594061 2.119187 2.129685 3.490199 8 C 2.538773 3.020532 3.137752 3.287707 4.050537 9 H 2.189192 3.533546 2.567535 2.430799 4.326424 10 H 3.506205 4.090714 4.035039 4.155536 5.122893 11 H 2.833515 2.735147 3.446658 3.690097 3.761348 12 C 2.533525 1.510699 3.450693 2.693913 2.129967 13 C 3.586569 2.501419 4.410386 3.484073 2.610493 14 H 2.838449 2.203512 3.868480 3.033491 3.069876 15 H 4.459237 3.483844 5.363904 4.263916 3.682072 16 H 3.898818 2.757711 4.521015 3.756299 2.416418 6 7 8 9 10 6 H 0.000000 7 C 2.787364 0.000000 8 C 2.804352 1.316657 0.000000 9 H 3.828997 1.076824 2.061664 0.000000 10 H 3.838748 2.084970 1.073400 2.387188 0.000000 11 H 2.230168 2.102405 1.072743 3.039845 1.819404 12 C 2.143966 3.203893 3.412629 4.082317 4.366243 13 C 3.181891 4.443391 4.721149 5.241679 5.650829 14 H 2.583092 2.972658 2.909136 3.807836 3.708897 15 H 4.097373 5.125501 5.295998 5.864525 6.119605 16 H 3.467669 5.018744 5.431576 5.803234 6.426593 11 12 13 14 15 11 H 0.000000 12 C 3.055041 0.000000 13 C 4.335682 1.316361 0.000000 14 H 2.594827 1.074680 2.071921 0.000000 15 H 4.913305 2.091148 1.073467 2.415269 0.000000 16 H 5.040797 2.094383 1.074822 3.042193 1.824454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655779 1.090763 -0.206546 2 6 0 0.507003 0.573921 0.670936 3 1 0 -1.066833 1.991116 0.245453 4 1 0 -0.254396 1.384754 -1.171500 5 1 0 1.147874 1.410703 0.926292 6 1 0 0.110859 0.180045 1.601536 7 6 0 -1.798242 0.119816 -0.428514 8 6 0 -2.038452 -0.992391 0.233967 9 1 0 -2.483381 0.415577 -1.204825 10 1 0 -2.895986 -1.597772 0.009608 11 1 0 -1.405376 -1.349609 1.022884 12 6 0 1.324585 -0.480358 -0.037772 13 6 0 2.614457 -0.380134 -0.280651 14 1 0 0.785281 -1.349343 -0.367852 15 1 0 3.153524 -1.150580 -0.798485 16 1 0 3.186997 0.475406 0.028366 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3689820 1.9586831 1.7381960 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 219.2085847560 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\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 1\gauche hexadiene\Gauche 5\Gauche5_OPT_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000249 -0.000113 -0.000158 Ang= 0.04 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) = -231.689615732 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 -0.000003808 0.000008196 0.000016334 2 6 -0.000009364 -0.000038939 -0.000012726 3 1 -0.000000225 -0.000001135 -0.000000140 4 1 -0.000001635 -0.000004681 0.000003544 5 1 -0.000002253 0.000000558 0.000013948 6 1 0.000010776 -0.000002669 0.000002933 7 6 -0.000018940 0.000030053 -0.000020440 8 6 0.000049706 -0.000016375 0.000006935 9 1 0.000009567 -0.000006394 -0.000002958 10 1 -0.000021388 -0.000000006 -0.000006486 11 1 -0.000011999 0.000003422 0.000001743 12 6 -0.000004019 0.000046713 0.000016854 13 6 0.000000880 -0.000000578 -0.000007468 14 1 0.000009559 -0.000010012 -0.000004992 15 1 -0.000002136 -0.000006311 -0.000007760 16 1 -0.000004719 -0.000001841 0.000000679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049706 RMS 0.000014886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024366 RMS 0.000007172 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 5 6 7 8 9 DE= -5.30D-07 DEPred=-6.25D-07 R= 8.49D-01 Trust test= 8.49D-01 RLast= 1.06D-02 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00228 0.00622 0.01373 0.02035 Eigenvalues --- 0.02621 