Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1364. 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-Jan-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_gauche3.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.89664 -1.90967 1.10997 H -1.58375 -2.89892 1.37148 H -2.87671 -1.57264 1.37602 C -1.0559 -1.08214 0.44296 H -0.07584 -1.41916 0.1769 C -1.50624 0.34164 0.06658 H -2.48823 0.51892 0.4528 H -0.82493 1.05328 0.48407 C -1.5238 0.48604 -1.46653 H -1.70525 1.50801 -1.72646 H -0.5792 0.17909 -1.86454 C -2.63975 -0.39864 -2.05271 H -2.62852 -1.4547 -1.88096 C -3.63596 0.15581 -2.78533 H -3.65254 1.21125 -2.96046 H -4.40858 -0.464 -3.19004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.8865 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.2269 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 2.8 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 122.8 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -117.2 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -177.2 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -57.2 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 62.8 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -172.3 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -52.3 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 67.7 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 67.7 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -172.3 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -52.3 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -52.3 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 67.7 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -172.3 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -59.2 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 120.8 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -179.2 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 0.8 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 60.8 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -119.2 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 -1.896644 -1.909670 1.109972 2 1 0 -1.583750 -2.898918 1.371479 3 1 0 -2.876711 -1.572644 1.376023 4 6 0 -1.055902 -1.082138 0.442955 5 1 0 -0.075836 -1.419164 0.176905 6 6 0 -1.506236 0.341639 0.066581 7 1 0 -2.488227 0.518918 0.452800 8 1 0 -0.824932 1.053276 0.484071 9 6 0 -1.523803 0.486042 -1.466533 10 1 0 -1.705245 1.508008 -1.726464 11 1 0 -0.579202 0.179088 -1.864538 12 6 0 -2.639750 -0.398637 -2.052712 13 1 0 -2.628521 -1.454704 -1.880961 14 6 0 -3.635956 0.155806 -2.785332 15 1 0 -3.652537 1.211247 -2.960458 16 1 0 -4.408584 -0.464001 -3.190037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.103938 2.427032 3.050630 1.070000 0.000000 6 C 2.511867 3.494278 2.693941 1.540000 2.271265 7 H 2.584547 3.652896 2.319028 2.148263 3.106753 8 H 3.212377 4.121060 3.449758 2.148263 2.601626 9 C 3.537913 4.417676 3.761472 2.514810 2.902983 10 H 4.445507 5.388229 4.526387 3.440478 3.853067 11 H 3.866041 4.577668 4.341468 2.672538 2.641074 12 C 3.583015 4.369396 3.631895 3.033826 3.547720 13 H 3.112607 3.708863 3.268555 2.830639 3.279066 14 C 4.739704 5.551754 4.569559 4.314049 4.891813 15 H 5.421410 6.319732 5.211240 4.856475 5.436441 16 H 5.185545 5.892023 4.942128 4.982088 5.569680 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.518045 2.422437 1.070000 0.000000 11 H 2.148263 3.021575 2.518045 1.070000 1.747303 12 C 2.514809 2.672537 3.440477 1.540000 2.148263 13 H 2.877375 3.059624 3.890536 2.271265 3.107084 14 C 3.564218 3.454653 4.404124 2.511867 2.584047 15 H 3.811271 3.672228 4.459269 2.699859 2.324382 16 H 4.436016 4.233693 5.351987 3.492135 3.652247 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.620926 1.070000 0.000000 14 C 3.192515 1.355200 2.103938 0.000000 15 H 3.422248 2.107479 3.053066 1.070000 0.000000 16 H 4.103008 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.211872 -0.998662 0.159840 2 1 0 2.934398 -1.542156 -0.412411 3 1 0 1.903436 -1.366080 1.116277 4 6 0 1.686068 0.153448 -0.322590 5 1 0 1.994503 0.520866 -1.279027 6 6 0 0.646171 0.935672 0.501023 7 1 0 0.497604 0.449183 1.442382 8 1 0 0.998606 1.932351 0.666316 9 6 0 -0.687145 0.983606 -0.268115 10 1 0 -1.367184 1.637032 0.237336 11 1 0 -0.514073 1.346665 -1.259646 12 6 0 -1.290806 -0.431441 -0.337660 13 1 0 -0.740350 -1.223769 -0.800385 14 6 0 -2.516810 -0.676610 0.185191 15 1 0 -3.072010 0.111672 0.649158 16 1 0 -2.931026 -1.661846 0.133866 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7391753 1.9931996 1.6991724 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4667979567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723071. 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) = -231.684486793 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17895 -11.17331 -11.16596 -11.16566 -11.16182 Alpha occ. eigenvalues -- -11.15683 -1.09520 -1.03719 -0.97093 -0.85826 Alpha occ. eigenvalues -- -0.76821 -0.75255 -0.65092 -0.63567 -0.59486 Alpha occ. eigenvalues -- -0.59252 -0.54808 -0.52695 -0.50898 -0.47428 Alpha occ. eigenvalues -- -0.46600 -0.35941 -0.34602 Alpha virt. eigenvalues -- 0.17688 0.18960 0.29566 0.29900 0.30487 Alpha virt. eigenvalues -- 0.31281 0.32990 0.36110 0.37053 0.37489 Alpha virt. eigenvalues -- 0.38227 0.38903 0.43524 0.49400 0.50716 Alpha virt. eigenvalues -- 0.57782 0.58435 0.87632 0.88374 0.94850 Alpha virt. eigenvalues -- 0.95882 0.97266 1.01539 1.02056 1.02994 Alpha virt. eigenvalues -- 1.08482 1.09649 1.09850 1.10060 1.13783 Alpha virt. eigenvalues -- 1.16827 1.19309 1.30146 1.32454 1.35553 Alpha virt. eigenvalues -- 1.35983 1.38897 1.39381 1.40415 1.44612 Alpha virt. eigenvalues -- 1.45610 1.52115 1.58575 1.64226 1.65567 Alpha virt. eigenvalues -- 1.75304 1.78437 2.00510 2.08080 2.32353 Alpha virt. eigenvalues -- 2.48060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214788 0.393324 0.399105 0.531740 -0.039086 -0.084284 2 H 0.393324 0.465149 -0.018749 -0.051351 -0.001202 0.002631 3 H 0.399105 -0.018749 0.458692 -0.053233 0.001984 -0.001922 4 C 0.531740 -0.051351 -0.053233 5.302826 0.396794 0.282462 5 H -0.039086 -0.001202 0.001984 0.396794 0.446953 -0.031663 6 C -0.084284 0.002631 -0.001922 0.282462 -0.031663 5.457222 7 H 0.001144 0.000092 0.002180 -0.046173 0.001697 0.390642 8 H 0.001229 -0.000060 0.000080 -0.045158 -0.000266 0.385899 9 C 0.001268 -0.000081 0.000023 -0.097715 -0.000167 0.235275 10 H -0.000063 0.000001 -0.000001 0.003868 -0.000029 -0.039981 11 H 0.000186 0.000001 0.000006 -0.002175 0.001579 -0.048292 12 C -0.000069 0.000005 0.000134 -0.001995 0.000170 -0.097106 13 H 0.001987 0.000045 0.000038 0.004353 0.000061 -0.001309 14 C 0.000072 0.000000 0.000008 0.000219 0.000000 0.001123 15 H -0.000001 0.000000 0.000000 -0.000003 0.000000 0.000030 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000078 7 8 9 10 11 12 1 C 0.001144 0.001229 0.001268 -0.000063 0.000186 -0.000069 2 H 0.000092 -0.000060 -0.000081 0.000001 0.000001 0.000005 3 H 0.002180 0.000080 0.000023 -0.000001 0.000006 0.000134 4 C -0.046173 -0.045158 -0.097715 0.003868 -0.002175 -0.001995 5 H 0.001697 -0.000266 -0.000167 -0.000029 0.001579 0.000170 6 C 0.390642 0.385899 0.235275 -0.039981 -0.048292 -0.097106 7 H 0.481179 -0.021209 -0.043290 -0.000605 0.003302 -0.000498 8 H -0.021209 0.498309 -0.045263 -0.002058 -0.000387 0.004303 9 C -0.043290 -0.045263 5.464140 0.394502 0.384076 0.279433 10 H -0.000605 -0.002058 0.394502 0.484688 -0.021957 -0.046154 11 H 0.003302 -0.000387 0.384076 -0.021957 0.506937 -0.046685 12 C -0.000498 0.004303 0.279433 -0.046154 -0.046685 5.302164 13 H 0.000333 0.000017 -0.031530 0.001684 0.000154 0.393478 14 C 0.001081 -0.000039 -0.084156 0.001111 0.000908 0.533674 15 H 0.000058 -0.000002 -0.001813 0.002233 0.000103 -0.053244 16 H -0.000013 0.000001 0.002698 0.000088 -0.000064 -0.051938 13 14 15 16 1 C 0.001987 0.000072 -0.000001 0.000000 2 H 0.000045 0.000000 0.000000 0.000000 3 H 0.000038 0.000008 0.000000 0.000000 4 C 0.004353 0.000219 -0.000003 0.000001 5 H 0.000061 0.000000 0.000000 0.000000 6 C -0.001309 0.001123 0.000030 -0.000078 7 H 0.000333 0.001081 0.000058 -0.000013 8 H 0.000017 -0.000039 -0.000002 0.000001 9 C -0.031530 -0.084156 -0.001813 0.002698 10 H 0.001684 0.001111 0.002233 0.000088 11 H 0.000154 0.000908 0.000103 -0.000064 12 C 0.393478 0.533674 -0.053244 -0.051938 13 H 0.429649 -0.037592 0.001889 -0.001151 14 C -0.037592 5.216109 0.399188 0.394289 15 H 0.001889 0.399188 0.466322 -0.019224 16 H -0.001151 0.394289 -0.019224 0.466914 Mulliken charges: 1 1 C -0.421342 2 H 0.210196 3 H 0.211655 4 C -0.224460 5 H 0.223174 6 C -0.450649 7 H 0.230078 8 H 0.224603 9 C -0.457398 10 H 0.222671 11 H 0.222308 12 C -0.215673 13 H 0.237894 14 C -0.425996 15 H 0.204462 16 H 0.208479 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000508 4 C -0.001286 6 C 0.004032 9 C -0.012420 12 C 0.022221 14 C -0.013055 Electronic spatial extent (au): = 758.6290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1796 Y= 0.3220 Z= -0.0771 Tot= 0.3767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4918 YY= -37.3501 ZZ= -39.1212 XY= -0.8992 XZ= -2.3429 YZ= -0.0677 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5041 YY= 1.6376 ZZ= -0.1335 XY= -0.8992 XZ= -2.3429 YZ= -0.0677 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2996 YYY= -0.3675 ZZZ= -0.1507 XYY= -0.4449 XXY= -3.8577 XXZ= 0.3304 XZZ= 4.3372 YZZ= 0.9796 YYZ= 0.0116 XYZ= -1.8935 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -749.8543 YYYY= -217.6959 ZZZZ= -91.6502 XXXY= -10.9959 XXXZ= -31.0688 YYYX= 2.9937 YYYZ= 2.1201 ZZZX= -3.1612 ZZZY= -3.0273 XXYY= -145.6934 XXZZ= -142.0248 YYZZ= -51.9304 XXYZ= 1.9157 YYXZ= -0.2473 ZZXY= -3.1405 N-N= 2.174667979567D+02 E-N=-9.730442903342D+02 KE= 