Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5768. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\ga uche_5.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; -------- gauche 5 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.30848 -1.45244 0. H -4.77532 -2.38015 0. H -6.37848 -1.45244 0. C -4.63321 -0.27746 0. H -3.56321 -0.27746 0. C -8.59679 -0.87104 0.19616 H -8.92562 0.1463 0.23847 H -9.14024 -1.58312 -0.38908 C -7.49436 -1.26076 0.88124 H -7.16553 -2.2781 0.83893 C -5.54048 0.26574 1.19734 H -5.92045 0.84432 0.3814 H -4.73882 0.79587 1.66766 C -7.07886 0.19779 1.0507 H -7.37364 1.12937 0.61464 H -7.48886 0.11957 2.03594 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(4,11) 1.5974 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) 1.3552 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,14) 1.526 estimate D2E/DX2 ! ! R11 R(11,12) 1.07 estimate D2E/DX2 ! ! R12 R(11,13) 1.07 estimate D2E/DX2 ! ! R13 R(11,14) 1.5468 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(1,4,11) 90.6774 estimate D2E/DX2 ! ! A6 A(5,4,11) 124.6075 estimate D2E/DX2 ! ! A7 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A8 A(7,6,9) 120.2269 estimate D2E/DX2 ! ! A9 A(8,6,9) 119.8865 estimate D2E/DX2 ! ! A10 A(6,9,10) 120.2269 estimate D2E/DX2 ! ! A11 A(6,9,14) 90.1586 estimate D2E/DX2 ! ! A12 A(10,9,14) 146.0438 estimate D2E/DX2 ! ! A13 A(4,11,12) 79.2799 estimate D2E/DX2 ! ! A14 A(4,11,13) 94.1525 estimate D2E/DX2 ! ! A15 A(4,11,14) 118.6104 estimate D2E/DX2 ! ! A16 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A17 A(12,11,14) 66.3156 estimate D2E/DX2 ! ! A18 A(13,11,14) 143.9546 estimate D2E/DX2 ! ! A19 A(9,14,11) 108.8628 estimate D2E/DX2 ! ! A20 A(9,14,15) 135.3881 estimate D2E/DX2 ! ! A21 A(9,14,16) 85.8741 estimate D2E/DX2 ! ! A22 A(11,14,15) 105.9248 estimate D2E/DX2 ! ! A23 A(11,14,16) 107.2776 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,11) -131.4455 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,11) 48.5545 estimate D2E/DX2 ! ! D5 D(1,4,11,12) -107.4169 estimate D2E/DX2 ! ! D6 D(1,4,11,13) 143.5325 estimate D2E/DX2 ! ! D7 D(1,4,11,14) -52.0947 estimate D2E/DX2 ! ! D8 D(5,4,11,12) 124.7326 estimate D2E/DX2 ! ! D9 D(5,4,11,13) 15.682 estimate D2E/DX2 ! ! D10 D(5,4,11,14) -179.9452 estimate D2E/DX2 ! ! D11 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,9,14) -15.929 estimate D2E/DX2 ! ! D13 D(8,6,9,10) 0.0 estimate D2E/DX2 ! ! D14 D(8,6,9,14) 164.071 estimate D2E/DX2 ! ! D15 D(6,9,14,11) -153.0356 estimate D2E/DX2 ! ! D16 D(6,9,14,15) -13.6451 estimate D2E/DX2 ! ! D17 D(6,9,14,16) 100.1048 estimate D2E/DX2 ! ! D18 D(10,9,14,11) 1.8427 estimate D2E/DX2 ! ! D19 D(10,9,14,15) 141.2333 estimate D2E/DX2 ! ! D20 D(10,9,14,16) -105.0169 estimate D2E/DX2 ! ! D21 D(4,11,14,9) 60.5525 estimate D2E/DX2 ! ! D22 D(4,11,14,15) -91.064 estimate D2E/DX2 ! ! D23 D(4,11,14,16) 152.0792 estimate D2E/DX2 ! ! D24 D(12,11,14,9) 122.4772 estimate D2E/DX2 ! ! D25 D(12,11,14,15) -29.1393 estimate D2E/DX2 ! ! D26 D(12,11,14,16) -145.9962 estimate D2E/DX2 ! ! D27 D(13,11,14,9) -146.6148 estimate D2E/DX2 ! ! D28 D(13,11,14,15) 61.7687 estimate D2E/DX2 ! ! D29 D(13,11,14,16) -55.0882 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 -5.308483 -1.452442 0.000000 2 1 0 -4.775320 -2.380147 0.000000 3 1 0 -6.378483 -1.452442 0.000000 4 6 0 -4.633209 -0.277465 0.000000 5 1 0 -3.563209 -0.277465 0.000000 6 6 0 -8.596787 -0.871042 0.196155 7 1 0 -8.925618 0.146297 0.238473 8 1 0 -9.140241 -1.583119 -0.389084 9 6 0 -7.494364 -1.260765 0.881244 10 1 0 -7.165532 -2.278104 0.838926 11 6 0 -5.540483 0.265739 1.197342 12 1 0 -5.920447 0.844324 0.381397 13 1 0 -4.738818 0.795867 1.667660 14 6 0 -7.078862 0.197787 1.050705 15 1 0 -7.373643 1.129372 0.614638 16 1 0 -7.488860 0.119570 2.035938 --------------------------------------------------------------------- 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 3.345063 4.113330 2.301602 4.012575 5.072250 7 H 3.961881 4.864645 3.016742 4.319863 5.384410 8 H 3.853677 4.454119 2.792090 4.708445 5.741028 9 C 2.364615 3.069659 1.434754 3.151139 4.146980 10 H 2.198669 2.535217 1.415966 3.334519 4.205126 11 C 2.107036 3.003301 2.255664 1.597449 2.374513 12 H 2.407301 3.442963 2.372845 1.749530 2.638265 13 H 2.856659 3.587407 3.244146 1.986022 2.305469 14 C 2.638461 3.613313 2.077924 2.703897 3.699954 15 H 3.362801 4.409738 2.834411 3.141170 4.108087 16 H 3.371988 4.213897 2.801643 3.529507 4.439979 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 9 C 1.355200 2.107479 2.103938 0.000000 10 H 2.107479 3.055514 2.427032 1.070000 0.000000 11 C 3.411106 3.520346 4.346640 2.499557 3.039800 12 H 3.184272 3.088482 4.105263 2.675529 3.392510 13 H 4.452845 4.471444 5.409462 3.527211 4.003129 14 C 2.043709 2.018138 3.081217 1.526019 2.486443 15 H 2.381777 1.875250 3.389090 2.407988 3.421185 16 H 2.365082 2.301275 3.392188 1.799632 2.699300 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 1.546845 1.485903 2.492817 0.000000 15 H 2.108526 1.499144 2.856988 1.070000 0.000000 16 H 2.126213 2.392214 2.855824 1.070000 1.747302 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076822 1.137775 0.003112 2 1 0 -1.508040 2.005675 0.456655 3 1 0 -0.013864 1.056552 -0.088663 4 6 0 -1.872326 0.141065 -0.455481 5 1 0 -2.935284 0.222289 -0.363706 6 6 0 2.136610 0.282158 -0.359129 7 1 0 2.357155 -0.669042 -0.796712 8 1 0 2.726802 1.136911 -0.615975 9 6 0 1.112343 0.408027 0.519279 10 1 0 0.891798 1.359227 0.956863 11 6 0 -0.977020 -0.946071 0.298447 12 1 0 -0.696140 -1.127209 -0.718016 13 1 0 -1.809374 -1.567710 0.554673 14 6 0 0.552120 -0.936872 0.065262 15 1 0 0.727306 -1.595737 -0.759424 16 1 0 1.010213 -1.337451 0.945368 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2269651 2.7486224 2.2164716 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 233.7520414613 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= 6.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4724447. 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) = -231.190255921 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 1.9962 ********************************************************************** 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 -- -11.21256 -11.19692 -11.16195 -11.15228 -11.14696 Alpha occ. eigenvalues -- -11.13752 -1.17024 -1.07010 -0.98965 -0.86362 Alpha occ. eigenvalues -- -0.82239 -0.75086 -0.66643 -0.65856 -0.62697 Alpha occ. eigenvalues -- -0.60479 -0.56335 -0.53350 -0.47219 -0.43889 Alpha occ. eigenvalues -- -0.40090 -0.32392 -0.24996 Alpha virt. eigenvalues -- 0.14654 0.15710 0.22212 0.25435 0.27761 Alpha virt. eigenvalues -- 0.30966 0.32649 0.34159 0.35469 0.38041 Alpha virt. eigenvalues -- 0.41044 0.43342 0.47856 0.49470 0.50652 Alpha virt. eigenvalues -- 0.53588 0.58451 0.91700 0.93406 0.94651 Alpha virt. eigenvalues -- 0.96181 1.00227 1.02605 1.04579 1.07513 Alpha virt. eigenvalues -- 1.09150 1.10613 1.13477 1.16269 1.20237 Alpha virt. eigenvalues -- 1.20463 1.28109 1.28846 1.29900 1.30846 Alpha virt. eigenvalues -- 1.34294 1.36475 1.38246 1.39424 1.43507 Alpha virt. eigenvalues -- 1.44511 1.47124 1.57196 1.66829 1.70748 Alpha virt. eigenvalues -- 1.82467 1.94685 2.04889 2.28332 2.46465 Alpha virt. eigenvalues -- 2.55311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.638076 