0.02713 0.02758 0.03733 0.04201 Eigenvalues --- 0.04596 0.05100 0.05344 0.09082 0.09785 Eigenvalues --- 0.12630 0.13613 0.14458 0.15960 0.16000 Eigenvalues --- 0.16008 0.16022 0.16254 0.20518 0.22155 Eigenvalues --- 0.23025 0.25698 0.27770 0.28308 0.33657 Eigenvalues --- 0.36681 0.37090 0.37222 0.37230 0.37230 Eigenvalues --- 0.37238 0.37253 0.37283 0.37405 0.37996 Eigenvalues --- 0.54150 0.65443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.24304873D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79646 0.14496 0.03833 0.01580 0.00444 Iteration 1 RMS(Cart)= 0.00033431 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92093 0.00001 -0.00010 0.00013 0.00003 2.92097 R2 2.05616 0.00000 0.00001 0.00000 0.00001 2.05617 R3 2.05162 0.00000 0.00002 -0.00003 -0.00001 2.05161 R4 2.86419 -0.00002 0.00000 -0.00007 -0.00007 2.86411 R5 2.04940 -0.00001 0.00000 -0.00002 -0.00002 2.04938 R6 2.05110 0.00001 0.00004 -0.00002 0.00002 2.05112 R7 2.85481 -0.00001 -0.00001 -0.00003 -0.00004 2.85477 R8 2.48812 0.00001 0.00004 -0.00006 -0.00002 2.48810 R9 2.03490 -0.00001 -0.00002 0.00001 -0.00001 2.03489 R10 2.02843 0.00000 0.00000 -0.00001 -0.00001 2.02842 R11 2.02719 0.00000 -0.00001 0.00000 -0.00001 2.02718 R12 2.48756 0.00001 0.00003 -0.00006 -0.00002 2.48754 R13 2.03085 0.00000 0.00001 -0.00001 0.00000 2.03085 R14 2.02856 0.00000 0.00000 0.00001 0.00001 2.02857 R15 2.03112 0.00000 0.00000 -0.00001 -0.00001 2.03111 A1 1.90187 0.00000 0.00005 -0.00008 -0.00002 1.90184 A2 1.89336 0.00000 0.00002 0.00000 0.00002 1.89338 A3 2.02192 -0.00001 0.00001 -0.00002 -0.00001 2.02190 A4 1.85961 0.00000 -0.00004 0.00007 0.00003 1.85964 A5 1.88196 0.00000 0.00000 -0.00001 -0.00001 1.88195 A6 1.89862 0.00000 -0.00004 0.00005 0.00000 1.89862 A7 1.89676 -0.00001 -0.00005 0.00001 -0.00005 1.89671 A8 1.91082 0.00000 0.00008 -0.00010 -0.00002 1.91080 A9 1.95428 0.00000 0.00003 -0.00004 0.00000 1.95428 A10 1.86899 0.00000 -0.00006 0.00006 0.00000 1.86899 A11 1.90617 0.00000 0.00001 -0.00002 -0.00001 1.90616 A12 1.92463 0.00001 -0.00001 0.00009 0.00008 1.92471 A13 2.22052 -0.00001 0.00000 -0.00003 -0.00003 2.22049 A14 1.99240 0.00001 0.00001 0.00003 0.00004 1.99244 A15 2.06994 0.00000 -0.00001 0.00000 -0.00001 2.06992 A16 2.11413 0.00000 -0.00001 0.00003 0.00003 2.11415 A17 2.14558 0.00000 0.00003 -0.00004 -0.00001 2.14557 A18 2.02348 0.00000 -0.00002 0.00001 -0.00002 2.02346 A19 2.16969 0.00001 0.00006 -0.00003 0.00003 2.16972 A20 2.02284 -0.00001 -0.00005 0.00001 -0.00005 2.02279 A21 2.09050 0.00000 -0.00001 0.00004 0.00003 2.09053 A22 2.12519 0.00000 0.00001 0.00002 0.00002 2.12521 A23 2.12883 0.00000 0.00001 0.00001 0.00002 2.12885 A24 2.02916 -0.00001 -0.00001 -0.00003 -0.00004 2.02912 D1 -0.81092 0.00000 0.00000 0.00035 0.00035 -0.81057 D2 1.22501 0.00000 -0.00005 0.00036 0.00031 1.22532 D3 -2.91806 0.00000 0.00001 0.00039 0.00040 -2.91767 D4 1.20707 0.00000 0.00000 0.00039 0.00038 1.20745 D5 -3.04019 0.00000 -0.00006 0.00040 0.00035 -3.03984 D6 -0.90007 0.00001 0.00000 0.00043 0.00043 -0.89964 D7 -2.93589 0.00000 -0.00004 0.00043 0.00039 -2.93550 D8 -0.89997 0.00000 -0.00010 0.00045 0.00036 -0.89961 D9 1.24015 0.00001 -0.00003 0.00047 0.00044 1.24059 D10 0.24839 0.00000 0.00027 -0.00058 -0.00031 0.24808 D11 -2.92145 0.00000 0.00017 -0.00058 -0.00041 -2.92186 D12 -1.88716 0.00000 0.00019 -0.00046 -0.00026 -1.88742 D13 1.22618 