2.311188632206D+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 0.037466216 0.027242243 -0.026267706 2 1 -0.003778827 -0.002959707 0.002354941 3 1 -0.002463577 -0.003496495 0.002710844 4 6 -0.046865362 -0.012316728 0.030376960 5 1 0.003762636 0.003023418 -0.002825112 6 6 0.017255597 -0.025241018 -0.005903768 7 1 -0.006988430 0.002245691 0.004302416 8 1 0.006599615 0.008095815 0.005507517 9 6 -0.021176134 -0.021035624 0.002718523 10 1 -0.001077329 0.008282387 -0.005297955 11 1 0.010689600 -0.000962547 -0.004286867 12 6 -0.025694122 0.040918700 -0.029347435 13 1 0.003773769 -0.000757890 0.003010681 14 6 0.036424012 -0.027517860 0.028598580 15 1 -0.003861978 0.001499772 -0.002990277 16 1 -0.004065686 0.002979841 -0.002661343 ------------------------------------------------------------------- Cartesian Forces: Max 0.046865362 RMS 0.017490197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042778227 RMS 0.009101350 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.46493520D-02 EMin= 2.36824140D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05598466 RMS(Int)= 0.00119372 Iteration 2 RMS(Cart)= 0.00197141 RMS(Int)= 0.00014348 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00014347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00221 0.00000 0.00570 0.00570 2.02771 R2 2.02201 0.00183 0.00000 0.00473 0.00473 2.02673 R3 2.56096 -0.04250 0.00000 -0.07672 -0.07672 2.48424 R4 2.02201 0.00320 0.00000 0.00826 0.00826 2.03027 R5 2.91018 -0.01255 0.00000 -0.04185 -0.04185 2.86833 R6 2.02201 0.00834 0.00000 0.02155 0.02155 2.04356 R7 2.02201 0.01174 0.00000 0.03033 0.03033 2.05234 R8 2.91018 0.01059 0.00000 0.03531 0.03531 2.94549 R9 2.02201 0.00938 0.00000 0.02424 0.02424 2.04625 R10 2.02201 0.01131 0.00000 0.02922 0.02922 2.05123 R11 2.91018 -0.01331 0.00000 -0.04439 -0.04439 2.86578 R12 2.02201 0.00127 0.00000 0.00328 0.00328 2.02529 R13 2.56096 -0.04278 0.00000 -0.07722 -0.07722 2.48373 R14 2.02201 0.00203 0.00000 0.00524 0.00524 2.02725 R15 2.02201 0.00222 0.00000 0.00573 0.00573 2.02773 A1 2.09241 -0.00645 0.00000 -0.03695 -0.03695 2.05547 A2 2.09836 0.00338 0.00000 0.01933 0.01933 2.11768 A3 2.09241 0.00308 0.00000 0.01762 0.01762 2.11003 A4 2.09241 -0.00286 0.00000 -0.00540 -0.00542 2.08700 A5 2.09836 0.01500 0.00000 0.06392 0.06391 2.16226 A6 2.09241 -0.01214 0.00000 -0.05852 -0.05854 2.03388 A7 1.91063 -0.00299 0.00000 -0.00871 -0.00908 1.90155 A8 1.91063 -0.00318 0.00000 -0.01321 -0.01336 1.89727 A9 1.91063 0.00996 0.00000 0.04827 0.04810 1.95873 A10 1.91063 0.00040 0.00000 -0.01747 -0.01767 1.89296 A11 1.91063 -0.00189 0.00000 -0.00156 -0.00174 1.90890 A12 1.91063 -0.00231 0.00000 -0.00731 -0.00730 1.90333 A13 1.91063 -0.00015 0.00000 0.00752 0.00769 1.91833 A14 1.91063 -0.00295 0.00000 -0.00855 -0.00885 1.90178 A15 1.91063 0.00915 0.00000 0.04552 0.04530 1.95593 A16 1.91063 -0.00011 0.00000 -0.02211 -0.02225 1.88839 A17 1.91063 -0.00461 0.00000 -0.02548 -0.02583 1.88481 A18 1.91063 -0.00133 0.00000 0.00310 0.00281 1.91344 A19 2.09241 -0.01129 0.00000 -0.05507 -0.05513 2.03728 A20 2.09836 0.01307 0.00000 0.05569 0.05562 2.15398 A21 2.09241 -0.00178 0.00000 -0.00061 -0.00068 2.09173 A22 2.09836 0.00278 0.00000 0.01594 0.01594 2.11430 A23 2.09241 0.00390 0.00000 0.02236 0.02235 2.11477 A24 2.09241 -0.00669 0.00000 -0.03830 -0.03830 2.05412 D1 0.00000 -0.00013 0.00000 -0.00132 -0.00123 -0.00123 D2 3.14159 -0.00040 0.00000 -0.01132 -0.01140 3.13019 D3 3.14159 -0.00012 0.00000 -0.00117 -0.00108 3.14051 D4 0.00000 -0.00039 0.00000 -0.01117 -0.01125 -0.01125 D5 0.04887 0.00188 0.00000 0.02382 0.02370 0.07257 D6 2.14326 -0.00140 0.00000 -0.01100 -0.01095 2.13231 D7 -2.04553 -0.00008 0.00000 0.00151 0.00142 -2.04411 D8 -3.09272 0.00161 0.00000 0.01382 0.01381 -3.07891 D9 -0.99833 -0.00167 0.00000 -0.02100 -0.02084 -1.01917 D10 1.09607 -0.00035 0.00000 -0.00849 -0.00847 1.08760 D11 -3.00720 0.00088 0.00000 0.01741 0.01760 -2.98960 D12 -0.91281 -0.00116 0.00000 -0.01030 -0.01028 -0.92309 D13 1.18159 0.00101 0.00000 0.01614 0.01607 1.19766 D14 1.18159 -0.00040 0.00000 -0.00053 -0.00046 1.18113 D15 -3.00720 -0.00244 0.00000 -0.02824 -0.02834 -3.03554 D16 -0.91281 -0.00027 0.00000 -0.00180 -0.00199 -0.91479 D17 -0.91281 0.00167 0.00000 0.02631 0.02647 -0.88634 D18 1.18159 -0.00036 0.00000 -0.00141 -0.00141 1.18018 D19 -3.00720 0.00180 0.00000 0.02503 0.02494 -2.98226 D20 -1.03323 0.00067 0.00000 0.00577 0.00536 -1.02788 D21 2.10836 0.00009 0.00000 -0.01579 -0.01595 2.09241 D22 -3.12763 -0.00193 0.00000 -0.01571 -0.01560 3.13996 D23 0.01396 -0.00251 0.00000 -0.03728 -0.03691 -0.02294 D24 1.06116 0.00184 0.00000 0.02508 0.02499 1.08615 D25 -2.08043 0.00126 0.00000 0.00351 0.00369 -2.07675 D26 0.00000 0.00047 0.00000 0.01519 0.01538 0.01538 D27 3.14159 0.00061 0.00000 0.01853 0.01871 -3.12288 D28 3.14159 -0.00011 0.00000 -0.00638 -0.00657 3.13503 D29 0.00000 0.00003 0.00000 -0.00304 -0.00323 -0.00323 Item Value Threshold Converged? Maximum Force 0.042778 0.000450 NO RMS Force 0.009101 0.000300 NO Maximum Displacement 0.165181 0.001800 NO RMS Displacement 0.055276 0.001200 NO Predicted change in Energy=-7.703972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.856654 -1.917046 1.166100 2 1 0 -1.517812 -2.898576 1.436568 3 1 0 -2.846488 -1.630548 1.463433 4 6 0 -1.088100 -1.089907 0.492792 5 1 0 -0.099629 -1.398561 0.206554 6 6 0 -1.512786 0.304054 0.068056 7 1 0 -2.494890 0.510064 0.471127 8 1 0 -0.812844 1.023121 0.483418 9 6 0 -1.546250 0.463554 -1.482084 10 1 0 -1.702195 1.502945 -1.742589 11 1 0 -0.589655 0.151833 -1.889500 12 6 0 -2.658889 -0.349904 -2.114632 13 1 0 -2.638642 -1.407968 -1.945179 14 6 0 -3.631339 0.180812 -2.821849 15 1 0 -3.675241 1.237910 -2.999219 16 1 0 -4.410422 -0.427634 -3.239245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073018 0.000000 3 H 1.072502 1.836845 0.000000 4 C 1.314602 2.084861 2.079991 0.000000 5 H 2.068016 2.402961 3.029653 1.074371 0.000000 6 C 2.501445 3.482770 2.732859 1.517856 2.217001 7 H 2.604072 3.674994 2.385479 2.130595 3.074105 8 H 3.193772 4.096972 3.483977 2.130902 2.539660 9 C 3.574421 4.452332 3.840827 2.554071 2.900290 10 H 4.492290 5.432718 4.626744 3.478064 3.845272 11 H 3.901569 4.607516 4.417277 2.732340 2.652789 12 C 3.723266 4.517610 3.804969 3.132673 3.610733 13 H 3.248187 3.861915 3.422189 2.906724 3.328156 14 C 4.842959 5.664251 4.718120 4.366879 4.913106 15 H 5.532711 6.437486 5.369371 4.930129 5.478408 16 H 5.305388 6.027933 5.099811 5.040291 5.603495 6 7 8 9 10 6 C 0.000000 7 H 1.081404 0.000000 8 H 1.086049 1.758595 0.000000 9 C 1.558684 2.171892 2.171221 0.000000 10 H 2.179829 2.552395 2.444644 1.082828 0.000000 11 H 2.169647 3.054637 2.537655 1.085464 1.756369 12 C 2.550556 2.729943 3.470294 1.516507 2.118190 13 H 2.872574 3.088373 3.891248 2.215935 3.064537 14 C 3.585388 3.499088 4.424724 2.494495 2.575740 15 H 3.867360 3.737150 4.513115 2.726523 2.354203 16 H 4.457566 4.279650 5.376381 3.476393 3.647137 11 12 13 14 15 11 H 0.000000 12 C 2.141064 0.000000 13 H 2.575738 1.071738 0.000000 14 C 3.181502 1.314335 2.068386 0.000000 15 H 3.454255 2.082456 3.030876 1.072774 0.000000 16 H 4.093391 2.082946 2.403095 1.073031 1.836339 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.285977 -0.962481 0.137129 2 1 0 3.022042 -1.475741 -0.451207 3 1 0 2.028078 -1.380531 1.090535 4 6 0 1.716467 0.141904 -0.292019 5 1 0 1.991531 0.542665 -1.250144 6 6 0 0.659899 0.906290 0.484683 7 1 0 0.523934 0.435957 1.448910 8 1 0 1.011042 1.921614 0.643798 9 6 0 -0.705632 0.951851 -0.265481 10 1 0 -1.382339 1.628523 0.241174 11 1 0 -0.543082 1.325331 -1.271623 12 6 0 -1.366717 -0.411515 -0.328678 13 1 0 -0.813007 -1.193937 -0.808096 14 6 0 -2.547745 -0.667872 0.187974 15 1 0 -3.117146 0.098124 0.677745 16 1 0 -2.974536 -1.651067 0.137256 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0798766 1.9084973 1.6501160 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3475465774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002391 -0.002631 -0.001688 Ang= -0.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722900. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692082136 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 0.001367001 -0.000705977 -0.000547073 2 1 -0.001762374 -0.000378700 0.001422828 3 1 -0.001606144 -0.002207280 0.001406824 4 6 -0.002563788 0.004676509 -0.003160291 5 1 0.001913760 0.001064404 -0.001276690 6 6 0.003234146 -0.005357955 -0.001587746 7 1 -0.001024885 0.002471697 -0.000111994 8 1 -0.000479938 0.001197597 -0.000885317 9 6 -0.004271346 -0.004703272 0.000664922 10 1 0.002531396 0.001727768 0.001662203 11 1 0.001064225 0.000566021 0.000136395 12 6 0.003933511 0.002980059 0.003707213 13 1 0.001404608 -0.002168759 0.001239386 14 6 -0.000434956 -0.001916803 0.000303826 15 1 -0.002360255 0.000928563 -0.001624205 16 1 -0.000944962 0.001826128 -0.001350282 ------------------------------------------------------------------- Cartesian Forces: Max 0.005357955 RMS 0.002204906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004811083 RMS 0.001836175 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.60D-03 DEPred=-7.70D-03 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.8210D-01 Trust test= 9.86D-01 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01248 0.01255 Eigenvalues --- 0.02681 0.02681 0.02681 0.02687 0.04027 Eigenvalues --- 0.04046 0.05281 0.05320 0.09126 0.09232 Eigenvalues --- 0.12701 0.12768 0.14635 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.20724 0.21996 Eigenvalues --- 0.22000 0.22959 0.27749 0.28519 0.29326 Eigenvalues --- 0.36693 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37516 Eigenvalues --- 0.53930 0.61006 RFO step: Lambda=-1.21798693D-03 EMin= 2.36808276D-03 Quartic linear search produced a step of 0.01871. Iteration 