0.362539 0.431279 0.382809 -0.048789 -0.011678 2 H 0.362539 0.513506 -0.031187 -0.049999 -0.002645 0.000259 3 H 0.431279 -0.031187 0.584860 -0.072793 0.002352 -0.004427 4 C 0.382809 -0.049999 -0.072793 5.732145 0.410167 0.002163 5 H -0.048789 -0.002645 0.002352 0.410167 0.452097 -0.000005 6 C -0.011678 0.000259 -0.004427 0.002163 -0.000005 5.487332 7 H -0.000266 0.000002 0.000653 0.000059 0.000000 0.433798 8 H 0.000072 0.000003 0.000291 -0.000020 0.000000 0.392964 9 C -0.090898 -0.000532 -0.104580 -0.000439 -0.000015 0.385702 10 H -0.039206 0.002742 -0.048938 0.002640 -0.000053 -0.038821 11 C -0.253541 0.014513 -0.031322 0.230247 -0.025263 0.021284 12 H 0.016644 -0.001219 0.010375 -0.149887 0.002653 -0.005147 13 H 0.008485 -0.000351 0.000336 -0.071896 -0.001645 -0.000056 14 C -0.059110 0.002565 -0.066846 -0.045644 0.000563 -0.282890 15 H 0.000768 0.000036 -0.002397 0.006546 -0.000061 -0.024656 16 H 0.000076 -0.000049 0.005247 0.002349 -0.000006 -0.007904 7 8 9 10 11 12 1 C -0.000266 0.000072 -0.090898 -0.039206 -0.253541 0.016644 2 H 0.000002 0.000003 -0.000532 0.002742 0.014513 -0.001219 3 H 0.000653 0.000291 -0.104580 -0.048938 -0.031322 0.010375 4 C 0.000059 -0.000020 -0.000439 0.002640 0.230247 -0.149887 5 H 0.000000 0.000000 -0.000015 -0.000053 -0.025263 0.002653 6 C 0.433798 0.392964 0.385702 -0.038821 0.021284 -0.005147 7 H 0.466712 -0.020634 -0.079701 0.000925 0.001980 -0.000822 8 H -0.020634 0.472185 -0.052896 -0.000480 -0.000311 0.000036 9 C -0.079701 -0.052896 5.954873 0.438112 -0.138204 0.031640 10 H 0.000925 -0.000480 0.438112 0.384799 -0.001880 0.000356 11 C 0.001980 -0.000311 -0.138204 -0.001880 5.927188 0.299353 12 H -0.000822 0.000036 0.031640 0.000356 0.299353 0.705237 13 H -0.000012 0.000001 0.001431 -0.000051 0.396069 -0.015358 14 C -0.018981 0.008782 0.229282 0.001240 0.223941 -0.174828 15 H -0.004943 0.000657 -0.025368 0.000213 -0.080548 -0.069688 16 H 0.001215 -0.000443 -0.094021 0.000715 -0.026694 0.011843 13 14 15 16 1 C 0.008485 -0.059110 0.000768 0.000076 2 H -0.000351 0.002565 0.000036 -0.000049 3 H 0.000336 -0.066846 -0.002397 0.005247 4 C -0.071896 -0.045644 0.006546 0.002349 5 H -0.001645 0.000563 -0.000061 -0.000006 6 C -0.000056 -0.282890 -0.024656 -0.007904 7 H -0.000012 -0.018981 -0.004943 0.001215 8 H 0.000001 0.008782 0.000657 -0.000443 9 C 0.001431 0.229282 -0.025368 -0.094021 10 H -0.000051 0.001240 0.000213 0.000715 11 C 0.396069 0.223941 -0.080548 -0.026694 12 H -0.015358 -0.174828 -0.069688 0.011843 13 H 0.430071 -0.001578 0.002459 -0.003177 14 C -0.001578 5.941659 0.458698 0.342295 15 H 0.002459 0.458698 0.505727 -0.039900 16 H -0.003177 0.342295 -0.039900 0.486089 Mulliken charges: 1 1 C -0.337259 2 H 0.189816 3 H 0.327097 4 C -0.378448 5 H 0.210651 6 C -0.347917 7 H 0.220015 8 H 0.199794 9 C -0.454385 10 H 0.297687 11 C -0.556812 12 H 0.338811 13 H 0.255272 14 C -0.559146 15 H 0.272458 16 H 0.322364 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.179654 4 C -0.167796 6 C 0.071893 9 C -0.156698 11 C 0.037272 14 C 0.035676 Electronic spatial extent (au): = 610.3488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7591 Y= -0.0970 Z= 0.0742 Tot= 0.7689 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2718 YY= -37.3703 ZZ= -42.2460 XY= -0.4927 XZ= -2.1908 YZ= 2.9903 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3091 YY= 2.5924 ZZ= -2.2833 XY= -0.4927 XZ= -2.1908 YZ= 2.9903 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.9738 YYY= 2.4484 ZZZ= 1.2981 XYY= 3.9901 XXY= -1.5255 XXZ= -1.2696 XZZ= 3.9679 YZZ= -1.1200 YYZ= 1.2904 XYZ= 0.2370 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -536.9806 YYYY= -217.2747 ZZZZ= -88.2621 XXXY= 0.4089 XXXZ= -16.3672 YYYX= 0.6964 YYYZ= 10.0905 ZZZX= -3.9915 ZZZY= 4.9501 XXYY= -119.8595 XXZZ= -113.5234 YYZZ= -48.3819 XXYZ= 0.2199 YYXZ= -4.4999 ZZXY= -1.6613 N-N= 2.337520414613D+02 E-N=-1.005534966066D+03 KE= 2.320793535178D+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 0.087873800 -0.007859320 -0.079641810 2 1 -0.005587576 -0.017966708 -0.020151212 3 1 0.067788083 -0.005329486 -0.031297501 4 6 -0.035658430 -0.128152057 0.026230143 5 1 0.002763813 0.008807757 0.004951298 6 6 -0.028620192 -0.087820029 -0.003983308 7 1 -0.009622744 -0.008847035 -0.014025135 8 1 -0.017092509 0.000919369 0.001036000 9 6 -0.155757692 0.055806588 -0.081945043 10 1 -0.010329457 0.005492509 0.036772022 11 6 0.028177020 0.117739521 -0.071526311 12 1 0.060787467 0.083860795 0.005385787 13 1 -0.027525241 0.013396804 0.042817849 14 6 0.073251768 -0.050391808 0.183773567 15 1 -0.033187103 -0.024456691 -0.023071750 16 1 0.002738992 0.044799792 0.024675403 ------------------------------------------------------------------- Cartesian Forces: Max 0.183773567 RMS 0.058381399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.397561034 RMS 0.090455420 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 --- 0.00230 0.00230 0.00422 0.01144 0.01314 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02699 Eigenvalues --- 0.03329 0.03900 0.06543 0.08541 0.10339 Eigenvalues --- 0.11838 0.13180 0.14250 0.14981 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.20859 0.21599 Eigenvalues --- 0.21855 0.22505 0.23980 0.27921 0.29794 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=-6.46522005D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.21753545 RMS(Int)= 0.00980955 Iteration 2 RMS(Cart)= 0.02557011 RMS(Int)= 0.00040265 Iteration 3 RMS(Cart)= 0.00029122 RMS(Int)= 0.00038146 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00038146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01279 0.00000 0.00454 0.00454 2.02655 R2 2.02201 -0.06779 0.00000 -0.02407 -0.02407 1.99794 R3 2.56096 -0.04777 0.00000 -0.01457 -0.01457 2.54638 R4 2.02201 0.00276 0.00000 0.00098 0.00098 2.02299 R5 3.01874 0.19261 0.00000 0.07862 0.07862 3.09736 R6 2.02201 -0.00601 0.00000 -0.00213 -0.00213 2.01987 R7 2.02201 0.00750 0.00000 0.00266 0.00266 2.02467 R8 2.56096 0.02606 0.00000 0.00795 0.00795 2.56891 R9 2.02201 -0.00985 0.00000 -0.00350 -0.00350 2.01851 R10 2.88376 0.10012 0.00000 0.03835 0.03835 2.92210 R11 2.02201 0.01965 0.00000 0.00698 0.00698 2.02899 R12 2.02201 0.00484 0.00000 0.00172 0.00172 2.02372 R13 2.92311 0.16879 0.00000 0.06596 0.06596 2.98907 R14 2.02201 -0.00275 0.00000 -0.00098 -0.00098 2.02103 R15 2.02201 0.01840 0.00000 0.00653 0.00653 2.02854 A1 2.09241 -0.01289 0.00000 -0.00578 -0.00587 2.08655 A2 2.09836 0.01501 0.00000 0.00673 0.00665 2.10500 A3 2.09241 -0.00212 0.00000 -0.00095 -0.00103 2.09138 A4 2.09241 -0.15705 0.00000 -0.06253 -0.06172 2.03069 A5 1.58262 0.39756 0.00000 0.16598 0.16658 1.74920 A6 2.17481 -0.14157 0.00000 -0.05793 -0.05736 2.11745 A7 2.09241 -0.01971 0.00000 -0.00884 -0.00884 2.08357 A8 2.09836 0.01632 0.00000 0.00732 0.00732 2.10568 A9 2.09241 0.00339 0.00000 0.00152 0.00152 2.09393 A10 2.09836 -0.10298 0.00000 -0.04230 -0.04217 2.05619 A11 1.57356 0.19340 0.00000 0.08121 0.08129 1.65485 A12 2.54895 -0.08169 0.00000 -0.03401 -0.03408 2.51487 A13 1.38369 0.06100 0.00000 0.02275 0.02187 1.40556 A14 1.64327 -0.10897 0.00000 -0.04452 -0.04427 1.59900 A15 2.07014 0.25391 0.00000 0.10795 0.10861 2.17875 A16 1.91063 -0.07926 0.00000 -0.03514 -0.03407 1.87656 A17 1.15742 0.09140 0.00000 0.04148 0.04206 1.19948 A18 2.51248 -0.14564 