0.00000 0.00010 -0.00046 -0.00036 1.22582 D14 2.38583 0.00000 0.00026 -0.00056 -0.00030 2.38554 D15 -0.78401 0.00000 0.00017 -0.00056 -0.00039 -0.78440 D16 2.11415 0.00000 -0.00025 0.00074 0.00049 2.11464 D17 -1.00824 -0.00001 -0.00045 0.00022 -0.00023 -1.00847 D18 0.01247 0.00001 -0.00021 0.00077 0.00056 0.01303 D19 -3.10991 0.00000 -0.00041 0.00025 -0.00017 -3.11008 D20 -2.03679 0.00000 -0.00014 0.00066 0.00052 -2.03628 D21 1.12401 -0.00001 -0.00034 0.00013 -0.00020 1.12380 D22 3.11414 0.00002 0.00016 0.00026 0.00042 3.11456 D23 -0.02410 -0.00001 -0.00025 -0.00001 -0.00025 -0.02435 D24 0.00191 0.00002 0.00026 0.00026 0.00052 0.00243 D25 -3.13633 -0.00001 -0.00015 0.00000 -0.00015 -3.13649 D26 -3.12892 -0.00001 -0.00009 -0.00053 -0.00062 -3.12954 D27 0.01377 -0.00001 -0.00009 -0.00029 -0.00038 0.01339 D28 -0.00724 0.00000 0.00012 0.00001 0.00013 -0.00711 D29 3.13545 0.00001 0.00012 0.00025 0.00037 3.13582 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001379 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-3.411730D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5457 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0857 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5157 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0845 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0854 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5107 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3167 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0727 -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) 108.9689 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4814 -DE/DX = 0.0 ! ! A3 A(2,1,7) 115.8474 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.5481 -DE/DX = 0.0 ! ! A5 A(3,1,7) 107.8282 -DE/DX = 0.0 ! ! A6 A(4,1,7) 108.7829 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.6761 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.482 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.9723 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.0855 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.2153 -DE/DX = 0.0 ! ! A12 A(6,2,12) 110.2731 -DE/DX = 0.0 ! ! A13 A(1,7,8) 127.2265 -DE/DX = 0.0 ! ! A14 A(1,7,9) 114.156 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.5986 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.1306 -DE/DX = 0.0 ! ! A17 A(7,8,11) 122.9325 -DE/DX = 0.0 ! ! A18 A(10,8,11) 115.9366 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.3139 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.9001 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7769 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7645 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9732 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2623 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -46.4622 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 70.1879 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -167.1927 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 69.16 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -174.1899 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -51.5705 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -168.2143 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -51.5642 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 71.0552 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 