1 RMS(Cart)= 0.03378464 RMS(Int)= 0.00046042 Iteration 2 RMS(Cart)= 0.00057265 RMS(Int)= 0.00005063 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00005063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02771 0.00015 0.00011 0.00076 0.00087 2.02858 R2 2.02673 0.00128 0.00009 0.00379 0.00388 2.03061 R3 2.48424 0.00441 -0.00144 0.00351 0.00208 2.48632 R4 2.03027 0.00180 0.00015 0.00541 0.00556 2.03583 R5 2.86833 -0.00359 -0.00078 -0.01535 -0.01614 2.85220 R6 2.04356 0.00136 0.00040 0.00504 0.00545 2.04900 R7 2.05234 0.00015 0.00057 0.00228 0.00284 2.05518 R8 2.94549 -0.00481 0.00066 -0.01494 -0.01428 2.93121 R9 2.04625 0.00089 0.00045 0.00394 0.00439 2.05064 R10 2.05123 0.00072 0.00055 0.00379 0.00433 2.05556 R11 2.86578 -0.00301 -0.00083 -0.01342 -0.01425 2.85153 R12 2.02529 0.00236 0.00006 0.00665 0.00671 2.03200 R13 2.48373 0.00454 -0.00144 0.00373 0.00229 2.48602 R14 2.02725 0.00128 0.00010 0.00382 0.00391 2.03116 R15 2.02773 0.00018 0.00011 0.00083 0.00094 2.02868 A1 2.05547 -0.00340 -0.00069 -0.02369 -0.02439 2.03108 A2 2.11768 0.00116 0.00036 0.00847 0.00882 2.12650 A3 2.11003 0.00224 0.00033 0.01523 0.01554 2.12558 A4 2.08700 0.00021 -0.00010 0.00374 0.00362 2.09062 A5 2.16226 0.00322 0.00120 0.01873 0.01991 2.18218 A6 2.03388 -0.00342 -0.00110 -0.02238 -0.02349 2.01039 A7 1.90155 0.00218 -0.00017 0.02096 0.02075 1.92230 A8 1.89727 0.00169 -0.00025 0.01068 0.01035 1.90762 A9 1.95873 -0.00270 0.00090 -0.00827 -0.00735 1.95138 A10 1.89296 -0.00073 -0.00033 -0.00810 -0.00863 1.88433 A11 1.90890 -0.00008 -0.00003 -0.00384 -0.00388 1.90502 A12 1.90333 -0.00031 -0.00014 -0.01145 -0.01159 1.89174 A13 1.91833 -0.00119 0.00014 -0.01034 -0.01023 1.90810 A14 1.90178 0.00049 -0.00017 -0.00770 -0.00792 1.89386 A15 1.95593 -0.00262 0.00085 -0.00767 -0.00681 1.94912 A16 1.88839 -0.00077 -0.00042 -0.00964 -0.01028 1.87811 A17 1.88481 0.00337 -0.00048 0.03267 0.03217 1.91698 A18 1.91344 0.00077 0.00005 0.00275 0.00272 1.91617 A19 2.03728 -0.00329 -0.00103 -0.02121 -0.02227 2.01501 A20 2.15398 0.00331 0.00104 0.01867 0.01969 2.17367 A21 2.09173 -0.00001 -0.00001 0.00277 0.00274 2.09447 A22 2.11430 0.00205 0.00030 0.01390 0.01418 2.12847 A23 2.11477 0.00143 0.00042 0.01039 0.01079 2.12556 A24 2.05412 -0.00348 -0.00072 -0.02426 -0.02499 2.02913 D1 -0.00123 0.00031 -0.00002 0.00793 0.00786 0.00663 D2 3.13019 0.00046 -0.00021 0.01959 0.01942 -3.13357 D3 3.14051 0.00008 -0.00002 -0.00061 -0.00068 3.13983 D4 -0.01125 0.00023 -0.00021 0.01105 0.01089 -0.00036 D5 0.07257 -0.00059 0.00044 0.00700 0.00742 0.07998 D6 2.13231 0.00073 -0.00020 0.01523 0.01513 2.14744 D7 -2.04411 -0.00023 0.00003 0.00283 0.00287 -2.04124 D8 -3.07891 -0.00043 0.00026 0.01847 0.01864 -3.06027 D9 -1.01917 0.00089 -0.00039 0.02670 0.02635 -0.99282 D10 1.08760 -0.00007 -0.00016 0.01430 0.01409 1.10169 D11 -2.98960 0.00118 0.00033 -0.00404 -0.00377 -2.99338 D12 -0.92309 -0.00016 -0.00019 -0.02642 -0.02661 -0.94969 D13 1.19766 -0.00055 0.00030 -0.03323 -0.03292 1.16474 D14 1.18113 0.00025 -0.00001 -0.02246 -0.02249 1.15864 D15 -3.03554 -0.00109 -0.00053 -0.04483 -0.04532 -3.08086 D16 -0.91479 -0.00148 -0.00004 -0.05164 -0.05164 -0.96643 D17 -0.88634 0.00136 0.00050 -0.00369 -0.00324 -0.88958 D18 1.18018 0.00002 -0.00003 -0.02606 -0.02607 1.15410 D19 -2.98226 -0.00037 0.00047 -0.03287 -0.03239 -3.01465 D20 -1.02788 -0.00018 0.00010 0.00193 0.00207 -1.02581 D21 2.09241 0.00001 -0.00030 0.01453 0.01421 2.10662 D22 3.13996 0.00068 -0.00029 -0.00230 -0.00252 3.13744 D23 -0.02294 0.00087 -0.00069 0.01031 0.00962 -0.01332 D24 1.08615 -0.00076 0.00047 -0.01099 -0.01055 1.07561 D25 -2.07675 -0.00057 0.00007 0.00161 0.00160 -2.07515 D26 0.01538 -0.00010 0.00029 -0.00709 -0.00685 0.00853 D27 -3.12288 -0.00043 0.00035 -0.01865 -0.01835 -3.14122 D28 3.13503 0.00005 -0.00012 0.00561 0.00554 3.14056 D29 -0.00323 -0.00027 -0.00006 -0.00595 -0.00596 -0.00919 Item Value Threshold Converged? Maximum Force 0.004811 0.000450 NO RMS Force 0.001836 0.000300 NO Maximum Displacement 0.099106 0.001800 NO RMS Displacement 0.033874 0.001200 NO Predicted change in Energy=-6.240388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878488 -1.921901 1.142695 2 1 0 -1.545534 -2.906662 1.410535 3 1 0 -2.869395 -1.650898 1.457857 4 6 0 -1.111942 -1.088260 0.472978 5 1 0 -0.122780 -1.393168 0.174321 6 6 0 -1.501945 0.312485 0.068196 7 1 0 -2.474147 0.562508 0.478059 8 1 0 -0.777435 1.017418 0.469354 9 6 0 -1.542313 0.476521 -1.473707 10 1 0 -1.677344 1.524709 -1.719931 11 1 0 -0.582608 0.164191 -1.879455 12 6 0 -2.649128 -0.341470 -2.092440 13 1 0 -2.600532 -1.399610 -1.907444 14 6 0 -3.634237 0.156700 -2.808012 15 1 0 -3.713941 1.209120 -3.011365 16 1 0 -4.400068 -0.467535 -3.227891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073476 0.000000 3 H 1.074554 1.825320 0.000000 4 C 1.315701 2.091315 2.091696 0.000000 5 H 2.073600 2.417254 3.042661 1.077314 0.000000 6 C 2.507751 3.488077 2.766939 1.509318 2.196045 7 H 2.639856 3.710387 2.452630 2.140249 3.073411 8 H 3.210187 4.107821 3.531762 2.132086 2.515262 9 C 3.565248 4.445760 3.857606 2.534431 2.868241 10 H 4.484886 5.427175 4.647988 3.457765 3.810363 11 H 3.894159 4.602325 4.434139 2.717125 2.618168 12 C 3.682084 4.479839 3.790478 3.082532 3.553408 13 H 3.177653 3.793838 3.385363 2.824756 3.236208 14 C 4.797012 5.616316 4.695746 4.321666 4.860734 15 H 5.516194 6.418321 5.372793 4.918232 5.460489 16 H 5.251244 5.967638 5.069472 4.989339 5.543198 6 7 8 9 10 6 C 0.000000 7 H 1.084286 0.000000 8 H 1.087553 1.756659 0.000000 9 C 1.551129 2.164508 2.157103 0.000000 10 H 2.167406 2.528217 2.420774 1.085153 0.000000 11 H 2.158822 3.048679 2.506562 1.087757 1.753540 12 C 2.532199 2.730432 3.451463 1.508966 2.136762 13 H 2.835722 3.091360 3.849010 2.197231 3.072308 14 C 3.583784 3.508383 4.432074 2.501760 2.623890 15 H 3.896226 3.759159 4.557984 2.759903 2.432103 16 H 4.457773 4.301654 5.384995 3.483557 3.695430 11 12 13 14 15 11 H 0.000000 12 C 2.138121 0.000000 13 H 2.553091 1.075289 0.000000 14 C 3.189783 1.315545 2.074048 0.000000 15 H 3.489748 2.093461 3.043649 1.074845 0.000000 16 H 4.097604 2.090677 2.418817 1.073529 1.824507 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.262318 -0.975578 0.135449 2 1 0 2.996087 -1.494687 -0.451458 3 1 0 2.025345 -1.404636 1.091702 4 6 0 1.690648 0.131005 -0.288506 5 1 0 1.953679 0.533848 -1.252425 6 6 0 0.660460 0.923015 0.479265 7 1 0 0.517866 0.493726 1.464686 8 1 0 1.013197 1.943942 0.605981 9 6 0 -0.702649 0.964459 -0.259800 10 1 0 -1.363766 1.661415 0.244913 11 1 0 -0.537710 1.338556 -1.267798 12 6 0 -1.345769 -0.399274 -0.319879 13 1 0 -0.766317 -1.162351 -0.807931 14 6 0 -2.525962 -0.690244 0.183250 15 1 0 -3.130920 0.047552 0.678200 16 1 0 -2.941742 -1.677663 0.115463 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9479500 1.9465873 1.6685271 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8540938897 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= 9.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000154 -0.000061 -0.000292 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723013. 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) = -231.692634212 A.U. after 10 cycles NFock= 10 Conv=0.79D-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 -0.000364142 -0.000548642 0.000763535 2 1 -0.000183686 -0.000152089 -0.000354532 3 1 0.000078783 -0.000000808 0.000012710 4 6 0.001416004 0.001339669 0.000247586 5 1 -0.000100117 -0.000310418 0.000019695 6 6 -0.000814562 0.000219435 0.000680955 7 1 0.000469350 0.000164502 -0.000073101 8 1 -0.000388400 -0.000761384 0.000222204 9 6 -0.000092902 0.000205681 -0.000591772 10 1 0.000079295 -0.000596919 -0.000041717 11 1 -0.000528796 0.000147082 -0.000274799 12 6 0.001528258 -0.000278514 -0.000142489 13 1 -0.000301728 0.000239317 0.000017944 14 6 -0.000527613 0.000277360 -0.000862699 15 1 -0.000076382 -0.000014983 0.000071572 16 1 -0.000193363 0.000070713 0.000304908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001528258 RMS 0.000507276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001518227 RMS 0.000367185 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.52D-04 DEPred=-6.24D-04 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 8.4853D-01 4.0779D-01 Trust test= 8.85D-01 RLast= 1.36D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00246 0.01264 0.01289 Eigenvalues --- 0.02681 0.02681 0.02682 0.02748 0.03947 Eigenvalues --- 0.04106 0.05233 0.05362 0.09025 0.09491 Eigenvalues --- 0.12370 0.12765 0.14514 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16064 0.20599 0.21977 Eigenvalues --- 0.22000 0.23276 0.27630 0.28520 0.30558 Eigenvalues --- 0.37025 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37327 0.37516 Eigenvalues --- 0.53929 0.60643 RFO step: Lambda=-7.00547833D-05 EMin= 2.36823571D-03 Quartic linear search produced a step of -0.09101. Iteration 1 RMS(Cart)= 0.01873609 RMS(Int)= 0.00009875 Iteration 2 RMS(Cart)= 0.00017398 RMS(Int)= 0.00001144 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02858 -0.00001 -0.00008 0.00008 0.00001 2.02858 R2 2.03061 -0.00007 -0.00035 0.00040 0.00004 2.03066 R3 2.48632 0.00093 -0.00019 0.00233 0.00214 2.48846 R4 2.03583 -0.00001 -0.00051 0.00078 0.00027 2.03610 R5 2.85220 0.00010 0.00147 -0.00191 -0.00044 2.85176 R6 2.04900 -0.00041 -0.00050 -0.00030 -0.00079 2.04821 R7 2.05518 -0.00067 -0.00026 -0.00138 -0.00164 2.05354 R8 2.93121 0.00152 0.00130 0.00246 0.00376 2.93497 R9 2.05064 -0.00058 -0.00040 -0.00088 -0.00128 2.04936 R10 2.05556 -0.00041 -0.00039 -0.00050 -0.00089 2.05467 R11 2.85153 -0.00022 0.00130 -0.00263 -0.00134 2.85020 R12 2.03200 -0.00025 -0.00061 0.00040 -0.00021 2.03179 R13 2.48602 0.00099 -0.00021 0.00246 0.00225 2.48827 R14 2.03116 -0.00002 -0.00036 0.00051 0.00016 