0.00000 -0.06397 -0.06418 2.44831 A19 1.90001 0.21067 0.00000 0.08926 0.08960 1.98962 A20 2.36297 -0.10603 0.00000 -0.04552 -0.04601 2.31696 A21 1.49879 -0.02940 0.00000 -0.01190 -0.01169 1.48709 A22 1.84874 -0.07028 0.00000 -0.02729 -0.02705 1.82169 A23 1.87235 -0.02787 0.00000 -0.01344 -0.01318 1.85917 A24 1.91063 0.01983 0.00000 0.00612 0.00523 1.91586 D1 0.00000 0.00614 0.00000 0.00199 0.00192 0.00192 D2 -2.29416 -0.04135 0.00000 -0.02090 -0.02083 -2.31498 D3 3.14159 0.05118 0.00000 0.02619 0.02611 -3.11548 D4 0.84744 0.00369 0.00000 0.00329 0.00337 0.85080 D5 -1.87478 0.00411 0.00000 0.00252 0.00261 -1.87217 D6 2.50511 0.06499 0.00000 0.03023 0.02978 2.53490 D7 -0.90922 0.01628 0.00000 0.00855 0.00840 -0.90083 D8 2.17699 -0.05941 0.00000 -0.02869 -0.02826 2.14873 D9 0.27370 0.00147 0.00000 -0.00098 -0.00109 0.27261 D10 -3.14064 -0.04724 0.00000 -0.02266 -0.02248 3.12007 D11 3.14159 -0.00114 0.00000 -0.00141 -0.00159 3.14001 D12 -0.27801 0.00764 0.00000 0.00490 0.00508 -0.27294 D13 0.00000 0.00469 0.00000 0.00172 0.00154 0.00154 D14 2.86358 0.01346 0.00000 0.00803 0.00821 2.87179 D15 -2.67097 -0.05513 0.00000 -0.02715 -0.02672 -2.69770 D16 -0.23815 0.01964 0.00000 0.00905 0.00851 -0.22964 D17 1.74716 -0.02175 0.00000 -0.01147 -0.01110 1.73605 D18 0.03216 -0.01196 0.00000 -0.00465 -0.00439 0.02777 D19 2.46499 0.06281 0.00000 0.03154 0.03084 2.49583 D20 -1.83289 0.02142 0.00000 0.01103 0.01123 -1.82166 D21 1.05684 0.02841 0.00000 0.01723 0.01757 1.07442 D22 -1.58937 0.02852 0.00000 0.01514 0.01468 -1.57468 D23 2.65428 0.05366 0.00000 0.02797 0.02754 2.68182 D24 2.13763 -0.00931 0.00000 -0.00099 0.00007 2.13770 D25 -0.50858 -0.00919 0.00000 -0.00308 -0.00282 -0.51139 D26 -2.54811 0.01594 0.00000 0.00975 0.01003 -2.53808 D27 -2.55891 0.03768 0.00000 0.02091 0.02108 -2.53783 D28 1.07807 0.03780 0.00000 0.01882 0.01819 1.09626 D29 -0.96147 0.06293 0.00000 0.03165 0.03105 -0.93042 Item Value Threshold Converged? Maximum Force 0.397561 0.000450 NO RMS Force 0.090455 0.000300 NO Maximum Displacement 0.816856 0.001800 NO RMS Displacement 0.236014 0.001200 NO Predicted change in Energy=-2.234280D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.995211 -1.541514 -0.139005 2 1 0 -4.343058 -2.392791 -0.147634 3 1 0 -6.030696 -1.676230 -0.304618 4 6 0 -4.502872 -0.301985 0.053075 5 1 0 -3.443886 -0.227431 0.190921 6 6 0 -8.834558 -0.824374 0.280502 7 1 0 -9.128098 0.203291 0.265583 8 1 0 -9.437714 -1.550717 -0.226004 9 6 0 -7.709797 -1.214296 0.936900 10 1 0 -7.459835 -2.252704 0.923819 11 6 0 -5.550585 0.255155 1.183731 12 1 0 -5.887050 0.822349 0.336442 13 1 0 -4.778518 0.820720 1.664246 14 6 0 -7.126440 0.212961 1.053993 15 1 0 -7.379350 1.141205 0.586880 16 1 0 -7.514690 0.192329 2.054565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072404 0.000000 3 H 1.057263 1.840170 0.000000 4 C 1.347489 2.106489 2.085843 0.000000 5 H 2.059678 2.368948 3.006021 1.070519 0.000000 6 C 3.928214 4.776694 2.988255 4.368995 5.424363 7 H 4.504309 5.459579 3.667647 4.657594 5.700997 8 H 4.443365 5.164373 3.410236 5.098027 6.152308 9 C 2.938302 3.728269 2.138721 3.449322 4.441664 10 H 2.776646 3.298778 1.970741 3.647894 4.557051 11 C 2.299150 3.200355 2.485144 1.639051 2.378390 12 H 2.570851 3.599356 2.583503 1.805650 2.663131 13 H 2.979735 3.714726 3.417475 1.983007 2.247343 14 C 3.007252 3.997632 2.572065 2.854840 3.807892 15 H 3.661696 4.716748 3.248319 3.262188 4.185431 16 H 3.763740 4.646695 3.355518 3.649843 4.496756 6 7 8 9 10 6 C 0.000000 7 H 1.068871 0.000000 8 H 1.071410 1.847719 0.000000 9 C 1.359407 2.114663 2.109792 0.000000 10 H 2.084190 3.041100 2.393091 1.068149 0.000000 11 C 3.572911 3.693818 4.512018 2.623435 3.162617 12 H 3.376778 3.300400 4.307551 2.798370 3.503514 13 H 4.590484 4.610458 5.559215 3.641801 4.145314 14 C 2.142900 2.151353 3.176624 1.546311 2.491505 15 H 2.464751 2.010232 3.484837 2.404183 3.411543 16 H 2.433730 2.409080 3.455030 1.807163 2.694398 11 12 13 14 15 11 C 0.000000 12 H 1.073693 0.000000 13 H 1.070909 1.729714 0.000000 14 C 1.581750 1.556380 2.500904 0.000000 15 H 2.117947 1.546398 2.833330 1.069484 0.000000 16 H 2.149421 2.449098 2.834406 1.073457 1.752935 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491851 1.189724 -0.038410 2 1 0 -2.109860 1.951248 0.395405 3 1 0 -0.469647 1.388860 -0.220747 4 6 0 -2.012645 -0.005881 -0.377570 5 1 0 -3.058320 -0.138894 -0.190805 6 6 0 2.339412 0.376669 -0.340453 7 1 0 2.591705 -0.533329 -0.841189 8 1 0 2.924733 1.255709 -0.521030 9 6 0 1.289408 0.425127 0.521597 10 1 0 1.078555 1.357492 0.998231 11 6 0 -0.895209 -1.007463 0.281717 12 1 0 -0.652894 -1.131752 -0.756865 13 1 0 -1.644848 -1.731915 0.526780 14 6 0 0.664595 -0.904829 0.040034 15 1 0 0.842108 -1.522891 -0.814532 16 1 0 1.136207 -1.334615 0.903269 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9482582 2.2601326 1.8535518 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5273245447 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= 9.24D-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\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999353 -0.003720 -0.004288 -0.035516 Ang= -4.12 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=4723554. 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) = -231.332658021 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 1.9996 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 0.051909418 0.004403205 -0.040006598 2 1 -0.000994230 -0.008490209 -0.024079849 3 1 -0.002641761 -0.008299699 0.010311640 4 6 -0.042017677 -0.120890327 0.049717406 5 1 0.002508545 0.014743901 0.004297839 6 6 -0.007236152 -0.073026332 0.010225518 7 1 -0.005979116 -0.003513550 -0.010444727 8 1 -0.014956500 0.002008541 0.004178374 9 6 -0.093456283 0.069037210 -0.113631016 10 1 0.020279212 0.008855207 0.015615209 11 6 0.031754959 0.081172109 -0.102842576 12 1 0.052227454 0.071207137 0.000007121 13 1 -0.029891436 0.014627863 0.041877927 14 6 0.064875113 -0.072145567 0.153014582 15 1 -0.034445672 -0.022864297 -0.019658026 16 1 0.008064126 0.043174809 0.021417176 ------------------------------------------------------------------- Cartesian Forces: Max 0.153014582 RMS 0.050708606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.155053016 RMS 0.039150611 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= -1.42D-01 DEPred=-2.23D-01 R= 6.37D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4269D-01 Trust test= 6.37D-01 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.36348394 RMS(Int)= 0.02985430 Iteration 2 RMS(Cart)= 0.13551036 RMS(Int)= 0.00510908 Iteration 3 RMS(Cart)= 0.00827845 RMS(Int)= 0.00213988 Iteration 4 RMS(Cart)= 0.00003978 RMS(Int)= 0.00213983 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00213983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02655 0.00633 0.00908 0.00000 0.00908 2.03563 R2 1.99794 0.00203 -0.04814 0.00000 -0.04814 1.94980 R3 2.54638 0.00142 -0.02914 0.00000 -0.02914 2.51724 R4 2.02299 0.00406 0.00196 0.00000 0.00196 2.02495 R5 3.09736 0.04573 0.15723 0.00000 0.15723 3.25459 R6 2.01987 -0.00159 -0.00427 0.00000 -0.00427 2.01561 R7 2.02467 0.00508 0.00533 0.00000 0.00533 2.03000 R8 2.56891 0.00002 0.01590 0.00000 0.01590 2.58481 R9 2.01851 -0.00405 -0.00700 0.00000 -0.00700 2.01151 R10 2.92210 0.04225 0.07669 0.00000 0.07669 