14.2318 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -167.387 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -108.1262 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 70.255 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 136.6982 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -44.9206 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 121.1316 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -57.7678 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 0.7144 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -178.185 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -116.6997 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 64.4009 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 178.4271 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -1.3808 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.1094 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.6985 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) -179.274 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) 0.789 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.4147 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.6483 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680491 1.683422 -0.020479 2 6 0 -0.925546 0.753807 -1.230822 3 1 0 0.330119 2.082246 -0.079737 4 1 0 -1.352912 2.532357 -0.096859 5 1 0 -0.575941 1.252524 -2.128143 6 1 0 -0.335695 -0.150325 -1.118109 7 6 0 -0.849412 1.048400 1.345333 8 6 0 -0.922902 -0.236607 1.622718 9 1 0 -0.885263 1.754008 2.157972 10 1 0 -1.018424 -0.581285 2.634775 11 1 0 -0.889195 -0.998868 0.868662 12 6 0 -2.387442 0.408444 -1.391427 13 6 0 -3.097654 0.669633 -2.468545 14 1 0 -2.853390 -0.065364 -0.546835 15 1 0 -4.138617 0.415861 -2.534331 16 1 0 -2.669144 1.147196 -3.330842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545692 0.000000 3 H 1.088073 2.160194 0.000000 4 H 1.085668 2.152151 1.742265 0.000000 5 H 2.153799 1.084494 2.388588 2.523444 0.000000 6 H 2.164787 1.085396 2.550666 3.045401 1.745243 7 C 1.515662 2.594061 2.119187 2.129685 3.490199 8 C 2.538773 3.020532 3.137752 3.287707 4.050537 9 H 2.189192 3.533546 2.567535 2.430799 4.326424 10 H 3.506205 4.090714 4.035039 4.155536 5.122893 11 H 2.833515 2.735147 3.446658 3.690097 3.761348 12 C 2.533525 1.510699 3.450693 2.693913 2.129967 13 C 3.586569 2.501419 4.410386 3.484073 2.610493 14 H 2.838449 2.203512 3.868480 3.033491 3.069876 15 H 4.459237 3.483844 5.363904 4.263916 3.682072 16 H 3.898818 2.757711 4.521015 3.756299 2.416418 6 7 8 9 10 6 H 0.000000 7 C 2.787364 0.000000 8 C 2.804352 1.316657 0.000000 9 H 3.828997 1.076824 2.061664 0.000000 10 H 3.838748 2.084970 1.073400 2.387188 0.000000 11 H 2.230168 2.102405 1.072743 3.039845 1.819404 12 C 2.143966 3.203893 3.412629 4.082317 4.366243 13 C 3.181891 4.443391 4.721149 5.241679 5.650829 14 H 2.583092 2.972658 2.909136 3.807836 3.708897 15 H 4.097373 5.125501 5.295998 5.864525 6.119605 16 H 3.467669 5.018744 5.431576 5.803234 6.426593 11 12 13 14 15 11 H 0.000000 12 C 3.055041 0.000000 13 C 4.335682 1.316361 0.000000 14 H 2.594827 1.074680 2.071921 0.000000 15 H 4.913305 2.091148 1.073467 2.415269 0.000000 16 H 5.040797 2.094383 1.074822 3.042193 1.824454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655779 1.090763 -0.206546 2 6 0 0.507003 0.573921 0.670936 3 1 0 -1.066833 1.991116 0.245453 