2.03132 R15 2.02868 -0.00002 -0.00009 0.00006 -0.00003 2.02865 A1 2.03108 -0.00002 0.00222 -0.00361 -0.00140 2.02967 A2 2.12650 0.00004 -0.00080 0.00151 0.00070 2.12720 A3 2.12558 -0.00002 -0.00141 0.00216 0.00073 2.12631 A4 2.09062 -0.00029 -0.00033 -0.00108 -0.00144 2.08918 A5 2.18218 -0.00003 -0.00181 0.00256 0.00073 2.18290 A6 2.01039 0.00032 0.00214 -0.00147 0.00065 2.01104 A7 1.92230 0.00011 -0.00189 0.00638 0.00448 1.92678 A8 1.90762 -0.00072 -0.00094 -0.00525 -0.00618 1.90144 A9 1.95138 0.00057 0.00067 0.00154 0.00220 1.95358 A10 1.88433 -0.00005 0.00079 -0.00340 -0.00259 1.88175 A11 1.90502 -0.00017 0.00035 0.00114 0.00148 1.90650 A12 1.89174 0.00024 0.00106 -0.00071 0.00035 1.89209 A13 1.90810 -0.00015 0.00093 -0.00202 -0.00108 1.90702 A14 1.89386 0.00014 0.00072 0.00205 0.00278 1.89663 A15 1.94912 0.00080 0.00062 0.00253 0.00314 1.95226 A16 1.87811 0.00000 0.00094 -0.00334 -0.00238 1.87573 A17 1.91698 -0.00038 -0.00293 0.00191 -0.00102 1.91596 A18 1.91617 -0.00043 -0.00025 -0.00137 -0.00161 1.91455 A19 2.01501 0.00024 0.00203 -0.00183 0.00016 2.01517 A20 2.17367 -0.00004 -0.00179 0.00248 0.00066 2.17433 A21 2.09447 -0.00019 -0.00025 -0.00076 -0.00104 2.09343 A22 2.12847 0.00003 -0.00129 0.00225 0.00094 2.12941 A23 2.12556 0.00001 -0.00098 0.00160 0.00060 2.12616 A24 2.02913 -0.00003 0.00227 -0.00377 -0.00152 2.02761 D1 0.00663 -0.00026 -0.00072 -0.00349 -0.00421 0.00242 D2 -3.13357 -0.00048 -0.00177 -0.01700 -0.01877 3.13085 D3 3.13983 0.00007 0.00006 0.00642 0.00648 -3.13687 D4 -0.00036 -0.00014 -0.00099 -0.00708 -0.00807 -0.00844 D5 0.07998 0.00029 -0.00068 -0.00222 -0.00288 0.07710 D6 2.14744 -0.00014 -0.00138 -0.00575 -0.00713 2.14031 D7 -2.04124 0.00004 -0.00026 -0.00914 -0.00941 -2.05065 D8 -3.06027 0.00008 -0.00170 -0.01518 -0.01686 -3.07713 D9 -0.99282 -0.00035 -0.00240 -0.01870 -0.02111 -1.01393 D10 1.10169 -0.00016 -0.00128 -0.02210 -0.02338 1.07831 D11 -2.99338 0.00030 0.00034 0.02583 0.02618 -2.96720 D12 -0.94969 0.00030 0.00242 0.02187 0.02429 -0.92540 D13 1.16474 0.00036 0.00300 0.02314 0.02614 1.19087 D14 1.15864 -0.00009 0.00205 0.01596 0.01800 1.17665 D15 -3.08086 -0.00010 0.00412 0.01201 0.01612 -3.06474 D16 -0.96643 -0.00003 0.00470 0.01327 0.01796 -0.94847 D17 -0.88958 -0.00008 0.00030 0.01978 0.02008 -0.86950 D18 1.15410 -0.00008 0.00237 0.01583 0.01820 1.17230 D19 -3.01465 -0.00001 0.00295 0.01709 0.02004 -2.99461 D20 -1.02581 0.00002 -0.00019 0.01221 0.01202 -1.01379 D21 2.10662 -0.00021 -0.00129 -0.00174 -0.00303 2.10358 D22 3.13744 -0.00006 0.00023 0.01177 0.01200 -3.13375 D23 -0.01332 -0.00028 -0.00088 -0.00218 -0.00306 -0.01638 D24 1.07561 0.00043 0.00096 0.01552 0.01648 1.09209 D25 -2.07515 0.00020 -0.00015 0.00157 0.00143 -2.07372 D26 0.00853 0.00003 0.00062 0.00426 0.00488 0.01341 D27 -3.14122 0.00043 0.00167 0.01603 0.01770 -3.12353 D28 3.14056 -0.00020 -0.00050 -0.01029 -0.01080 3.12977 D29 -0.00919 0.00020 0.00054 0.00147 0.00202 -0.00717 Item Value Threshold Converged? Maximum Force 0.001518 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.047136 0.001800 NO RMS Displacement 0.018738 0.001200 NO Predicted change in Energy=-4.117076D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861581 -1.925129 1.159211 2 1 0 -1.522197 -2.909817 1.419145 3 1 0 -2.853375 -1.663508 1.479545 4 6 0 -1.105873 -1.084957 0.483139 5 1 0 -0.117855 -1.384751 0.175148 6 6 0 -1.513824 0.307598 0.068765 7 1 0 -2.489860 0.551097 0.472289 8 1 0 -0.799620 1.019593 0.473567 9 6 0 -1.544272 0.467719 -1.475776 10 1 0 -1.666840 1.516160 -1.724447 11 1 0 -0.586467 0.146660 -1.877917 12 6 0 -2.654509 -0.338481 -2.102083 13 1 0 -2.625475 -1.395286 -1.906297 14 6 0 -3.631586 0.169665 -2.823818 15 1 0 -3.698959 1.222304 -3.030898 16 1 0 -4.409544 -0.444718 -3.235823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073479 0.000000 3 H 1.074577 1.824546 0.000000 4 C 1.316836 2.092737 2.093158 0.000000 5 H 2.073878 2.417754 3.043391 1.077458 0.000000 6 C 2.509000 3.489321 2.769468 1.509086 2.196382 7 H 2.645428 3.716293 2.459915 2.142944 3.076070 8 H 3.204568 4.105667 3.525469 2.126737 2.516889 9 C 3.573453 4.448461 3.871666 2.537783 2.862143 10 H 4.493983 5.430688 4.667303 3.457446 3.797777 11 H 3.891320 4.592196 4.437130 2.713162 2.603822 12 C 3.712442 4.504769 3.824042 3.104653 3.565820 13 H 3.203374 3.817014 3.404086 2.848666 3.258939 14 C 4.835867 5.651148 4.741842 4.346179 4.874045 15 H 5.553315 6.451015 5.420979 4.939231 5.468069 16 H 5.291508 6.006847 5.112905 5.015458 5.562102 6 7 8 9 10 6 C 0.000000 7 H 1.083867 0.000000 8 H 1.086687 1.753967 0.000000 9 C 1.553117 2.167036 2.158474 0.000000 10 H 2.167867 2.536604 2.414522 1.084477 0.000000 11 H 2.162281 3.051219 2.517325 1.087284 1.751083 12 C 2.535972 2.728708 3.452383 1.508259 2.134899 13 H 2.834863 3.076437 3.850862 2.196619 3.070597 14 C 3.587615 3.509039 4.428901 2.502586 2.623337 15 H 3.901206 3.766266 4.552860 2.762332 2.433654 16 H 4.457742 4.292659 5.379157 3.484263 3.694824 11 12 13 14 15 11 H 0.000000 12 C 2.135979 0.000000 13 H 2.556551 1.075179 0.000000 14 C 3.188732 1.316737 2.074410 0.000000 15 H 3.489123 2.095143 3.044482 1.074928 0.000000 16 H 4.099945 2.092080 2.419529 1.073513 1.823701 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.284504 -0.965730 0.131509 2 1 0 3.014223 -1.480680 -0.464053 3 1 0 2.055791 -1.402086 1.086496 4 6 0 1.699893 0.138037 -0.285608 5 1 0 1.952035 0.543477 -1.251505 6 6 0 0.657643 0.911475 0.484358 7 1 0 0.511466 0.474767 1.465524 8 1 0 1.006094 1.931409 0.622947 9 6 0 -0.702592 0.955314 -0.263980 10 1 0 -1.361021 1.660298 0.231559 11 1 0 -0.532754 1.321442 -1.273580 12 6 0 -1.357182 -0.402378 -0.319027 13 1 0 -0.776863 -1.176637 -0.787816 14 6 0 -2.542731 -0.681271 0.181461 15 1 0 -3.146133 0.064422 0.666557 16 1 0 -2.960049 -1.669091 0.131589 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0364894 1.9216327 1.6553582 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5669081608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000273 -0.000004 -0.000414 Ang= -0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722941. 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) = -231.692648759 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 0.000009185 0.000078651 -0.000442259 2 1 0.000235189 0.000144647 0.000192352 3 1 0.000122640 0.000164970 -0.000013932 4 6 -0.000654649 -0.000692000 -0.000505385 5 1 -0.000065594 0.000019411 0.000290044 6 6 0.000185390 0.000295763 0.000494081 7 1 0.000117520 -0.000215794 -0.000083460 8 1 0.000010489 0.000183357 -0.000067508 9 6 0.000322626 0.000290900 -0.000465634 10 1 -0.000109041 -0.000083914 -0.000043518 11 1 0.000009103 0.000019274 0.000141880 12 6 -0.000795790 0.000116482 0.000478447 13 1 0.000009719 -0.000043158 -0.000298352 14 6 0.000126597 -0.000042932 0.000500703 15 1 0.000248267 -0.000075262 -0.000032472 16 1 0.000228348 -0.000160394 -0.000144986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795790 RMS 0.000286148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000732300 RMS 0.000198625 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.45D-05 DEPred=-4.12D-05 R= 3.53D-01 Trust test= 3.53D-01 RLast= 8.42D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00235 0.00237 0.00265 0.01264 0.01507 Eigenvalues --- 0.02671 0.02681 0.02682 0.03146 0.04036 Eigenvalues --- 0.04441 0.05309 0.05354 0.09058 0.09537 Eigenvalues --- 0.12630 0.12776 0.14774 0.15962 0.16000 Eigenvalues --- 0.16000 0.16003 0.16010 0.20460 0.21979 Eigenvalues --- 0.22011 0.24148 0.27440 0.28517 0.30589 Eigenvalues --- 0.36906 0.37183 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37341 0.37415 Eigenvalues --- 0.53938 0.62035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.81088325D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61028 0.38972 Iteration 1 RMS(Cart)= 0.00573971 RMS(Int)= 0.00001357 Iteration 2 RMS(Cart)= 0.00002611 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02858 -0.00001 0.00000 -0.00004 -0.00004 2.02854 R2 2.03066 -0.00008 -0.00002 -0.00020 -0.00021 2.03044 R3 2.48846 -0.00059 -0.00084 0.00022 -0.00062 2.48784 R4 2.03610 -0.00015 -0.00011 -0.00025 -0.00035 2.03575 R5 2.85176 0.00004 0.00017 0.00028 0.00045 2.85220 R6 2.04821 -0.00019 0.00031 -0.00075 -0.00045 2.04777 R7 2.05354 0.00010 0.00064 -0.00061 0.00003 2.05357 R8 2.93497 -0.00013 -0.00146 0.00172 0.00025 2.93522 R9 2.04936 -0.00006 0.00050 -0.00074 -0.00024 2.04912 R10 2.05467 -0.00005 0.00035 -0.00056 -0.00021 2.05446 R11 2.85020 0.00004 0.00052 -0.00016 0.00036 2.85056 R12 2.03179 -0.00001 0.00008 -0.00027 -0.00019 2.03160 R13 2.48827 -0.00073 -0.00088 0.00012 -0.00076 2.48751 R14 2.03132 -0.00008 -0.00006 -0.00016 -0.00022 2.03110 R15 2.02865 -0.00002 0.00001 -0.00006 -0.00005 2.02860 A1 2.02967 0.00021 0.00055 0.00075 0.00129 2.03097 A2 2.12720 -0.00008 -0.00027 -0.00021 -0.00048 2.12672 A3 2.12631 -0.00013 -0.00029 -0.00053 -0.00082 2.12550 A4 2.08918 -0.00007 0.00056 -0.00100 -0.00044 2.08874 A5 2.18290 -0.00009 -0.00028 -0.00038 -0.00066 2.18224 A6 2.01104 0.00017 -0.00025 0.00141 0.00116 2.01220 A7 1.92678 -0.00007 -0.00175 -0.00012 -0.00186 1.92492 A8 1.90144 0.00033 0.00241 -0.00074 0.00167 1.90311 A9 1.95358 -0.00038 -0.00086 -0.00001 -0.00087 1.95271 A10 1.88175 -0.00001 0.00101 -0.00033 0.00067 1.88242 A11 1.90650 0.00010 -0.00058 0.00004 -0.00053 1.90597 A12 1.89209 0.00004 -0.00014 0.00117 0.00103 1.89312 A13 1.90702 0.00024 0.00042 0.00064 0.00106 1.90808 A14 1.89663 0.00002 -0.00108 0.00097 -0.00012 1.89652 A15 1.95226 -0.00053 -0.00123 -0.00002 -0.00124 1.95102 A16 1.87573 -0.00003 0.00093 -0.00019 0.00074 1.87647 A17 1.91596 0.00009 0.00040 -0.00108 -0.00069 1.91527 A18 1.91455 0.00022 0.00063 -0.00030 0.00033 1.91488 A19 2.01517 0.00024 -0.00006 0.00143 0.00136 2.01654 A20 