2.99880 R11 2.02899 0.02124 0.01396 0.00000 0.01396 2.04294 R12 2.02372 0.00497 0.00343 0.00000 0.00343 2.02716 R13 2.98907 0.05893 0.13192 0.00000 0.13192 3.12099 R14 2.02103 -0.00311 -0.00195 0.00000 -0.00195 2.01908 R15 2.02854 0.01622 0.01306 0.00000 0.01306 2.04160 A1 2.08655 -0.01135 -0.01173 0.00000 -0.01222 2.07432 A2 2.10500 0.00840 0.01329 0.00000 0.01280 2.11781 A3 2.09138 0.00275 -0.00206 0.00000 -0.00256 2.08883 A4 2.03069 -0.05260 -0.12344 0.00000 -0.12041 1.91029 A5 1.74920 0.15505 0.33317 0.00000 0.33532 2.08452 A6 2.11745 -0.04825 -0.11471 0.00000 -0.11250 2.00495 A7 2.08357 -0.01421 -0.01769 0.00000 -0.01770 2.06588 A8 2.10568 0.00878 0.01464 0.00000 0.01463 2.12031 A9 2.09393 0.00541 0.00304 0.00000 0.00303 2.09696 A10 2.05619 -0.05986 -0.08434 0.00000 -0.08381 1.97238 A11 1.65485 0.15403 0.16257 0.00000 0.16287 1.81772 A12 2.51487 -0.09006 -0.06816 0.00000 -0.06851 2.44636 A13 1.40556 0.00623 0.04373 0.00000 0.03913 1.44469 A14 1.59900 0.02308 -0.08855 0.00000 -0.08715 1.51185 A15 2.17875 0.03969 0.21722 0.00000 0.22076 2.39951 A16 1.87656 -0.04325 -0.06814 0.00000 -0.06136 1.81521 A17 1.19948 0.05482 0.08412 0.00000 0.08713 1.28662 A18 2.44831 -0.05395 -0.12835 0.00000 -0.12913 2.31918 A19 1.98962 0.03043 0.17921 0.00000 0.18056 2.17018 A20 2.31696 -0.05798 -0.09202 0.00000 -0.09440 2.22256 A21 1.48709 0.02985 -0.02338 0.00000 -0.02200 1.46510 A22 1.82169 0.02410 -0.05410 0.00000 -0.05339 1.76830 A23 1.85917 -0.02121 -0.02635 0.00000 -0.02438 1.83479 A24 1.91586 -0.00874 0.01046 0.00000 0.00541 1.92127 D1 0.00192 -0.00484 0.00383 0.00000 0.00386 0.00578 D2 -2.31498 -0.03462 -0.04166 0.00000 -0.04166 -2.35664 D3 -3.11548 0.00496 0.05222 0.00000 0.05222 -3.06326 D4 0.85080 -0.02482 0.00673 0.00000 0.00670 0.85750 D5 -1.87217 -0.01634 0.00522 0.00000 0.00653 -1.86564 D6 2.53490 0.03149 0.05957 0.00000 0.05728 2.59218 D7 -0.90083 0.03914 0.01679 0.00000 0.01589 -0.88494 D8 2.14873 -0.05359 -0.05653 0.00000 -0.05396 2.09477 D9 0.27261 -0.00575 -0.00218 0.00000 -0.00321 0.26941 D10 3.12007 0.00190 -0.04495 0.00000 -0.04460 3.07547 D11 3.14001 0.00744 -0.00317 0.00000 -0.00418 3.13583 D12 -0.27294 0.00130 0.01016 0.00000 0.01116 -0.26177 D13 0.00154 0.01287 0.00309 0.00000 0.00208 0.00363 D14 2.87179 0.00673 0.01642 0.00000 0.01742 2.88921 D15 -2.69770 -0.02287 -0.05345 0.00000 -0.05085 -2.74855 D16 -0.22964 -0.01356 0.01702 0.00000 0.01370 -0.21595 D17 1.73605 -0.01396 -0.02221 0.00000 -0.02006 1.71599 D18 0.02777 0.00839 -0.00878 0.00000 -0.00714 0.02063 D19 2.49583 0.01770 0.06168 0.00000 0.05741 2.55324 D20 -1.82166 0.01730 0.02246 0.00000 0.02366 -1.79801 D21 1.07442 -0.04272 0.03515 0.00000 0.03703 1.11144 D22 -1.57468 -0.01690 0.02937 0.00000 0.02681 -1.54787 D23 2.68182 -0.00889 0.05507 0.00000 0.05276 2.73458 D24 2.13770 -0.01105 0.00014 0.00000 0.00653 2.14423 D25 -0.51139 0.01477 -0.00564 0.00000 -0.00369 -0.51509 D26 -2.53808 0.02278 0.02006 0.00000 0.02227 -2.51581 D27 -2.53783 0.00350 0.04217 0.00000 0.04253 -2.49530 D28 1.09626 0.02932 0.03639 0.00000 0.03231 1.12857 D29 -0.93042 0.03733 0.06209 0.00000 0.05827 -0.87216 Item Value Threshold Converged? Maximum Force 0.155053 0.000450 NO RMS Force 0.039151 0.000300 NO Maximum Displacement 1.729489 0.001800 NO RMS Displacement 0.483114 0.001200 NO Predicted change in Energy=-1.448550D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.304857 -1.650241 -0.348243 2 1 0 -3.427852 -2.274720 -0.312539 3 1 0 -5.154102 -2.010533 -0.810369 4 6 0 -4.286211 -0.402283 0.117217 5 1 0 -3.307874 -0.175373 0.490855 6 6 0 -9.325675 -0.682236 0.463781 7 1 0 -9.549807 0.356074 0.367139 8 1 0 -10.050191 -1.395243 0.116414 9 6 0 -8.153783 -1.110976 1.023947 10 1 0 -8.072430 -2.171770 1.057791 11 6 0 -5.584876 0.152910 1.102807 12 1 0 -5.843739 0.707547 0.211686 13 1 0 -4.862063 0.774510 1.594637 14 6 0 -7.234930 0.182748 1.038953 15 1 0 -7.408429 1.106837 0.531465 16 1 0 -7.555540 0.258715 2.067854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077211 0.000000 3 H 1.031789 1.815920 0.000000 4 C 1.332066 2.104159 2.049419 0.000000 5 H 1.968070 2.251021 2.910250 1.071558 0.000000 6 C 5.177358 6.158164 4.559590 5.059118 6.039170 7 H 5.660970 6.697863 5.129287 5.323816 6.265738 8 H 5.769732 6.694240 5.020877 5.848884 6.862007 9 C 4.121644 5.047269 3.629327 4.035161 4.964109 10 H 4.055063 4.843605 3.468813 4.283832 5.196924 11 C 2.644873 3.542505 2.919983 1.722254 2.380545 12 H 2.870687 3.873659 2.984653 1.914822 2.699647 13 H 3.156688 3.871961 3.691315 1.974644 2.129816 14 C 3.724177 4.728585 3.544055 3.144329 3.981260 15 H 4.243528 5.290771 4.074372 3.492462 4.296541 16 H 4.477564 5.396514 4.381845 3.863990 4.551706 6 7 8 9 10 6 C 0.000000 7 H 1.066613 0.000000 8 H 1.074229 1.838576 0.000000 9 C 1.367821 2.128970 2.121506 0.000000 10 H 2.035235 3.008262 2.323946 1.064447 0.000000 11 C 3.885795 4.037718 4.827919 2.864073 3.405010 12 H 3.757516 3.725941 4.703727 3.050098 3.738104 13 H 4.829573 4.863824 5.814607 3.836166 4.390356 14 C 2.334574 2.416616 3.356610 1.586895 2.499103 15 H 2.623203 2.275115 3.662183 2.390980 3.386323 16 H 2.567453 2.622787 3.573091 1.823099 2.682286 11 12 13 14 15 11 C 0.000000 12 H 1.081078 0.000000 13 H 1.072726 1.697271 0.000000 14 C 1.651559 1.701528 2.507880 0.000000 15 H 2.135827 1.646191 2.779345 1.068451 0.000000 16 H 2.196822 2.564581 2.782948 1.080370 1.761092 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 -2.349664 1.121050 -0.076868 2 1 0 -3.246134 1.557035 0.331351 3 1 0 -1.596022 1.745827 -0.402852 4 6 0 -2.232495 -0.195577 -0.241688 5 1 0 -3.133710 -0.677189 0.080952 6 6 0 2.781631 0.473817 -0.313380 7 1 0 3.047269 -0.375807 -0.900951 8 1 0 3.408643 1.344674 -0.362697 9 6 0 1.679074 0.466116 0.496091 10 1 0 1.544378 1.380348 1.024375 11 6 0 -0.778183 -0.982677 0.239571 12 1 0 -0.617941 -1.041793 -0.827929 13 1 0 -1.388097 -1.837619 0.458246 14 6 0 0.845172 -0.791023 0.003702 15 1 0 0.996087 -1.359997 -0.887971 16 1 0 1.312317 -1.285711 0.842903 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4228018 1.5293307 1.3367111 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 206.7367092304 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= 1.24D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998844 -0.004827 -0.007383 -0.047246 Ang= -5.51 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=4721850. 