4 1 0 -0.254396 1.384754 -1.171500 5 1 0 1.147874 1.410703 0.926292 6 1 0 0.110859 0.180045 1.601536 7 6 0 -1.798242 0.119816 -0.428514 8 6 0 -2.038452 -0.992391 0.233967 9 1 0 -2.483381 0.415577 -1.204825 10 1 0 -2.895986 -1.597772 0.009608 11 1 0 -1.405376 -1.349609 1.022884 12 6 0 1.324585 -0.480358 -0.037772 13 6 0 2.614457 -0.380134 -0.280651 14 1 0 0.785281 -1.349343 -0.367852 15 1 0 3.153524 -1.150580 -0.798485 16 1 0 3.186997 0.475406 0.028366 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3689820 1.9586831 1.7381960 ********************************************************************** 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 -- -11.17558 -11.17041 -11.16843 -11.16731 -11.15740 Alpha occ. eigenvalues -- -11.15442 -1.10016 -1.04826 -0.97539 -0.87752 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66512 -0.62567 -0.60941 Alpha occ. eigenvalues -- -0.59613 -0.55349 -0.52493 -0.50017 -0.47583 Alpha occ. eigenvalues -- -0.46444 -0.36534 -0.35641 Alpha virt. eigenvalues -- 0.18845 0.19533 0.27459 0.29110 0.30967 Alpha virt. eigenvalues -- 0.32086 0.33600 0.35593 0.37045 0.38339 Alpha virt. eigenvalues -- 0.38584 0.40856 0.42000 0.51299 0.51741 Alpha virt. eigenvalues -- 0.59880 0.62281 0.84387 0.91481 0.93318 Alpha virt. eigenvalues -- 0.96473 0.98611 1.01177 1.03128 1.05964 Alpha virt. eigenvalues -- 1.07265 1.10382 1.11518 1.12184 1.13778 Alpha virt. eigenvalues -- 1.18129 1.20418 1.30081 1.33295 1.33920 Alpha virt. eigenvalues -- 1.37844 1.39153 1.39466 1.40808 1.43767 Alpha virt. eigenvalues -- 1.45595 1.47225 1.59945 1.64420 1.66549 Alpha virt. eigenvalues -- 1.73586 1.75848 1.99734 2.06058 2.29489 Alpha virt. eigenvalues -- 2.54702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452411 0.254589 0.384874 0.381807 -0.039836 -0.046598 2 C 0.254589 5.435301 -0.039096 -0.042949 0.396046 0.384663 3 H 0.384874 -0.039096 0.502876 -0.026780 -0.002521 -0.000847 4 H 0.381807 -0.042949 -0.026780 0.505617 -0.000660 0.003361 5 H -0.039836 0.396046 -0.002521 -0.000660 0.491214 -0.023896 6 H -0.046598 0.384663 -0.000847 0.003361 -0.023896 0.507691 7 C 0.264603 -0.071673 -0.049779 -0.047581 0.003142 -0.002214 8 C -0.069930 -0.004262 -0.000079 0.001863 -0.000040 0.000830 9 H -0.040839 0.002176 0.000128 -0.001427 -0.000028 0.000005 10 H 0.002439 0.000041 -0.000059 -0.000046 0.000000 -0.000023 11 H -0.002592 -0.000061 0.000066 0.000039 0.000021 0.001450 12 C -0.092494 0.270671 0.003914 -0.001033 -0.051084 -0.047954 13 C 0.000543 -0.080316 -0.000017 0.000799 0.001763 0.000438 14 H -0.001412 -0.037754 0.000018 0.000056 0.002104 -0.000477 15 H -0.000076 0.002684 0.000001 -0.000012 0.000067 -0.000063 16 H 0.000034 -0.001779 -0.000002 0.000054 0.002423 0.000082 7 8 9 10 11 12 1 C 0.264603 -0.069930 -0.040839 0.002439 -0.002592 -0.092494 2 C -0.071673 -0.004262 0.002176 0.000041 -0.000061 0.270671 3 H -0.049779 -0.000079 0.000128 -0.000059 0.000066 0.003914 4 H -0.047581 0.001863 -0.001427 -0.000046 0.000039 -0.001033 5 H 0.003142 -0.000040 -0.000028 0.000000 0.000021 -0.051084 6 H -0.002214 0.000830 0.000005 -0.000023 0.001450 -0.047954 7 C 5.257822 0.543300 0.403746 -0.051110 -0.051212 0.001982 8 C 0.543300 5.213218 -0.045094 0.397769 0.398278 -0.000785 9 H 0.403746 -0.045094 0.460171 -0.002687 0.002263 -0.000077 10 H -0.051110 0.397769 -0.002687 0.463657 -0.022113 -0.000007 11 H -0.051212 