2.17433 -0.00015 -0.00026 -0.00053 -0.00079 2.17354 A21 2.09343 -0.00009 0.00040 -0.00083 -0.00043 2.09301 A22 2.12941 -0.00013 -0.00037 -0.00041 -0.00077 2.12864 A23 2.12616 -0.00011 -0.00023 -0.00038 -0.00061 2.12554 A24 2.02761 0.00023 0.00059 0.00080 0.00139 2.02900 D1 0.00242 0.00016 0.00164 -0.00116 0.00048 0.00290 D2 3.13085 0.00037 0.00731 0.00166 0.00897 3.13982 D3 -3.13687 -0.00018 -0.00253 -0.00358 -0.00611 3.14021 D4 -0.00844 0.00003 0.00315 -0.00076 0.00238 -0.00606 D5 0.07710 -0.00018 0.00112 0.00002 0.00114 0.07824 D6 2.14031 -0.00003 0.00278 -0.00090 0.00187 2.14218 D7 -2.05065 0.00000 0.00367 0.00006 0.00372 -2.04692 D8 -3.07713 0.00002 0.00657 0.00271 0.00928 -3.06785 D9 -1.01393 0.00017 0.00823 0.00179 0.01002 -1.00391 D10 1.07831 0.00020 0.00911 0.00275 0.01187 1.09017 D11 -2.96720 -0.00025 -0.01020 0.00042 -0.00978 -2.97698 D12 -0.92540 -0.00015 -0.00947 0.00110 -0.00837 -0.93376 D13 1.19087 -0.00019 -0.01019 0.00136 -0.00882 1.18205 D14 1.17665 0.00002 -0.00702 0.00055 -0.00647 1.17018 D15 -3.06474 0.00012 -0.00628 0.00123 -0.00505 -3.06979 D16 -0.94847 0.00008 -0.00700 0.00149 -0.00551 -0.95398 D17 -0.86950 -0.00005 -0.00783 0.00027 -0.00756 -0.87706 D18 1.17230 0.00006 -0.00709 0.00095 -0.00614 1.16616 D19 -2.99461 0.00001 -0.00781 0.00121 -0.00660 -3.00122 D20 -1.01379 -0.00004 -0.00468 0.00165 -0.00304 -1.01683 D21 2.10358 0.00018 0.00118 0.00461 0.00580 2.10938 D22 -3.13375 -0.00006 -0.00468 0.00159 -0.00309 -3.13684 D23 -0.01638 0.00016 0.00119 0.00456 0.00575 -0.01062 D24 1.09209 -0.00021 -0.00642 0.00265 -0.00378 1.08831 D25 -2.07372 0.00001 -0.00056 0.00562 0.00506 -2.06866 D26 0.01341 0.00003 -0.00190 0.00033 -0.00157 0.01184 D27 -3.12353 -0.00034 -0.00690 -0.00185 -0.00874 -3.13227 D28 3.12977 0.00026 0.00421 0.00345 0.00765 3.13742 D29 -0.00717 -0.00011 -0.00079 0.00128 0.00049 -0.00669 Item Value Threshold Converged? Maximum Force 0.000732 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.014892 0.001800 NO RMS Displacement 0.005744 0.001200 NO Predicted change in Energy=-1.266325D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866424 -1.924789 1.153488 2 1 0 -1.528245 -2.908804 1.417424 3 1 0 -2.857409 -1.659204 1.472688 4 6 0 -1.107113 -1.086706 0.479497 5 1 0 -0.117969 -1.388054 0.177345 6 6 0 -1.509414 0.309010 0.069395 7 1 0 -2.483509 0.554072 0.476016 8 1 0 -0.791740 1.017963 0.473438 9 6 0 -1.544978 0.470992 -1.474978 10 1 0 -1.672834 1.518815 -1.723032 11 1 0 -0.587486 0.153319 -1.880235 12 6 0 -2.654917 -0.338963 -2.097416 13 1 0 -2.620921 -1.396228 -1.905516 14 6 0 -3.632479 0.166111 -2.819917 15 1 0 -3.700631 1.218222 -3.028812 16 1 0 -4.405769 -0.451606 -3.235633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073459 0.000000 3 H 1.074464 1.825166 0.000000 4 C 1.316511 2.092152 2.092300 0.000000 5 H 2.073170 2.416475 3.042362 1.077271 0.000000 6 C 2.508499 3.488820 2.767704 1.509322 2.197225 7 H 2.642822 3.713528 2.455962 2.141642 3.075197 8 H 3.205807 4.105246 3.526005 2.128175 2.516060 9 C 3.570984 4.448515 3.866387 2.537345 2.867504 10 H 4.491130 5.430209 4.660005 3.458310 3.805118 11 H 3.893287 4.597410 4.436201 2.715881 2.613410 12 C 3.702019 4.497507 3.811783 3.097628 3.565282 13 H 3.194706 3.811005 3.396667 2.841779 3.256247 14 C 4.824806 5.642513 4.728527 4.339718 4.873477 15 H 5.543868 6.443650 5.408707 4.934295 5.468783 16 H 5.280428 5.997408 5.101373 5.008661 5.559729 6 7 8 9 10 6 C 0.000000 7 H 1.083631 0.000000 8 H 1.086702 1.754219 0.000000 9 C 1.553251 2.166592 2.159368 0.000000 10 H 2.168669 2.534509 2.419021 1.084348 0.000000 11 H 2.162232 3.050807 2.515771 1.087171 1.751363 12 C 2.535176 2.729368 3.452821 1.508450 2.134476 13 H 2.836116 3.081273 3.851447 2.197618 3.070772 14 C 3.588306 3.511954 4.431889 2.501894 2.621673 15 H 3.902177 3.769125 4.557138 2.760361 2.430510 16 H 4.459890 4.299165 5.383127 3.483565 3.693164 11 12 13 14 15 11 H 0.000000 12 C 2.136301 0.000000 13 H 2.556676 1.075076 0.000000 14 C 3.186714 1.316333 2.073711 0.000000 15 H 3.484957 2.094240 3.043504 1.074812 0.000000 16 H 4.096624 2.091342 2.418100 1.073487 1.824369 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.277425 -0.969082 0.132838 2 1 0 3.009820 -1.484711 -0.458803 3 1 0 2.046086 -1.401323 1.088936 4 6 0 1.697254 0.135444 -0.287429 5 1 0 1.955785 0.540019 -1.251790 6 6 0 0.659527 0.915862 0.482065 7 1 0 0.515608 0.482337 1.464714 8 1 0 1.010130 1.935706 0.615923 9 6 0 -0.703027 0.957726 -0.262438 10 1 0 -1.362803 1.659296 0.235864 11 1 0 -0.536722 1.325459 -1.271921 12 6 0 -1.353194 -0.402322 -0.316972 13 1 0 -0.773994 -1.174281 -0.790677 14 6 0 -2.538662 -0.683261 0.181499 15 1 0 -3.143660 0.061910 0.665149 16 1 0 -2.956188 -1.670620 0.125227 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0126684 1.9286415 1.6587280 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6439715112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000414 -0.000011 0.000191 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692660927 A.U. after 9 cycles NFock= 9 Conv=0.80D-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 0.000037605 0.000048448 0.000033040 2 1 0.000010858 0.000004256 -0.000025111 3 1 -0.000022641 -0.000007319 -0.000051729 4 6 -0.000020714 0.000006237 0.000053951 5 1 -0.000034836 -0.000027195 -0.000045506 6 6 0.000045066 -0.000023079 0.000042042 7 1 -0.000020457 -0.000029304 -0.000036976 8 1 0.000018360 0.000026907 -0.000036682 9 6 -0.000013505 0.000036066 -0.000037684 10 1 -0.000014910 0.000022015 0.000024807 11 1 0.000015339 -0.000022835 0.000050899 12 6 0.000014596 -0.000012237 -0.000042252 13 1 -0.000051735 -0.000001851 0.000042436 14 6 0.000051176 -0.000013383 -0.000042635 15 1 -0.000020034 0.000006823 0.000053867 16 1 0.000005833 -0.000013550 0.000017534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053951 RMS 0.000031734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066207 RMS 0.000027532 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.22D-05 DEPred=-1.27D-05 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 8.4853D-01 1.0552D-01 Trust test= 9.61D-01 RLast= 3.52D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00234 0.00237 0.00260 0.01262 0.01620 Eigenvalues --- 0.02681 0.02681 0.02735 0.03481 0.04054 Eigenvalues --- 0.04439 0.05262 0.05357 0.09048 0.09616 Eigenvalues --- 0.12574 0.12768 0.14692 0.15841 0.16000 Eigenvalues --- 0.16000 0.16003 0.16025 0.20624 0.21978 Eigenvalues --- 0.22018 0.23684 0.27519 0.28532 0.30824 Eigenvalues --- 0.36812 0.37182 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37326 0.37398 Eigenvalues --- 0.53947 0.61545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.85825620D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.76711 0.13440 0.09849 Iteration 1 RMS(Cart)= 0.00194426 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02854 -0.00001 0.00001 -0.00002 -0.00002 2.02853 R2 2.03044 0.00000 0.00005 -0.00005 -0.00001 2.03044 R3 2.48784 -0.00007 -0.00007 -0.00007 -0.00013 2.48771 R4 2.03575 -0.00001 0.00006 -0.00010 -0.00005 2.03570 R5 2.85220 -0.00004 -0.00006 -0.00001 -0.00008 2.85213 R6 2.04777 0.00000 0.00018 -0.00021 -0.00003 2.04774 R7 2.05357 0.00002 0.00015 -0.00012 0.00003 2.05360 R8 2.93522 -0.00007 -0.00043 0.00029 -0.00014 2.93508 R9 2.04912 0.00002 0.00018 -0.00016 0.00002 2.04914 R10 2.05446 0.00000 0.00014 -0.00015 -0.00001 2.05445 R11 2.85056 0.00001 0.00005 0.00000 0.00004 2.85060 R12 2.03160 0.00001 0.00007 -0.00007 0.00000 2.03160 R13 2.48751 -0.00005 -0.00004 -0.00008 -0.00012 2.48739 R14 2.03110 0.00000 0.00004 -0.00005 -0.00002 2.03108 R15 2.02860 0.00000 0.00001 -0.00002 -0.00001 2.02859 A1 2.03097 0.00002 -0.00016 0.00036 0.00019 2.03116 A2 2.12672 -0.00002 0.00004 -0.00017 -0.00013 2.12659 A3 2.12550 0.00000 0.00012 -0.00018 -0.00006 2.12543 A4 2.08874 0.00000 0.00024 -0.00030 -0.00005 2.08868 A5 2.18224 -0.00001 0.00008 -0.00018 -0.00009 2.18215 A6 2.01220 0.00002 -0.00033 0.00047 0.00014 2.01234 A7 1.92492 0.00001 -0.00001 -0.00024 -0.00025 1.92467 A8 1.90311 0.00005 0.00022 0.00027 0.00048 1.90359 A9 1.95271 -0.00005 -0.00001 -0.00026 -0.00027 1.95244 A10 1.88242 0.00002 0.00010 0.00026 0.00036 1.88278 A11 1.90597 -0.00001 -0.00002 -0.00028 -0.00030 1.90566 A12 1.89312 -0.00001 -0.00027 0.00028 0.00000 1.89312 A13 1.90808 0.00000 -0.00014 0.00019 0.00005 1.90813 A14 1.89652 -0.00003 -0.00025 -0.00011 -0.00036 1.89616 A15 1.95102 -0.00005 -0.00002 -0.00027 -0.00029 1.95073 A16 1.87647 0.00002 0.00006 0.00027 0.00033 1.87680 A17 1.91527 0.00003 0.00026 -0.00011 0.00015 1.91543 A18 1.91488 0.00004 0.00008 0.00005 0.00013 1.91501 A19 2.01654 0.00002 -0.00033 0.00051 0.00018 2.01672 A20 2.17354 0.00000 0.00012 -0.00018 -0.00006 2.17348 A21 2.09301 -0.00002 0.00020 -0.00033 -0.00013 2.09288 A22 2.12864 0.00000 0.00009 -0.00015 -0.00006 2.12858 A23 2.12554 -0.00002 0.00008 -0.00021 -0.00013 2.12541 A24 2.02900 0.00002 -0.00017 0.00037 0.00020 2.02919 D1 0.00290 0.00000 0.00030 0.00035 0.00065 0.00355 D2 3.13982 -0.00003 -0.00024 -0.00083 -0.00108 3.13874 D3 3.14021 0.00006 0.00078 0.00136 0.00215 -3.14083 D4 -0.00606 0.00003 0.00024 0.00018 0.00042 -0.00564 D5 0.07824 -0.00001 0.00002 0.00129 0.00130 0.07954 D6 2.14218 0.00004 0.00027 0.00162 0.00189 2.14407 D7 -2.04692 0.00003 0.00006 0.00199 0.00205 -2.04488 D8 -3.06785 -0.00005 -0.00050 0.00015 -0.00036 -3.06820 D9 -1.00391 0.00001 -0.00025 0.00049 0.00023 -1.00367 D10 1.09017 -0.00001 -0.00046 0.00085 0.00039 1.09056 D11 -2.97698 -0.00002 -0.00030 -0.00137 -0.00167 -2.97865 D12 -0.93376 -0.00002 -0.00044 -0.00100 -0.00145 -0.93521 D13 1.18205 -0.00002 -0.00052 -0.00119 -0.00171 1.18034 D14 1.17018 0.00001 -0.00027 -0.00070 -0.00096 1.16922 D15 -3.06979 0.00001 -0.00041 -0.00033 -0.00074 -3.07053 D16 -0.95398 0.00001 -0.00049 -0.00052 -0.00100 -0.95498 D17 -0.87706 0.00000 -0.00022 -0.00101 -0.00123 -0.87829 D18 1.16616 0.00001 -0.00036 -0.00065 -0.00101 1.16515 D19 -3.00122 0.00000 -0.00044 -0.00083 -0.00127 -3.00248 D20 -1.01683 0.00003 -0.00048 0.00185 0.00138 -1.01545 D21 2.10938 0.00000 -0.00105 0.00116 0.00010 2.10949 D22 -3.13684 0.00004 -0.00046 0.00186 0.00140 -3.13544 D23 -0.01062 0.00001 -0.00104 0.00116 0.00013 -0.01050 D24 1.08831 -0.00002 -0.00074 0.00157 0.00083 1.08914 D25 -2.06866 -0.00005 -0.00132 0.00087 -0.00045 -2.06911 D26 0.01184 -0.00003 -0.00011 -0.00049 -0.00060 0.01124 D27 -3.13227 0.00002 0.00029 0.00045 0.00074 -3.13153 D28 3.13742 -0.00006 -0.00072 -0.00121 -0.00193 3.13549 D29 -0.00669 -0.00001 -0.00031 -0.00027 -0.00058 -0.00727 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006574 0.001800 NO RMS Displacement 0.001945 0.001200 NO Predicted change in Energy=-4.475761D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867765 -1.924335 1.151640 2 1 0 -1.530614 -2.908968 1.414556 3 1 0 -2.859233 -1.658614 1.469210 4 6 0 -1.107177 -1.086198 0.479297 5 1 0 -0.118349 -1.388385 0.177035 6 6 0 -1.508424 0.309879 0.069538 7 1 0 -2.482434 0.555242 0.476140 8 1 0 -0.790272 1.018576 0.473229 9 6 0 -1.544467 0.471639 -1.474771 10 1 0 -1.673185 1.519332 -1.722977 11 1 0 -0.586782 0.154360 -1.879869 12 6 0 -2.654028 -0.339441 -2.096475 13 1 0 -2.619966 -1.396467 -1.903280 14 6 0 -3.632195 0.164640 -2.818733 15 1 0 -3.701447 1.216702 -3.027468 16 1 0 -4.405497 -0.453813 -3.233322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073451 0.000000 3 H 1.074461 1.825266 0.000000 4 C 1.316439 2.092008 2.092197 0.000000 5 H 2.073054 2.416221 3.042233 1.077246 0.000000 6 C 2.508343 3.488630 2.767441 1.509282 2.197263 7 H 2.642428 3.713130 2.455469 2.141418 3.075069 8 H 3.206549 4.106069 3.527028 2.128506 2.516481 9 C 3.569768 4.447123 3.864403 2.537018 2.867397 10 H 4.490003 5.429022 4.657908 3.458202 3.805572 11 H 3.892548 4.596523 4.434775 2.715779 2.613493 12 C 3.698696 4.493536 3.807418 3.095964 3.563537 13 H 3.190139 3.805572 3.391114 2.839273 3.253592 14 C 4.820881 5.637770 4.723154 4.337893 4.871717 15 H 5.540167 6.439351 5.403413 4.932645 5.467532 16 H 5.275453 5.991286 5.094731 5.006233 5.557301 6 7 8 9 10 6 C 0.000000 7 H 1.083616 0.000000 8 H 1.086721 1.754452 0.000000 9 C 1.553176 2.166293 2.159318 0.000000 10 H 2.168648 2.533865 2.419425 1.084359 0.000000 11 H 2.161897 3.050407 2.515025 1.087166 1.751581 12 C 2.534884 2.729149 3.452706 1.508473 2.134617 13 H 2.835340 3.080540 3.850715 2.197758 3.070959 14 C 3.587981 3.511511 4.432015 2.501818 2.621754 15 H 3.901682 3.768128 4.557310 2.760172 2.430458 16 H 4.459275 4.298426 5.382964 3.483454 3.693233 11 12 13 14 15 11 H 0.000000 12 C 2.136413 0.000000 13 H 2.557234 1.075076 0.000000 14 C 3.186866 1.316270 2.073577 0.000000 15 H 3.485210 2.094138 3.043362 1.074802 0.000000 16 H 4.096863 2.091207 2.417795 1.073482 1.824468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.274944 -0.970184 0.133045 2 1 0 3.006229 -1.487167 -0.458772 3 1 0 2.041929 -1.402569 1.088667 4 6 0 1.696818 0.135334 -0.287211 5 1 0 1.955520 0.538929 -1.251910 6 6 0 0.659789 0.916971 0.481910 7 1 0 0.515701 0.483845 1.464694 8 1 0 1.010559 1.936873 0.615033 9 6 0 -0.702810 0.958515 -0.262369 10 1 0 -1.362890 1.659577 0.236271 11 1 0 -0.536386 1.326555 -1.271715 12 6 0 -1.352011 -0.402009 -0.317207 13 1 0 -0.771927 -1.173837 -0.790041 14 6 0 -2.537185 -0.683840 0.181293 15 1 0 -3.142343 0.060730 0.665645 16 1 0 -2.953659 -1.671657 0.125356 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0037551 1.9312300 1.6600935 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6752855164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000029 0.000075 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661160 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 -0.000031990 -0.000034234 -0.000003031 2 1 -0.000000088 0.000001660 0.000005330 3 1 0.000004572 0.000005009 0.000026459 4 6 0.000022736 0.000032268 -0.000048862 5 1 0.000016805 0.000007374 0.000017265 6 6 -0.000002404 -0.000011146 0.000052084 7 1 -0.000009824 0.000008294 0.000005103 8 1 -0.000007154 -0.000003829 -0.000013402 9 6 0.000010114 -0.000035838 -0.000042645 10 1 0.000000983 0.000000852 0.000007961 11 1 0.000006581 0.000001932 -0.000000046 12 6 0.000017331 0.000001216 0.000039462 13 1 0.000014747 0.000003281 -0.000014315 14 6 -0.000045299 0.000021357 -0.000005389 15 1 0.000000478 0.000000500 -0.000017307 16 1 0.000002412 0.000001305 -0.000008667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052084 RMS 0.000020089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057594 RMS 0.000014245 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 1 2 3 4 5 6 DE= -2.34D-07 DEPred=-4.48D-07 R= 5.22D-01 Trust test= 5.22D-01 RLast= 6.44D-03 DXMaxT set to 5.05D-01 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00235 0.00237 0.00300 0.01264 0.01677 Eigenvalues --- 0.02660 0.02681 0.02840 0.03951 0.04412 Eigenvalues --- 0.04568 0.05342 0.05384 0.09040 0.09282 Eigenvalues --- 0.12493 0.12766 0.14804 0.15741 0.16000 Eigenvalues --- 0.16000 0.16008 0.16015 0.20568 0.21984 Eigenvalues --- 0.22012 0.23931 0.27397 0.28497 0.31653 Eigenvalues --- 0.36745 0.37173 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37388 0.37500 Eigenvalues --- 0.53941 0.63325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.28386423D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.66956 0.29629 0.02303 0.01112 Iteration 1 RMS(Cart)= 0.00098573 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02853 0.00000 0.00001 -0.00001 0.00000 2.02853 R2 2.03044 0.00000 0.00001 0.00000 0.00001 2.03045 R3 2.48771 0.00005 0.00004 0.00001 0.00005 2.48776 R4 2.03570 0.00001 0.00002 -0.00001 0.00002 2.03572 R5 2.85213 -0.00001 0.00001 -0.00006 -0.00004 2.85209 R6 2.04774 0.00001 0.00003 -0.00001 0.00003 2.04776 R7 2.05360 -0.00001 0.00001 -0.00002 -0.00002 2.05359 R8 2.93508 0.00004 0.00000 0.00007 0.00006 2.93514 R9 2.04914 0.00000 0.00002 -0.00001 0.00001 2.04915 R10 2.05445 0.00001 0.00002 -0.00001 0.00001 2.05446 R11 2.85060 0.00000 -0.00001 -0.00001 -0.00002 2.85058 R12 2.03160 -0.00001 0.00001 -0.00001 0.00000 2.03160 R13 2.48739 0.00006 0.00004 0.00002 0.00007 2.48746 R14 2.03108 0.00000 0.00001 0.00000 0.00001 2.03109 R15 2.02859 0.00000 0.00001 0.00000 0.00000 2.02859 A1 2.03116 -0.00001 -0.00009 0.00007 -0.00003 2.03113 A2 2.12659 0.00000 0.00005 -0.00006 -0.00001 2.12658 A3 2.12543 0.00001 0.00004 0.00000 0.00004 2.12547 A4 2.08868 0.00000 0.00005 -0.00005 0.00000 2.08869 A5 2.18215 0.00000 0.00004 -0.00003 0.00002 2.18217 A6 2.01234 0.00000 -0.00009 0.00007 -0.00002 2.01232 A7 1.92467 0.00000 0.00010 0.00002 0.00011 1.92479 A8 1.90359 0.00000 -0.00015 0.00013 -0.00002 1.90357 A9 1.95244 0.00001 0.00009 -0.00009 0.00001 1.95245 A10 1.88278 0.00000 -0.00011 0.00013 0.00002 1.88280 A11 1.90566 0.00000 0.00010 -0.00006 0.00004 1.90570 A12 1.89312 -0.00002 -0.00004 -0.00012 -0.00016 1.89296 A13 1.90813 -0.00002 -0.00004 -0.00010 -0.00014 1.90798 A14 1.89616 -0.00001 0.00009 -0.00010 -0.00001 1.89615 A15 1.95073 0.00003 0.00010 -0.00002 0.00008 1.95081 A16 1.87680 0.00001 -0.00011 0.00011 0.00001 1.87680 A17 1.91543 -0.00001 -0.00002 -0.00002 -0.00004 1.91539 A18 1.91501 0.00000 -0.00004 0.00014 0.00010 1.91512 A19 2.01672 -0.00001 -0.00011 0.00007 -0.00004 2.01668 A20 2.17348 0.00001 0.00004 0.00000 0.00004 2.17351 A21 2.09288 0.00000 0.00007 -0.00007 0.00000 2.09288 A22 2.12858 0.00001 0.00004 0.00001 0.00005 2.12862 A23 2.12541 0.00000 0.00006 -0.00007 -0.00001 2.12541 A24 2.02919 -0.00001 -0.00010 0.00006 -0.00004 2.02915 D1 0.00355 0.00000 -0.00018 0.00003 -0.00015 0.00340 D2 3.13874 0.00001 0.00026 0.00005 0.00031 3.13905 D3 -3.14083 -0.00003 -0.00057 -0.00006 -0.00064 -3.14147 D4 -0.00564 -0.00002 -0.00013 -0.00005 -0.00018 -0.00581 D5 0.07954 -0.00001 -0.00044 -0.00036 -0.00080 0.07875 D6 2.14407 0.00000 -0.00061 -0.00011 -0.00072 2.14335 D7 -2.04488 -0.00002 -0.00070 -0.00023 -0.00093 -2.04581 D8 -3.06820 0.00001 -0.00001 -0.00034 -0.00035 -3.06855 D9 -1.00367 0.00001 -0.00018 -0.00009 -0.00028 -1.00395 D10 1.09056 -0.00001 -0.00027 -0.00021 -0.00049 1.09007 D11 -2.97865 0.00001 0.00059 0.00057 0.00116 -2.97749 D12 -0.93521 0.00000 0.00049 0.00059 0.00108 -0.93413 D13 1.18034 0.00002 0.00057 0.00068 0.00126 1.18160 D14 1.16922 0.00000 0.00034 0.00065 0.00099 1.17020 D15 -3.07053 -0.00001 0.00024 0.00067 0.00090 -3.06963 D16 -0.95498 0.00000 0.00032 0.00076 0.00108 -0.95390 D17 -0.87829 0.00000 0.00044 0.00059 0.00104 -0.87725 D18 1.16515 0.00000 0.00034 0.00061 0.00095 1.16610 D19 -3.00248 0.00001 0.00042 0.00071 0.00113 -3.00136 D20 -1.01545 -0.00001 -0.00049 -0.00018 -0.00067 -1.01612 D21 2.10949 0.00000 -0.00020 -0.00012 -0.00032 2.10916 D22 -3.13544 0.00000 -0.00049 -0.00003 -0.00052 -3.13595 D23 -0.01050 0.00001 -0.00020 0.00004 -0.00017 -0.01067 D24 1.08914 0.00000 -0.00033 -0.00023 -0.00056 1.08858 D25 -2.06911 0.00001 -0.00004 -0.00017 -0.00021 -2.06932 D26 0.01124 0.00001 0.00020 -0.00022 -0.00002 0.01121 D27 -3.13153 -0.00001 -0.00014 -0.00020 -0.00034 -3.13187 D28 3.13549 0.00002 0.00050 -0.00016 0.00034 3.13583 D29 -0.00727 0.00000 0.00015 -0.00014 0.00002 -0.00725 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002613 0.001800 NO RMS Displacement 0.000986 0.001200 YES Predicted change in Energy=-6.830659D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867031 -1.924500 1.152467 2 1 0 -1.529273 -2.908820 1.415768 3 1 0 -2.858394 -1.659024 1.470592 4 6 0 -1.107068 -1.086277 0.479473 5 1 0 -0.118107 -1.388039 0.177191 6 6 0 -1.509006 0.309502 0.069460 7 1 0 -2.483266 0.554468 0.475738 8 1 0 -0.791315 1.018628 0.473195 9 6 0 -1.544566 0.471138 -1.474907 10 1 0 -1.672652 