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) = -231.410962153 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024170437 0.025672786 -0.008595860 2 1 0.003093353 0.004574458 -0.019512529 3 1 -0.033379416 -0.026227630 -0.000468100 4 6 -0.025573550 -0.097832760 0.059601847 5 1 -0.001721093 0.026126959 0.009639807 6 6 0.022441846 -0.043155838 0.026326117 7 1 -0.001470603 0.002934506 -0.008564229 8 1 -0.008262002 0.003481378 0.008264005 9 6 -0.065472022 0.064881472 -0.112376944 10 1 0.030591905 -0.001225621 0.011947228 11 6 0.034032599 0.036647998 -0.126279236 12 1 0.038702206 0.047092888 -0.002476375 13 1 -0.034094334 0.012603265 0.041380182 14 6 0.031642430 -0.078809335 0.120787968 15 1 -0.032702104 -0.016834918 -0.014135290 16 1 0.018000347 0.040070391 0.014461408 ------------------------------------------------------------------- Cartesian Forces: Max 0.126279236 RMS 0.044318926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073800724 RMS 0.023455542 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.980 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.62786. Iteration 1 RMS(Cart)= 0.44354054 RMS(Int)= 0.06275224 Iteration 2 RMS(Cart)= 0.30539312 RMS(Int)= 0.02385488 Iteration 3 RMS(Cart)= 0.05018539 RMS(Int)= 0.00575696 Iteration 4 RMS(Cart)= 0.00258280 RMS(Int)= 0.00564063 Iteration 5 RMS(Cart)= 0.00000438 RMS(Int)= 0.00564063 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00564063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03563 -0.00078 0.01479 0.00000 0.01479 2.05042 R2 1.94980 0.03684 -0.07836 0.00000 -0.07836 1.87143 R3 2.51724 0.00631 -0.04744 0.00000 -0.04744 2.46980 R4 2.02495 0.00732 0.00320 0.00000 0.00320 2.02815 R5 3.25459 -0.02664 0.25595 0.00000 0.25595 3.51054 R6 2.01561 0.00394 -0.00695 0.00000 -0.00695 2.00866 R7 2.03000 0.00059 0.00867 0.00000 0.00867 2.03867 R8 2.58481 -0.03306 0.02588 0.00000 0.02588 2.61069 R9 2.01151 0.00394 -0.01139 0.00000 -0.01139 2.00013 R10 2.99880 -0.00840 0.12485 0.00000 0.12485 3.12364 R11 2.04294 0.01693 0.02272 0.00000 0.02272 2.06566 R12 2.02716 0.00330 0.00559 0.00000 0.00559 2.03275 R13 3.12099 0.00290 0.21475 0.00000 0.21475 3.33574 R14 2.01908 -0.00254 -0.00318 0.00000 -0.00318 2.01590 R15 2.04160 0.01125 0.02127 0.00000 0.02127 2.06287 A1 2.07432 -0.00752 -0.01990 0.00000 -0.02125 2.05307 A2 2.11781 -0.00060 0.02084 0.00000 0.01950 2.13731 A3 2.08883 0.00812 -0.00416 0.00000 -0.00550 2.08332 A4 1.91029 0.00581 -0.19601 0.00000 -0.19722 1.71306 A5 2.08452 0.03670 0.54585 0.00000 0.54473 2.62925 A6 2.00495 -0.02135 -0.18314 0.00000 -0.18496 1.81999 A7 2.06588 -0.00638 -0.02881 0.00000 -0.02883 2.03705 A8 2.12031 0.00220 0.02382 0.00000 0.02380 2.14411 A9 2.09696 0.00416 0.00493 0.00000 0.00491 2.10188 A10 1.97238 -0.00866 -0.13643 0.00000 -0.13599 1.83638 A11 1.81772 0.07380 0.26512 0.00000 0.26524 2.08296 A12 2.44636 -0.06213 -0.11152 0.00000 -0.11253 2.33383 A13 1.44469 -0.01184 0.06370 0.00000 0.05509 1.49978 A14 1.51185 0.05251 -0.14186 0.00000 -0.13844 1.37341 A15 2.39951 -0.00437 0.35936 0.00000 0.36713 2.76664 A16 1.81521 -0.02284 -0.09988 0.00000 -0.07930 1.73591 A17 1.28662 0.03412 0.14184 0.00000 0.14828 1.43489 A18 2.31918 -0.04116 -0.21020 0.00000 -0.20957 2.10960 A19 2.17018 -0.02180 0.29393 0.00000 0.29486 2.46504 A20 2.22256 -0.03276 -0.15367 0.00000 -0.15845 2.06411 A21 1.46510 0.04136 -0.03581 0.00000 -0.03125 1.43385 A22 1.76830 0.04460 -0.08691 0.00000 -0.08786 1.68045 A23 1.83479 -0.02227 -0.03969 0.00000 -0.03300 1.80180 A24 1.92127 -0.01342 0.00880 0.00000 -0.00380 1.91748 D1 0.00578 -0.01084 0.00629 0.00000 0.00739 0.01317 D2 -2.35664 -0.02343 -0.06782 0.00000 -0.06875 -2.42540 D3 -3.06326 -0.01046 0.08501 0.00000 0.08595 -2.97731 D4 0.85750 -0.02305 0.01090 0.00000 0.00980 0.86730 D5 -1.86564 -0.01362 0.01063 0.00000 0.01706 -1.84858 D6 2.59218 0.01608 0.09325 0.00000 0.08833 2.68051 D7 -0.88494 0.03248 0.02586 0.00000 0.02285 -0.86209 D8 2.09477 -0.04003 -0.08784 0.00000 -0.08041 2.01436 D9 0.26941 -0.01033 -0.00522 0.00000 -0.00914 0.26026 D10 3.07547 0.00607 -0.07261 0.00000 -0.07462 3.00085 D11 3.13583 0.00810 -0.00680 0.00000 -0.00935 3.12648 D12 -0.26177 0.00416 0.01817 0.00000 0.02072 -0.24106 D13 0.00363 0.01161 0.00339 0.00000 0.00084 0.00447 D14 2.88921 0.00768 0.02836 0.00000 0.03091 2.92012 D15 -2.74855 -0.00960 -0.08278 0.00000 -0.07593 -2.82448 D16 -0.21595 -0.01856 0.02229 0.00000 0.01345 -0.20250 D17 1.71599 -0.00925 -0.03265 0.00000 -0.02690 1.68910 D18 0.02063 0.01218 -0.01162 0.00000 -0.00727 0.01336 D19 2.55324 0.00323 0.09346 0.00000 0.08211 2.63534 D20 -1.79801 0.01253 0.03851 0.00000 0.04176 -1.75625 D21 1.11144 -0.04270 0.06027 0.00000 0.06409 1.17553 D22 -1.54787 -0.01822 0.04364 0.00000 0.03739 -1.51048 D23 2.73458 -0.01326 0.08589 0.00000 0.08071 2.81530 D24 2.14423 -0.01017 0.01063 0.00000 0.02810 2.17233 D25 -0.51509 0.01431 -0.00601 0.00000 0.00140 -0.51368 D26 -2.51581 0.01926 0.03625 0.00000 0.04472 -2.47109 D27 -2.49530 -0.00147 0.06923 0.00000 0.06700 -2.42830 D28 1.12857 0.02301 0.05260 0.00000 0.04030 1.16888 D29 -0.87216 0.02797 0.09485 0.00000 0.08363 -0.78853 Item Value Threshold Converged? Maximum Force 0.073801 0.000450 NO RMS Force 0.023456 0.000300 NO Maximum Displacement 2.971758 0.001800 NO RMS Displacement 0.745783 0.001200 NO Predicted change in Energy=-1.266543D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.249464 -1.596654 -0.486309 2 1 0 -2.202652 -1.705471 -0.222394 3 1 0 -3.581515 -2.106377 -1.267756 4 6 0 -4.026596 -0.710138 0.077871 5 1 0 -3.300760 -0.265549 0.731602 6 6 0 -10.012500 -0.351580 0.800197 7 1 0 -10.137005 0.693883 0.654111 8 1 0 -10.896689 -0.962811 0.708231 9 6 0 -8.795575 -0.924460 1.115619 10 1 0 -8.992339 -1.960085 1.210596 11 6 0 -5.662584 -0.224159 0.811635 12 1 0 -5.820301 0.340964 -0.110661 13 1 0 -4.995137 0.449267 1.319679 14 6 0 -7.412741 -0.035481 0.943082 15 1 0 -7.470085 0.890984 0.417370 16 1 0 -7.566414 0.133634 2.010521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085037 0.000000 3 H 0.990320 1.776167 0.000000 4 C 1.306960 2.099433 1.989546 0.000000 5 H 1.804932 2.046784 2.732198 1.073249 0.000000 6 C 6.995996 7.992023 6.979492 6.039980 6.712642 7 H 7.347472 8.335413 7.383054 6.296064 6.903678 8 H 7.765870 8.775185 7.663161 6.903576 7.627900 9 C 5.811830 6.772509 5.853531 4.885285 5.547488 10 H 5.999349 6.943928 5.953205 5.244429 5.957765 11 C 3.064564 3.903156 3.492486 1.857698 2.363542 12 H 3.241093 4.157856 3.512907 2.087520 2.724950 13 H 3.239562 3.849527 3.901853 1.955601 1.930728 14 C 4.670471 5.593945 4.884128 3.559456 4.123839 15 H 4.981830 5.907345 5.190838 3.812672 4.338155 16 H 5.278647 6.094108 5.625315 4.120363 4.471106 6 7 8 9 10 6 C 0.000000 7 H 1.062937 0.000000 8 H 1.078819 1.823371 0.000000 9 C 1.381517 2.152082 2.140588 0.000000 10 H 1.948446 2.943379 2.207594 1.058421 0.000000 11 C 4.351797 4.570346 5.286979 3.224664 3.776225 12 H 4.345551 4.398109 5.304726 3.457935 4.135501 13 H 5.107362 5.190532 6.098863 4.046244 4.668457 14 C 2.622800 2.834977 3.612892 1.652961 2.504155 15 H 2.855590 2.684652 3.906759 2.353787 3.327921 16 H 2.771940 2.960011 3.740171 1.852363 2.656464 11 12 13 14 15 11 C 0.000000 12 H 1.093101 0.000000 13 H 1.075684 1.654840 0.000000 14 C 1.765199 1.946266 2.494316 0.000000 15 H 2.160104 1.817451 2.671075 1.066771 0.000000 16 H 2.278138 2.755233 2.681110 1.091623 1.766632 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 -3.494265 0.730403 -0.100771 2 1 0 -4.481196 0.528192 0.302200 3 1 0 -3.369059 1.571104 -0.608984 4 6 0 -2.533054 -0.154904 -0.079562 5 1 0 -3.073476 -0.955089 0.388957 6 6 0 3.486238 0.301765 -0.281887 7 1 0 3.698682 -0.545184 -0.888005 8 1 0 4.264713 1.043586 -0.195114 9 6 0 2.290386 0.460398 0.391436 10 1 0 2.383621 1.377862 0.910880 11 6 0 -0.746950 -0.599998 0.170965 12 1 0 -0.696996 -0.688424 -0.917408 13 1 0 -1.231110 -1.532348 0.402066 14 6 0 1.007892 -0.507714 0.003815 15 1 0 1.072398 -1.101894 -0.879808 16 1 0 1.370930 -1.077499 0.861247 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2621554 0.9299220 0.8940360 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 191.7155800438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.49D-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\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999505 0.019157 -0.008095 -0.023585 Ang= 3.60 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=4720005. 