0.398278 0.002263 -0.022113 0.465366 -0.000088 12 C 0.001982 -0.000785 -0.000077 -0.000007 -0.000088 5.292505 13 C 0.000151 0.000082 0.000000 0.000000 0.000026 0.543228 14 H 0.002488 0.001915 -0.000002 0.000035 0.000118 0.396220 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051679 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054725 13 14 15 16 1 C 0.000543 -0.001412 -0.000076 0.000034 2 C -0.080316 -0.037754 0.002684 -0.001779 3 H -0.000017 0.000018 0.000001 -0.000002 4 H 0.000799 0.000056 -0.000012 0.000054 5 H 0.001763 0.002104 0.000067 0.002423 6 H 0.000438 -0.000477 -0.000063 0.000082 7 C 0.000151 0.002488 0.000001 -0.000001 8 C 0.000082 0.001915 0.000000 0.000000 9 H 0.000000 -0.000002 0.000000 0.000000 10 H 0.000000 0.000035 0.000000 0.000000 11 H 0.000026 0.000118 0.000000 0.000000 12 C 0.543228 0.396220 -0.051679 -0.054725 13 C 5.197658 -0.039353 0.396618 0.399624 14 H -0.039353 0.440899 -0.001927 0.002184 15 H 0.396618 -0.001927 0.467613 -0.021926 16 H 0.399624 0.002184 -0.021926 0.472492 Mulliken charges: 1 1 C -0.447523 2 C -0.468280 3 H 0.227305 4 H 0.226893 5 H 0.221285 6 H 0.223552 7 C -0.203663 8 C -0.437067 9 H 0.221665 10 H 0.212105 11 H 0.208439 12 C -0.208595 13 C -0.421245 14 H 0.234889 15 H 0.208698 16 H 0.201541 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006675 2 C -0.023442 7 C 0.018001 8 C -0.016522 12 C 0.026295 13 C -0.011006 Electronic spatial extent (au): = 750.5779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2284 Y= 0.3786 Z= -0.0427 Tot= 0.4442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7199 YY= -37.6421 ZZ= -40.0106 XY= 0.8795 XZ= 0.6966 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0710 YY= 1.1488 ZZ= -1.2197 XY= 0.8795 XZ= 0.6966 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4451 YYY= 0.5180 ZZZ= 0.6889 XYY= -1.0212 XXY= -1.1205 XXZ= -6.7558 XZZ= -2.3414 YZZ= 0.7189 YYZ= 0.3014 XYZ= 4.2531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0250 YYYY= -195.5537 ZZZZ= -100.9012 XXXY= 13.6818 XXXZ= 6.6210 YYYX= 2.3307 YYYZ= 2.2298 ZZZX= 2.7124 ZZZY= -2.5358 XXYY= -146.2553 XXZZ= -145.7329 YYZZ= -49.1556 XXYZ= 6.1488 YYXZ= -3.9376 ZZXY= -1.4477 N-N= 2.192085847560D+02 E-N=-9.766049228337D+02 KE= 2.312730361245D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RHF|3-21G|C6H10|PEW11|18-Mar-2014| 0||# opt hf/3-21g geom=connectivity||Gauche5_OPT_3-21G||0,1|C,-0.68049 05029,1.6834217734,-0.0204792504|C,-0.9255458928,0.7538074873,-1.23082 19386|H,0.3301191356,2.0822455685,-0.0797367155|H,-1.3529115474,2.5323 572144,-0.0968590086|H,-0.5759412943,1.2525243425,-2.1281428969|H,-0.3 356948783,-0.1503248959,-1.1181094744|C,-0.8494122658,1.0484000806,1.3 453328758|C,-0.922901675,-0.2366069275,1.6227175674|H,-0.8852631706,1. 7540075604,2.1579719285|H,-1.0184235795,-0.5812853474,2.6347749052|H,- 0.8891952651,-0.9988682514,0.8686620554|C,-2.3874421943,0.408444272,-1 .3914266193|C,-3.0976541322,0.6696333608,-2.4685452539|H,-2.8533903829 ,-0.0653638199,-0.546835046|H,-4.1386172058,0.4158614211,-2.5343305048 |H,-2.6691435486,1.1471957911,-3.3308415839||Version=EM64W-G09RevD.01| State=1-A|HF=-231.6896157|RMSD=4.117e-009|RMSF=1.489e-005|Dipole=0.115 5032,0.1236277,0.0437594|Quadrupole=-0.8011012,0.1514882,0.6496131,0.6 986287,-0.347733,-0.5663576|PG=C01 [X(C6H10)]||@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 15:03:34 2014.