1.518916 -1.723095 11 1 0 -0.586911 0.153371 -1.879712 12 6 0 -2.654451 -0.339248 -2.096915 13 1 0 -2.620739 -1.396366 -1.904173 14 6 0 -3.632306 0.165441 -2.819235 15 1 0 -3.701077 1.217571 -3.027808 16 1 0 -4.405676 -0.452616 -3.234288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073450 0.000000 3 H 1.074468 1.825256 0.000000 4 C 1.316466 2.092026 2.092247 0.000000 5 H 2.073087 2.416244 3.042284 1.077255 0.000000 6 C 2.508357 3.488632 2.767511 1.509259 2.197237 7 H 2.642535 3.713237 2.455607 2.141490 3.075133 8 H 3.206334 4.105834 3.526675 2.128465 2.516520 9 C 3.570176 4.447511 3.865191 2.537035 2.867186 10 H 4.490407 5.429352 4.658854 3.458065 3.805008 11 H 3.892347 4.596221 4.434969 2.715334 2.612771 12 C 3.700207 4.495294 3.809266 3.096808 3.564346 13 H 3.192186 3.807995 3.393304 2.840620 3.255045 14 C 4.822703 5.639954 4.725488 4.338790 4.872521 15 H 5.541753 6.441212 5.405601 4.933317 5.467988 16 H 5.277762 5.994135 5.097588 5.007430 5.558458 6 7 8 9 10 6 C 0.000000 7 H 1.083630 0.000000 8 H 1.086712 1.754466 0.000000 9 C 1.553209 2.166360 2.159221 0.000000 10 H 2.168574 2.534190 2.418829 1.084362 0.000000 11 H 2.161921 3.050440 2.515278 1.087173 1.751592 12 C 2.534975 2.728841 3.452618 1.508464 2.134583 13 H 2.835695 3.080362 3.851087 2.197724 3.070917 14 C 3.587996 3.511193 4.431620 2.501864 2.621767 15 H 3.901645 3.767970 4.556679 2.760290 2.430554 16 H 4.459402 4.298158 5.382713 3.483488 3.693245 11 12 13 14 15 11 H 0.000000 12 C 2.136485 0.000000 13 H 2.557096 1.075074 0.000000 14 C 3.187048 1.316305 2.073607 0.000000 15 H 3.485494 2.094200 3.043411 1.074807 0.000000 16 H 4.096957 2.091234 2.417823 1.073482 1.824450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276063 -0.969650 0.132886 2 1 0 3.007835 -1.485885 -0.458981 3 1 0 2.043649 -1.402243 1.088568 4 6 0 1.697062 0.135513 -0.287181 5 1 0 1.955639 0.539630 -1.251704 6 6 0 0.659599 0.916328 0.482144 7 1 0 0.515293 0.482616 1.464653 8 1 0 1.009998 1.936262 0.615930 9 6 0 -0.702793 0.958091 -0.262572 10 1 0 -1.362689 1.659542 0.235772 11 1 0 -0.535946 1.325866 -1.271952 12 6 0 -1.352566 -0.402159 -0.317158 13 1 0 -0.772910 -1.174221 -0.790132 14 6 0 -2.537895 -0.683446 0.181369 15 1 0 -3.142807 0.061412 0.665599 16 1 0 -2.954880 -1.671042 0.125316 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0083404 1.9300528 1.6595260 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6634061628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 0.000000 -0.000027 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661220 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004104 -0.000005741 0.000005176 2 1 -0.000001657 -0.000001688 -0.000002062 3 1 0.000001004 -0.000000466 0.000000997 4 6 0.000000274 0.000011614 -0.000003654 5 1 0.000001516 0.000000190 0.000000808 6 6 0.000003582 -0.000006659 0.000020883 7 1 0.000002192 0.000002219 0.000001876 8 1 -0.000001983 -0.000003099 0.000001061 9 6 -0.000010460 0.000003047 -0.000017376 10 1 0.000001220 -0.000000408 -0.000002785 11 1 -0.000005886 0.000000387 -0.000003013 12 6 0.000015934 0.000001449 -0.000000338 13 1 0.000002420 -0.000003174 -0.000001249 14 6 -0.000003884 0.000003075 0.000000974 15 1 0.000002703 -0.000001320 -0.000005119 16 1 -0.000002871 0.000000575 0.000003822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020883 RMS 0.000005760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025337 RMS 0.000004143 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 1 2 3 4 5 6 7 DE= -6.01D-08 DEPred=-6.83D-08 R= 8.80D-01 Trust test= 8.80D-01 RLast= 3.86D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 1 1 0 Eigenvalues --- 0.00234 0.00238 0.00359 0.01263 0.01690 Eigenvalues --- 0.02681 0.02747 0.02820 0.03919 0.04417 Eigenvalues --- 0.04748 0.05345 0.05391 0.09009 0.09539 Eigenvalues --- 0.12619 0.12745 0.14770 0.15669 0.15988 Eigenvalues --- 0.16000 0.16003 0.16016 0.20440 0.21902 Eigenvalues --- 0.22022 0.24255 0.27024 0.28530 0.30912 Eigenvalues --- 0.36815 0.37170 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37257 0.37365 0.37500 Eigenvalues --- 0.54004 0.62000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.81973368D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.70460 0.20804 0.08903 0.00085 -0.00253 Iteration 1 RMS(Cart)= 0.00018007 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R2 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.48776 0.00001 0.00000 0.00001 0.00002 2.48778 R4 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R5 2.85209 0.00000 0.00002 -0.00004 -0.00002 2.85207 R6 2.04776 0.00000 -0.00001 0.00001 0.00000 2.04776 R7 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 R8 2.93514 0.00003 0.00000 0.00007 0.00007 2.93521 R9 2.04915 0.00000 -0.00001 0.00001 0.00000 2.04915 R10 2.05446 0.00000 -0.00001 0.00000 -0.00001 2.05445 R11 2.85058 -0.00001 0.00000 -0.00003 -0.00003 2.85055 R12 2.03160 0.00000 0.00000 0.00001 0.00001 2.03160 R13 2.48746 0.00000 0.00000 0.00001 0.00001 2.48746 R14 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 2.03113 0.00000 -0.00001 0.00000 -0.00001 2.03112 A2 2.12658 0.00000 0.00002 -0.00001 0.00000 2.12658 A3 2.12547 0.00000 0.00000 0.00001 0.00001 2.12547 A4 2.08869 0.00000 0.00000 -0.00001 -0.00001 2.08868 A5 2.18217 0.00000 0.00000 0.00001 0.00001 2.18218 A6 2.01232 0.00000 0.00000 0.00000 -0.00001 2.01231 A7 1.92479 0.00000 0.00000 0.00001 0.00001 1.92480 A8 1.90357 0.00000 -0.00005 0.00005 0.00000 1.90357 A9 1.95245 0.00000 0.00003 -0.00003 -0.00001 1.95245 A10 1.88280 0.00000 -0.00004 0.00003 -0.00001 1.88278 A11 1.90570 0.00000 0.00002 -0.00001 0.00001 1.90571 A12 1.89296 0.00000 0.00005 -0.00005 0.00000 1.89296 A13 1.90798 0.00000 0.00004 -0.00001 0.00002 1.90801 A14 1.89615 0.00000 0.00004 -0.00003 0.00001 1.89616 A15 1.95081 0.00000 0.00001 0.00000 0.00000 1.95082 A16 1.87680 0.00000 -0.00004 0.00002 -0.00001 1.87679 A17 1.91539 0.00000 -0.00001 0.00003 0.00002 1.91541 A18 1.91512 0.00000 -0.00005 0.00000 -0.00004 1.91507 A19 2.01668 0.00000 0.00000 -0.00001 -0.00001 2.01667 A20 2.17351 0.00000 -0.00001 0.00001 0.00001 2.17352 A21 2.09288 0.00000 0.00001 -0.00001 0.00000 2.09288 A22 2.12862 0.00000 -0.00001 0.00002 0.00001 2.12863 A23 2.12541 0.00000 0.00001 -0.00002 0.00000 2.12541 A24 2.02915 0.00000 -0.00001 0.00000 -0.00001 2.02915 D1 0.00340 0.00000 -0.00002 -0.00003 -0.00005 0.00334 D2 3.13905 0.00000 -0.00003 -0.00005 -0.00007 3.13897 D3 -3.14147 0.00000 0.00001 -0.00005 -0.00005 -3.14151 D4 -0.00581 0.00000 0.00000 -0.00007 -0.00007 -0.00588 D5 0.07875 0.00000 0.00012 -0.00003 0.00009 0.07883 D6 2.14335 0.00000 0.00003 0.00004 0.00007 2.14342 D7 -2.04581 0.00000 0.00008 0.00000 0.00007 -2.04573 D8 -3.06855 0.00000 0.00011 -0.00004 0.00007 -3.06849 D9 -1.00395 0.00000 0.00003 0.00003 0.00005 -1.00390 D10 1.09007 0.00000 0.00007 -0.00002 0.00005 1.09013 D11 -2.97749 0.00000 -0.00015 -0.00009 -0.00023 -2.97772 D12 -0.93413 0.00000 -0.00015 -0.00009 -0.00023 -0.93436 D13 1.18160 0.00000 -0.00017 -0.00011 -0.00028 1.18132 D14 1.17020 0.00000 -0.00017 -0.00007 -0.00025 1.16996 D15 -3.06963 0.00000 -0.00017 -0.00007 -0.00024 -3.06987 D16 -0.95390 0.00000 -0.00019 -0.00009 -0.00029 -0.95419 D17 -0.87725 0.00000 -0.00016 -0.00008 -0.00024 -0.87749 D18 1.16610 0.00000 -0.00016 -0.00008 -0.00023 1.16587 D19 -3.00136 0.00000 -0.00018 -0.00010 -0.00028 -3.00163 D20 -1.01612 0.00000 0.00010 0.00001 0.00011 -1.01601 D21 2.10916 0.00000 0.00009 -0.00003 0.00006 2.10922 D22 -3.13595 0.00000 0.00006 0.00001 0.00007 -3.13588 D23 -0.01067 0.00000 0.00004 -0.00003 0.00001 -0.01065 D24 1.08858 0.00000 0.00013 -0.00003 0.00010 1.08868 D25 -2.06932 0.00000 0.00011 -0.00007 0.00004 -2.06928 D26 0.01121 0.00001 0.00007 0.00010 0.00017 0.01139 D27 -3.13187 0.00000 0.00007 0.00006 0.00013 -3.13174 D28 3.13583 0.00000 0.00005 0.00006 0.00012 3.13595 D29 -0.00725 0.00000 0.00005 0.00002 0.00007 -0.00718 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000465 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-5.171443D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5093 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5085 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3753 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.844 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7804 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.673 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0289 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.2973 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.2823 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.0667 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.8672 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8763 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.1887 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.4585 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3195 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6413 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7733 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5329 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7437 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7281 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5472 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.5332 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9131 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9612 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7768 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2619 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1947 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.8543 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9927 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.3331 