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) = -231.382039127 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002102826 0.013382291 -0.002947871 2 1 -0.005778027 0.011509903 -0.008514674 3 1 -0.022767093 -0.064452122 -0.055606356 4 6 0.000322329 -0.030017724 0.083138472 5 1 -0.023434354 0.033117056 0.024656249 6 6 0.058753281 -0.015687918 0.020345703 7 1 -0.000143635 0.008099629 -0.008274330 8 1 0.003000879 0.002680593 0.010310407 9 6 -0.055415220 0.036452009 -0.090902910 10 1 0.036215406 -0.019859322 0.009347120 11 6 0.030826161 0.033936659 -0.115100538 12 1 0.016942685 0.011760234 0.002212407 13 1 -0.039394741 0.006490851 0.041021922 14 6 -0.011512739 -0.051564288 0.096072847 15 1 -0.022109084 -0.004955664 -0.007968994 16 1 0.032391325 0.029107814 0.002210547 ------------------------------------------------------------------- Cartesian Forces: Max 0.115100538 RMS 0.038363324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084685690 RMS 0.026012768 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00421 0.00468 0.01144 Eigenvalues --- 0.01397 0.01470 0.02665 0.02682 0.02683 Eigenvalues --- 0.02763 0.03979 0.04950 0.09260 0.13197 Eigenvalues --- 0.15426 0.15558 0.15601 0.15806 0.15952 Eigenvalues --- 0.16000 0.16000 0.16012 0.17287 0.21831 Eigenvalues --- 0.22382 0.23804 0.26545 0.28453 0.31257 Eigenvalues --- 0.37221 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40328 Eigenvalues --- 0.53915 0.55644 RFO step: Lambda=-1.27250479D-01 EMin= 2.27879009D-03 Quartic linear search produced a step of -0.71881. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.989 Iteration 1 RMS(Cart)= 0.44604601 RMS(Int)= 0.05846007 Iteration 2 RMS(Cart)= 0.32008878 RMS(Int)= 0.02153353 Iteration 3 RMS(Cart)= 0.02978122 RMS(Int)= 0.00968443 Iteration 4 RMS(Cart)= 0.00026245 RMS(Int)= 0.00968342 Iteration 5 RMS(Cart)= 0.00000219 RMS(Int)= 0.00968342 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00968342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05042 -0.00880 -0.01063 -0.00821 -0.01884 2.03158 R2 1.87143 0.08469 0.05633 0.11182 0.16815 2.03958 R3 2.46980 0.04006 0.03410 0.03062 0.06472 2.53452 R4 2.02815 0.01289 -0.00230 0.01793 0.01563 2.04378 R5 3.51054 -0.05019 -0.18398 -0.11465 -0.29863 3.21191 R6 2.00866 0.00912 0.00499 0.01187 0.01687 2.02553 R7 2.03867 -0.00486 -0.00623 -0.00324 -0.00948 2.02919 R8 2.61069 -0.06142 -0.01860 -0.06559 -0.08420 2.52649 R9 2.00013 0.01354 0.00819 0.01522 0.02341 2.02353 R10 3.12364 -0.04794 -0.08974 -0.06136 -0.15110 2.97254 R11 2.06566 0.00177 -0.01633 0.02135 0.00502 2.07068 R12 2.03275 -0.00101 -0.00402 0.00316 -0.00086 2.03189 R13 3.33574 -0.04019 -0.15436 -0.04675 -0.20111 3.13463 R14 2.01590 0.00081 0.00228 -0.00250 -0.00021 2.01569 R15 2.06287 0.00211 -0.01529 0.01426 -0.00102 2.06184 A1 2.05307 -0.00652 0.01528 -0.02276 -0.00767 2.04540 A2 2.13731 -0.01336 -0.01402 -0.01821 -0.03241 2.10490 A3 2.08332 0.02072 0.00395 0.04329 0.04707 2.13039 A4 1.71306 0.05948 0.14177 0.10871 0.25655 1.96962 A5 2.62925 -0.04203 -0.39156 -0.01528 -0.39812 2.23112 A6 1.81999 -0.02402 0.13295 -0.05963 0.08705 1.90704 A7 2.03705 0.00077 0.02072 -0.01142 0.00929 2.04634 A8 2.14411 0.00179 -0.01711 0.00513 -0.01199 2.13211 A9 2.10188 -0.00260 -0.00353 0.00598 0.00243 2.10431 A10 1.83638 0.04024 0.09775 0.05985 0.15781 1.99419 A11 2.08296 -0.00454 -0.19066 0.11650 -0.07388 2.00908 A12 2.33383 -0.03452 0.08089 -0.15961 -0.07830 2.25553 A13 1.49978 -0.01465 -0.03960 -0.04500 -0.04181 1.45797 A14 1.37341 0.06038 0.09951 0.20632 0.31064 1.68405 A15 2.76664 -0.01630 -0.26390 -0.04985 -0.32167 2.44497 A16 1.73591 -0.00149 0.05700 -0.04951 -0.00163 1.73428 A17 1.43489 0.01106 -0.10658 0.09211 0.00796 1.44285 A18 2.10960 -0.04259 0.15064 -0.12865 0.03093 2.14053 A19 2.46504 -0.04932 -0.21195 -0.11078 -0.32710 2.13794 A20 2.06411 -0.00292 0.11390 -0.08097 0.02663 2.09074 A21 1.43385 0.04454 0.02246 0.17324 0.20270 1.63655 A22 1.68045 0.04274 0.06315 0.14349 0.19610 1.87655 A23 1.80180 -0.02807 0.02372 -0.07942 -0.03139 1.77040 A24 1.91748 -0.01092 0.00273 -0.03872 -0.03595 1.88152 D1 0.01317 -0.00920 -0.00531 -0.04409 -0.05694 -0.04377 D2 -2.42540 -0.01114 0.04942 -0.14178 -0.08482 -2.51021 D3 -2.97731 -0.01537 -0.06178 -0.06070 -0.13003 -3.10734 D4 0.86730 -0.01731 -0.00705 -0.15839 -0.15790 0.70940 D5 -1.84858 -0.00357 -0.01226 -0.05477 -0.06906 -1.91765 D6 2.68051 0.00139 -0.06349 0.00885 -0.03832 2.64219 D7 -0.86209 0.01585 -0.01643 0.19357 0.17301 -0.68907 D8 2.01436 -0.01845 0.05780 -0.18318 -0.13419 1.88017 D9 0.26026 -0.01349 0.00657 -0.11957 -0.10345 0.15682 D10 3.00085 0.00097 0.05364 0.06515 0.10789 3.10874 D11 3.12648 0.00622 0.00672 0.02110 0.02825 -3.12846 D12 -0.24106 0.00578 -0.01489 0.05628 0.04096 -0.20010 D13 0.00447 0.00885 -0.00061 0.04108 0.04091 0.04538 D14 2.92012 0.00841 -0.02222 0.07627 0.05362 2.97374 D15 -2.82448 -0.00026 0.05458 0.00516 0.04309 -2.78140 D16 -0.20250 -0.01592 -0.00967 -0.11426 -0.12000 -0.32250 D17 1.68910 -0.00522 0.01934 -0.07073 -0.03933 1.64976 D18 0.01336 0.01292 0.00523 0.10609 0.09510 0.10847 D19 2.63534 -0.00274 -0.05902 -0.01334 -0.06799 2.56736 D20 -1.75625 0.00795 -0.03002 0.03019 0.01268 -1.74356 D21 1.17553 -0.02522 -0.04607 -0.24934 -0.29501 0.88052 D22 -1.51048 -0.00873 -0.02688 -0.11799 -0.13903 -1.64951 D23 2.81530 -0.00402 -0.05802 -0.10318 -0.15411 2.66119 D24 2.17233 -0.00931 -0.02020 -0.01979 -0.05806 2.11427 D25 -0.51368 0.00718 -0.00101 0.11157 0.09792 -0.41577 D26 -2.47109 0.01189 -0.03215 0.12638 0.08284 -2.38825 D27 -2.42830 -0.00156 -0.04816 -0.01451 -0.05712 -2.48542 D28 1.16888 0.01493 -0.02897 0.11684 0.09886 1.26773 D29 -0.78853 0.01964 -0.06011 0.13165 0.08378 -0.70475 Item Value Threshold Converged? Maximum Force 0.084686 0.000450 NO RMS Force 0.026013 0.000300 NO Maximum Displacement 2.883547 0.001800 NO RMS Displacement 0.747077 0.001200 NO Predicted change in Energy=-1.012205D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.260604 -1.722597 -0.386339 2 1 0 -3.346008 -2.287400 -0.403009 3 1 0 -5.107422 -2.139596 -0.909697 4 6 0 -4.305177 -0.512169 0.189612 5 1 0 -3.365296 -0.227888 0.642927 6 6 0 -9.400756 -0.754349 0.478358 7 1 0 -9.799399 0.238666 0.415939 8 1 0 -10.051990 -1.563548 0.206062 9 6 0 -8.158792 -0.996813 0.909867 10 1 0 -7.887061 -2.032568 0.908893 11 6 0 -5.584343 0.175881 1.072332 12 1 0 -5.673030 0.829135 0.197076 13 1 0 -4.976072 0.803726 1.698377 14 6 0 -7.240106 0.272619 1.047336 15 1 0 -7.501465 1.173446 0.539438 16 1 0 -7.464835 0.409422 2.106223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075065 0.000000 3 H 1.079302 1.838792 0.000000 4 C 1.341210 2.103010 2.121462 0.000000 5 H 2.023641 2.309966 3.016666 1.081521 0.000000 6 C 5.301544 6.307696 4.719992 5.109496 6.060613 7 H 5.930300 6.978391 5.424767 5.549905 6.454989 8 H 5.823777 6.772379 5.101520 5.842219 6.832768 9 C 4.171664 5.152877 3.731973 3.950189 4.862109 10 H 3.863275 4.733623 3.323420 3.957129 4.875856 11 C 2.735732 3.640677 3.085017 1.699668 2.295995 12 H 2.974333 3.935469 3.218420 1.915769 2.577153 13 H 3.352647 4.077743 3.934774 2.111409 2.184675 14 C 3.861832 