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 4.5119 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 122.8049 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -117.2162 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -175.8152 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -57.5222 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 62.4567 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -170.5973 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -53.5217 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.7005 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 67.0477 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.8766 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -54.6544 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2628 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 66.8128 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -171.965 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -58.2195 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 120.8461 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -179.6768 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -0.6112 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 62.371 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -118.5634 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.6425 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.443 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.6698 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.4156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867031 -1.924500 1.152467 2 1 0 -1.529273 -2.908820 1.415768 3 1 0 -2.858394 -1.659024 1.470592 4 6 0 -1.107068 -1.086277 0.479473 5 1 0 -0.118107 -1.388039 0.177191 6 6 0 -1.509006 0.309502 0.069460 7 1 0 -2.483266 0.554468 0.475738 8 1 0 -0.791315 1.018628 0.473195 9 6 0 -1.544566 0.471138 -1.474907 10 1 0 -1.672652 1.518916 -1.723095 11 1 0 -0.586911 0.153371 -1.879712 12 6 0 -2.654451 -0.339248 -2.096915 13 1 0 -2.620739 -1.396366 -1.904173 14 6 0 -3.632306 0.165441 -2.819235 15 1 0 -3.701077 1.217571 -3.027808 16 1 0 -4.405676 -0.452616 -3.234288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073450 0.000000 3 H 1.074468 1.825256 0.000000 4 C 1.316466 2.092026 2.092247 0.000000 5 H 2.073087 2.416244 3.042284 1.077255 0.000000 6 C 2.508357 3.488632 2.767511 1.509259 2.197237 7 H 2.642535 3.713237 2.455607 2.141490 3.075133 8 H 3.206334 4.105834 3.526675 2.128465 2.516520 9 C 3.570176 4.447511 3.865191 2.537035 2.867186 10 H 4.490407 5.429352 4.658854 3.458065 3.805008 11 H 3.892347 4.596221 4.434969 2.715334 2.612771 12 C 3.700207 4.495294 3.809266 3.096808 3.564346 13 H 3.192186 3.807995 3.393304 2.840620 3.255045 14 C 4.822703 5.639954 4.725488 4.338790 4.872521 15 H 5.541753 6.441212 5.405601 4.933317 5.467988 16 H 5.277762 5.994135 5.097588 5.007430 5.558458 6 7 8 9 10 6 C 0.000000 7 H 1.083630 0.000000 8 H 1.086712 1.754466 0.000000 9 C 1.553209 2.166360 2.159221 0.000000 10 H 2.168574 2.534190 2.418829 1.084362 0.000000 11 H 2.161921 3.050440 2.515278 1.087173 1.751592 12 C 2.534975 2.728841 3.452618 1.508464 2.134583 13 H 2.835695 3.080362 3.851087 2.197724 3.070917 14 C 3.587996 3.511193 4.431620 2.501864 2.621767 15 H 3.901645 3.767970 4.556679 2.760290 2.430554 16 H 4.459402 4.298158 5.382713 3.483488 3.693245 11 12 13 14 15 11 H 0.000000 12 C 2.136485 0.000000 13 H 2.557096 1.075074 0.000000 14 C 3.187048 1.316305 2.073607 0.000000 15 H 3.485494 2.094200 3.043411 1.074807 0.000000 16 H 4.096957 2.091234 2.417823 1.073482 1.824450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276063 -0.969650 0.132886 2 1 0 3.007835 -1.485885 -0.458981 3 1 0 2.043649 -1.402243 1.088568 4 6 0 1.697062 0.135513 -0.287181 5 1 0 1.955639 0.539630 -1.251704 6 6 0 0.659599 0.916328 0.482144 7 1 0 0.515293 0.482616 1.464653 8 1 0 1.009998 1.936262 0.615930 9 6 0 -0.702793 0.958091 -0.262572 10 1 0 -1.362689 1.659542 0.235772 11 1 0 -0.535946 1.325866 -1.271952 12 6 0 -1.352566 -0.402159 -0.317158 13 1 0 -0.772910 -1.174221 -0.790132 14 6 0 -2.537895 -0.683446 0.181369 15 1 0 -3.142807 0.061412 0.665599 16 1 0 -2.954880 -1.671042 0.125316 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0083404 1.9300528 1.6595260 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35807 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50525 0.52539 Alpha virt. eigenvalues -- 0.59831 0.60601 0.86677 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95010 0.96970 1.01303 1.02700 1.04080 Alpha virt. eigenvalues -- 1.08677 1.10365 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38375 1.40006 1.40321 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53743 1.59659 1.63877 1.66024 Alpha virt. eigenvalues -- 1.73925 1.77061 2.01322 2.08156 2.33006 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195650 0.395995 0.399409 0.541979 -0.041056 -0.078901 2 H 0.395995 0.466344 -0.021369 -0.051579 -0.002096 0.002579 3 H 0.399409 -0.021369 0.464954 -0.054379 0.002299 -0.001786 4 C 0.541979 -0.051579 -0.054379 5.288889 0.397755 0.270164 5 H -0.041056 -0.002096 0.002299 0.397755 0.460403 -0.040630 6 C -0.078901 0.002579 -0.001786 0.270164 -0.040630 5.455987 7 H 0.001850 0.000054 0.002248 -0.048854 0.002209 0.388731 8 H 0.001059 -0.000063 0.000055 -0.048692 -0.000654 0.386854 9 C 0.000616 -0.000071 0.000001 -0.091482 0.000037 0.248833 10 H -0.000048 0.000001 0.000000 0.003526 -0.000037 -0.037514 11 H 0.000181 0.000000 0.000006 -0.001456 0.001979 -0.048722 12 C 0.000110 0.000002 0.000066 -0.000163 0.000154 -0.090474 13 H 0.001673 0.000035 0.000050 0.004259 0.000078 -0.001726 14 C 0.000054 0.000000 0.000004 0.000198 0.000000 0.000540 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000013 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001850 0.001059 0.000616 -0.000048 0.000181 0.000110 2 H 0.000054 -0.000063 -0.000071 0.000001 0.000000 0.000002 3 H 0.002248 0.000055 0.000001 0.000000 0.000006 0.000066 4 C -0.048854 -0.048692 -0.091482 0.003526 -0.001456 -0.000163 5 H 0.002209 -0.000654 0.000037 -0.000037 0.001979 0.000154 6 C 0.388731 0.386854 0.248833 -0.037514 -0.048722 -0.090474 7 H 0.489417 -0.021918 -0.041347 -0.000744 0.003158 -0.000315 8 H -0.021918 0.503824 -0.044841 -0.002194 -0.000457 0.004086 9 C -0.041347 -0.044841 5.462640 0.393966 0.383749 0.265665 10 H -0.000744 -0.002194 0.393966 0.491675 -0.023283 -0.050610 11 H 0.003158 -0.000457 0.383749 -0.023283 0.514252 -0.048364 12 C -0.000315 0.004086 0.265665 -0.050610 -0.048364 5.290701 13 H 0.000339 0.000020 -0.039530 0.002173 -0.000048 0.394987 14 C 0.000863 -0.000026 -0.080359 0.001973 0.000664 0.544567 15 H 0.000046 -0.000001 -0.001840 0.002396 0.000083 -0.054819 16 H -0.000011 0.000001 0.002671 0.000058 -0.000066 -0.051774 13 14 15 16 1 C 0.001673 0.000054 0.000000 0.000000 2 H 0.000035 0.000000 0.000000 0.000000 3 H 0.000050 0.000004 0.000000 0.000000 4 C 0.004259 0.000198 -0.000001 0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001726 0.000540 0.000013 -0.000070 7 H 0.000339 0.000863 0.000046 -0.000011 8 H 0.000020 -0.000026 -0.000001 0.000001 9 C -0.039530 -0.080359 -0.001840 0.002671 10 H 0.002173 0.001973 0.002396 0.000058 11 H -0.000048 0.000664 0.000083 -0.000066 12 C 0.394987 0.544567 -0.054819 -0.051774 13 H 0.441880 -0.038970 0.002189 -0.001941 14 C -0.038970 5.195733 0.399797 0.396778 15 H 0.002189 0.399797 0.472544 -0.021971 16 H -0.001941 0.396778 -0.021971 0.467842 Mulliken charges: 1 1 C -0.418569 2 H 0.210167 3 H 0.208444 4 C -0.210164 5 H 0.219559 6 C -0.453878 7 H 0.224275 8 H 0.222946 9 C -0.458709 10 H 0.218663 11 H 0.218323 12 C -0.203819 13 H 0.234532 14 C -0.421818 15 H 0.201566 16 H 0.208482 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000042 4 C 0.009395 6 C -0.006657 9 C -0.021723 12 C 0.030714 14 C -0.011770 Electronic spatial extent (au): = 772.0579 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2968 Z= -0.0516 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0490 YY= -37.4381 ZZ= -39.2189 XY= -0.8899 XZ= -2.1011 YZ= -0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1470 YY= 1.4639 ZZ= -0.3169 XY= -0.8899 XZ= -2.1011 YZ= -0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7485 YYY= -0.4723 ZZZ= -0.0854 XYY= -0.1314 XXY= -4.9277 XXZ= 1.0527 XZZ= 4.0060 YZZ= 0.8153 YYZ= 0.1328 XYZ= -1.8107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8770 YYYY= -212.8746 ZZZZ= -90.0068 XXXY= -11.2226 XXXZ= -30.2895 YYYX= 2.8075 YYYZ= 1.4233 ZZZX= -2.5795 ZZZY= -2.9709 XXYY= -148.5353 XXZZ= -145.8828 YYZZ= -50.9560 XXYZ= 1.3002 YYXZ= 0.0232 ZZXY= -3.3533 N-N= 2.176634061628D+02 E-N=-9.735436169291D+02 KE= 2.312810850978D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RHF|3-21G|C6H10|NK2413|18-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-1.8670313117,-1.9245000946,1.1524666802|H,-1.52927 25709,-2.9088202051,1.4157680926|H,-2.8583935059,-1.6590240261,1.47059 24916|C,-1.107068089,-1.0862765775,0.4794725964|H,-0.1181070347,-1.388 0387444,0.1771911195|C,-1.5090058076,0.3095021881,0.0694595646|H,-2.48 32663598,0.5544680314,0.4757376047|H,-0.7913145294,1.0186280671,0.4731 95474|C,-1.5445660323,0.471138399,-1.4749069763|H,-1.6726518366,1.5189 160891,-1.7230947612|H,-0.5869114248,0.1533713521,-1.8797118823|C,-2.6 544508799,-0.3392476092,-2.0969146743|H,-2.6207390894,-1.3963660211,-1 .9041733884|C,-3.6323059117,0.1654413183,-2.8192348623|H,-3.7010767309 ,1.2175713799,-3.0278079015|H,-4.4056758755,-0.4526156369,-3.234287747 3||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=2.328e-009| RMSF=5.760e-006|Dipole=0.1140838,0.053838,0.0451568|Quadrupole=0.79063 35,1.3542842,-2.1449177,0.0153222,-0.0867244,-0.5819046|PG=C01 [X(C6H1 0)]||@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 14:44:28 2016.