4.880696 3.767905 3.156801 3.927876 15 H 4.443795 5.489397 4.336783 3.630418 4.368335 16 H 4.585353 5.525742 4.598985 3.808695 4.399275 6 7 8 9 10 6 C 0.000000 7 H 1.071863 0.000000 8 H 1.073804 1.831891 0.000000 9 C 1.336961 2.112337 2.097791 0.000000 10 H 2.027431 3.009742 2.323977 1.070807 0.000000 11 C 3.972800 4.266320 4.871951 2.833618 3.194757 12 H 4.059863 4.174144 4.990021 3.165624 3.687542 13 H 4.847047 5.022791 5.796199 3.740774 4.140254 14 C 2.459025 2.636247 3.462071 1.573003 2.398250 15 H 2.706922 2.483861 3.755989 2.297677 3.250186 16 H 2.784258 2.887284 3.767836 1.972394 2.752306 11 12 13 14 15 11 C 0.000000 12 H 1.095755 0.000000 13 H 1.075228 1.655385 0.000000 14 C 1.658775 1.867721 2.414908 0.000000 15 H 2.225863 1.891808 2.803113 1.066658 0.000000 16 H 2.158638 2.651710 2.552598 1.091081 1.743528 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 -2.426388 1.150562 -0.071815 2 1 0 -3.375787 1.528619 0.262070 3 1 0 -1.693870 1.873881 -0.396037 4 6 0 -2.209763 -0.170177 -0.158799 5 1 0 -3.054056 -0.757220 0.176217 6 6 0 2.843207 0.586026 -0.209791 7 1 0 3.305523 -0.197090 -0.777139 8 1 0 3.386357 1.506885 -0.109485 9 6 0 1.656687 0.428145 0.385783 10 1 0 1.307740 1.295354 0.908096 11 6 0 -0.772577 -1.014959 0.172428 12 1 0 -0.753669 -1.160342 -0.913475 13 1 0 -1.239118 -1.938604 0.464548 14 6 0 0.866756 -0.866219 -0.032509 15 1 0 1.125548 -1.377442 -0.932196 16 1 0 1.243799 -1.454300 0.805618 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1262308 1.5053767 1.2891800 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 204.8246028217 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= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.016537 0.002893 -0.007145 Ang= -2.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999221 -0.033758 0.010243 0.017707 Ang= -4.52 deg. Keep R1 ints in memory in canonical form, NReq=4721534. 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) = -231.521391425 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0036 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 -0.011219946 0.027392850 -0.010774524 2 1 0.003226540 0.006281548 -0.014519775 3 1 -0.000674658 -0.006121395 0.013731065 4 6 -0.026034328 -0.082111205 0.066256300 5 1 -0.005952160 0.014265207 -0.001313403 6 6 0.013608987 -0.012566420 0.014070641 7 1 -0.000066460 0.001425281 -0.005949642 8 1 -0.004246469 0.001394733 0.005506542 9 6 -0.024110688 0.035057825 -0.065672599 10 1 0.020901583 0.004782729 0.010423360 11 6 0.023490213 0.045349959 -0.126000488 12 1 0.018256190 0.030617290 0.004808762 13 1 -0.021014888 -0.003958355 0.028151421 14 6 0.017490295 -0.075091397 0.094203352 15 1 -0.011316020 -0.007728735 -0.013987726 16 1 0.007661808 0.021010085 0.001066716 ------------------------------------------------------------------- Cartesian Forces: Max 0.126000488 RMS 0.034635710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042007966 RMS 0.014730974 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 DE= -1.10D-01 DEPred=-1.01D-01 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.91D-01 DXNew= 8.4853D-01 2.3724D+00 Trust test= 1.09D+00 RLast= 7.91D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00231 0.00421 0.01022 0.01264 Eigenvalues --- 0.01862 0.02453 0.02650 0.02682 0.02698 Eigenvalues --- 0.02722 0.04457 0.05663 0.09999 0.10845 Eigenvalues --- 0.12613 0.13822 0.15212 0.15706 0.15924 Eigenvalues --- 0.16000 0.16006 0.16157 0.16643 0.21070 Eigenvalues --- 0.22373 0.23162 0.25247 0.28678 0.34108 Eigenvalues --- 0.37030 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37797 0.40864 Eigenvalues --- 0.53834 0.57281 RFO step: Lambda=-8.79560197D-02 EMin= 2.28214642D-03 Quartic linear search produced a step of 1.25228. Iteration 1 RMS(Cart)= 0.32570365 RMS(Int)= 0.07147786 Iteration 2 RMS(Cart)= 0.14014223 RMS(Int)= 0.02007027 Iteration 3 RMS(Cart)= 0.00993348 RMS(Int)= 0.01933750 Iteration 4 RMS(Cart)= 0.00006776 RMS(Int)= 0.01933737 Iteration 5 RMS(Cart)= 0.00000832 RMS(Int)= 0.01933737 Iteration 6 RMS(Cart)= 0.00000023 RMS(Int)= 0.01933737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03158 -0.00033 -0.00508 -0.00141 -0.00649 2.02509 R2 2.03958 -0.00376 0.11244 -0.08321 0.02922 2.06881 R3 2.53452 -0.02019 0.02164 -0.06389 -0.04225 2.49227 R4 2.04378 -0.00197 0.02358 -0.02601 -0.00243 2.04135 R5 3.21191 -0.04201 -0.05345 -0.22830 -0.28175 2.93016 R6 2.02553 0.00169 0.01242 -0.00075 0.01168 2.03720 R7 2.02919 0.00013 -0.00101 -0.00134 -0.00234 2.02685 R8 2.52649 -0.01480 -0.07303 0.00338 -0.06965 2.45684 R9 2.02353 0.00067 0.01505 -0.00523 0.00982 2.03335 R10 2.97254 -0.02420 -0.03288 -0.11852 -0.15139 2.82115 R11 2.07068 0.01293 0.03473 0.01772 0.05245 2.12313 R12 2.03189 0.00219 0.00592 0.00224 0.00816 2.04004 R13 3.13463 -0.02233 0.01708 -0.16601 -0.14893 2.98570 R14 2.01569 0.00291 -0.00424 0.01682 0.01258 2.02827 R15 2.06184 0.00209 0.02535 -0.01731 0.00804 2.06988 A1 2.04540 -0.00198 -0.03622 0.01698 -0.01935 2.02605 A2 2.10490 0.00001 -0.01616 0.00563 -0.01064 2.09425 A3 2.13039 0.00188 0.05205 -0.02415 0.02779 2.15818 A4 1.96962 0.00615 0.07430 0.06928 0.12950 2.09912 A5 2.23112 0.01125 0.18359 -0.13464 0.03014 2.26126 A6 1.90704 -0.00719 -0.12261 0.10647 -0.03885 1.86819 A7 2.04634 -0.00293 -0.02446 0.00393 -0.02064 2.02570 A8 2.13211 0.00028 0.01478 -0.01168 0.00299 2.13510 A9 2.10431 0.00263 0.00920 0.00815 0.01724 2.12154 A10 1.99419 0.00873 0.02732 0.10320 0.12782 2.12201 A11 2.00908 0.02787 0.23964 -0.07876 0.15593 2.16501 A12 2.25553 -0.03485 -0.23896 -0.01651 -0.26209 1.99345 A13 1.45797 -0.00012 0.01663 0.08403 0.13118 1.58915 A14 1.68405 0.03629 0.21564 0.12124 0.29162 1.97567 A15 2.44497 -0.01585 0.05693 -0.18260 -0.15322 2.29175 A16 1.73428 -0.00677 -0.10135 0.02297 -0.07419 1.66008 A17 1.44285 0.01479 0.19565 0.00249 0.25107 1.69393 A18 2.14053 -0.01724 -0.22372 0.09137 -0.15556 1.98497 A19 2.13794 -0.01704 -0.04038 -0.10887 -0.15871 1.97923 A20 2.09074 -0.01128 -0.16507 0.03918 -0.12959 1.96115 A21 1.63655 0.02215 0.21471 0.03880 0.26826 1.90481 A22 1.87655 0.01782 0.13555 -0.01505 0.09052 1.96707 A23 1.77040 -0.00399 -0.08063 0.08311 0.01390 1.78431 A24 1.88152 -0.00458 -0.04978 0.00902 -0.02834 1.85319 D1 -0.04377 -0.00680 -0.06205 -0.03948 -0.08858 -0.13235 D2 -2.51021 -0.02125 -0.19231 -0.16160 -0.36684 -2.87706 D3 -3.10734 -0.00533 -0.05520 -0.01606 -0.05833 3.11752 D4 0.70940 -0.01977 -0.18546 -0.13818 -0.33659 0.37281 D5 -1.91765 -0.00694 -0.06512 -0.02006 -0.07219 -1.98983 D6 2.64219 0.00345 0.06262 -0.03971 -0.02472 2.61747 D7 -0.68907 0.02599 0.24528 0.19381 0.45068 -0.23839 D8 1.88017 -0.02476 -0.26874 -0.13134 -0.37172 1.50845 D9 0.15682 -0.01438 -0.14099 -0.15099 -0.32425 -0.16744 D10 3.10874 0.00816 0.04166 0.08253 0.15115 -3.02330 D11 -3.12846 0.00357 0.02367 0.01493 0.01667 -3.11179 D12 -0.20010 0.00621 0.07723 0.04683 0.14599 -0.05411 D13 0.04538 0.00436 0.05228 -0.00023 0.03013 0.07550 D14 2.97374 0.00700 0.10585 0.03167 0.15945 3.13319 D15 -2.78140 0.00008 -0.04113 0.07058 0.02677 -2.75462 D16 -0.32250 -0.01127 -0.13344 -0.07744 -0.17607 -0.49858 D17 1.64976 -0.00589 -0.08294 -0.02913 -0.09759 1.55217 D18 0.10847 0.01155 0.10999 0.12390 0.20014 0.30860 D19 2.56736 0.00020 0.01768 -0.02412 -0.00271 2.56465 D20 -1.74356 0.00558 0.06818 0.02419 0.07577 -1.66779 D21 0.88052 -0.03131 -0.28918 -0.22103 -0.48560 0.39492 D22 -1.64951 -0.01305 -0.12728 -0.11243 -0.20860 -1.85811 D23 2.66119 -0.01258 -0.09191 -0.15273 -0.21821 2.44298 D24 2.11427 -0.00331 -0.03752 0.02265 -0.01478 2.09949 D25 -0.41577 0.01495 0.12437 0.13124 0.26222 -0.15355 D26 -2.38825 0.01542 0.15975 0.09095 0.25261 -2.13564 D27 -2.48542 -0.00106 0.01237 0.04633 0.02566 -2.45976 D28 1.26773 0.01720 0.17427 0.15492 0.30266 1.57040 D29 -0.70475 0.01767 0.20964 0.11462 0.29305 -0.41169 Item Value Threshold Converged? Maximum Force 0.042008 0.000450 NO RMS Force 0.014731 0.000300 NO Maximum Displacement 1.403344 0.001800 NO RMS Displacement 0.445597 0.001200 NO Predicted change in Energy=-1.191563D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.854764 -1.755857 -0.304318 2 1 0 -4.050694 -2.410639 -0.574727 3 1 0 -5.850039 -2.044451 -0.657378 4 6 0 -4.599871 -0.619467 0.314568 5 1 0 -3.600152 -0.399766 0.659817 6 6 0 -9.022813 -0.979930 0.312275 7 1 0 -9.672733 -0.123261 0.235481 8 1 0 -9.455544 -1.924986 0.047687 9 6 0 -7.800780 -0.888904 0.746580 10 1 0 -7.153745 -1.747384 0.792827 11 6 0 -5.562326 0.326986 1.077581 12 1 0 -5.409287 1.134197 0.311245 13 1 0 -5.081788 0.864620 1.880980 14 6 0 -7.140174 0.396638 1.120344 15 1 0 -7.532977 1.231998 0.572726 16 1 0 -7.334671 0.606174 2.177709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071630 0.000000 3 H 1.094766 1.838089 0.000000 4 C 1.318852 2.073822 2.130301 0.000000 5 H 2.083888 2.402228 3.082530 1.080233 0.000000 6 C 4.284260 5.249350 3.484240 4.437607 5.464671 7 H 5.115621 6.123387 4.370487 5.097687 6.093666 8 H 4.617325 5.462203 3.675738 5.035193 6.081663 9 C 3.245767 4.257309 2.666791 3.241149 4.229901 10 H 2.547374 3.455292 1.972560 2.832526 3.802866 11 C 2.597792 3.536912 2.952385 1.550575 2.133734 12 H 3.006464 3.898280 3.352059 1.931451 2.397397 13 H 3.419644 4.221490 3.936517 2.210974 2.298946 14 C 3.447607 4.505437 3.283848 2.852172 3.657608 15 H 4.107226 5.168341 3.883369 3.478172 4.258797 16 H 4.229608 5.240379 4.155438 3.528827 4.154822 6 7 8 9 10 6 C 0.000000 7 H 1.078042 0.000000 8 H 1.072564 1.824459 0.000000 9 C 1.300105 2.086059 2.073684 0.000000 10 H 2.076856 3.048559 2.425913 1.076002 0.000000 11 C 3.777393 4.219870 4.614023 2.568779 2.629965 12 H 4.186539 4.445663 5.079396 3.162545 3.402729 13 H 4.625461 4.975978 5.502055 3.428502 3.507086 14 C 2.468248 2.732606 3.449851 1.492889 2.168936 15 H 2.679566 2.555195 3.733427 2.144800 3.011474 16 H 2.974121 3.125837 3.929614 2.121472 2.736762 11 12 13 14 15 11 C 0.000000 12 H 1.123512 0.000000 13 H 1.079545 1.626036 0.000000 14 C 1.579963 2.048073 2.243775 0.000000 15 H 2.226520 2.141961 2.802646 1.073315 0.000000 16 H 2.104623 2.733057 2.286991 1.095334 1.734056 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.765632 1.314924 -0.060226 2 1 0 -2.619574 1.948850 0.071347 3 1 0 -0.818200 1.821257 -0.271203 4 6 0 -1.913778 0.004537 -0.077774 5 1 0 -2.869543 -0.438656 0.160967 6 6 0 2.471421 0.683329 -0.118112 7 1 0 3.152369 0.033149 -0.643232 8 1 0 2.835314 1.667944 0.102135 9 6 0 1.295757 0.289244 0.272763 10 1 0 0.615035 0.956302 0.772197 11 6 0 -0.847119 -1.111885 0.064084 12 1 0 -1.025532 -1.445408 -0.993843 13 1 0 -1.232692 -2.013497 0.515578 14 6 0 0.730284 -1.062890 -0.011300 15 1 0 1.114841 -1.483582 -0.920772 16 1 0 1.022397 -1.749913 0.790214 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0580684 2.1579171 1.6437889 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 217.1395968909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.25D-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\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999439 -0.016357 0.008400 0.027975 Ang= -3.84 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=4722978. 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) = -231.630329330 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009515691 0.003959132 -0.020410249 2 1 0.001461097 0.001254201 -0.006798182 3 1 0.016196539 0.002312719 0.010339527 4 6 -0.018872453 -0.032288101 0.066578616 5 1 0.001614413 -0.001245366 -0.011568332 6 6 -0.023570015 -0.005234689 -0.003826438 7 1 0.001918745 -0.001200908 -0.001622407 8 1 -0.001196741 -0.000386556 -0.000892486 9 6 0.017831047 -0.001538652 -0.003072958 10 1 -0.009303706 0.000021695 0.006163426 11 6 0.010795509 0.075067291 -0.091496934 12 1 -0.001305176 0.004697036 0.011124119 13 1 -0.000250773 -0.022056071 0.016927745 14 6 0.018597147 -0.023152200 0.040874489 15 1 0.002939746 0.002159908 -0.007452431 16 1 -0.007339688 -0.002369439 -0.004867505 ------------------------------------------------------------------- Cartesian Forces: Max 0.091496934 RMS 0.023151345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024071984 RMS 0.008357322 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.09D-01 DEPred=-1.19D-01 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 1.45D+00 DXNew= 1.4270D+00 4.3624D+00 Trust test= 9.14D-01 RLast= 1.45D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00231 0.00420 0.01417 0.01526 Eigenvalues --- 0.01693 0.02678 0.02685 0.02728 0.02805 Eigenvalues --- 0.03823 0.05473 0.05696 0.09325 0.09381 Eigenvalues --- 0.12329 0.13360 0.14944 0.15905 0.15956 Eigenvalues --- 0.16000 0.16011 0.16171 0.16881 0.21203 Eigenvalues --- 0.22240 0.23760 0.25205 0.28746 0.34548 Eigenvalues --- 0.37120 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37316 0.37787 0.41164 Eigenvalues --- 0.54978 0.57392 RFO step: Lambda=-3.50317600D-02 EMin= 2.26672841D-03 Quartic linear search produced a step of 0.17929. Iteration 1 RMS(Cart)= 0.06692675 RMS(Int)= 0.01594006 Iteration 2 RMS(Cart)= 0.01956106 RMS(Int)= 0.00676814 Iteration 3 RMS(Cart)= 0.00076204 RMS(Int)= 0.00676238 Iteration 4 RMS(Cart)= 0.00000842 RMS(Int)= 0.00676238 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00676238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02509 0.00205 -0.00116 0.00314 0.00197 2.02706 R2 2.06881 -0.01867 0.00524 -0.02774 -0.02251 2.04630 R3 2.49227 -0.00014 -0.00757 0.01435 0.00677 2.49904 R4 2.04135 -0.00246 -0.00044 -0.00199 -0.00243 2.03892 R5 2.93016 -0.00855 -0.05051 0.00027 -0.05024 2.87992 R6 2.03720 -0.00200 0.00209 -0.00405 -0.00195 2.03525 R7 2.02685 0.00104 -0.00042 0.00109 0.00067 2.02753 R8 2.45684 0.02407 -0.01249 0.04083 0.02835 2.48519 R9 2.03335 -0.00535 0.00176 -0.01055 -0.00879 2.02456 R10 2.82115 0.01433 -0.02714 0.04915 0.02201 2.84316 R11 2.12313 -0.00439 0.00940 -0.02105 -0.01165 2.11148 R12 2.04004 0.00150 0.00146 0.00162 0.00308 2.04312 R13 2.98570 -0.00059 -0.02670 0.00627 -0.02043 2.96527 R14 2.02827 0.00441 0.00226 0.01032 0.01258 2.04085 R15 2.06988 -0.00385 0.00144 -0.01191 -0.01047 2.05941 A1 2.02605 -0.00098 -0.00347 -0.00494 -0.00844 2.01761 A2 2.09425 0.00091 -0.00191 -0.00461 -0.00654 2.08771 A3 2.15818 -0.00005 0.00498 0.00951 0.01447 2.17264 A4 2.09912 -0.01299 0.02322 -0.02357 -0.00924 2.08988 A5 2.26126 0.01416 0.00540 0.04787 0.04441 2.30567 A6 1.86819 0.00324 -0.00697 0.02616 0.01022 1.87841 A7 2.02570 -0.00060 -0.00370 0.00332 -0.00053 2.02517 A8 2.13510 -0.00087 0.00054 -0.00319 -0.00280 2.13230 A9 2.12154 0.00155 0.00309 0.00117 0.00411 2.12565 A10 2.12201 -0.00651 0.02292 -0.02202 -0.00044 2.12156 A11 2.16501 0.00296 0.02796 -0.03226 -0.00567 2.15934 A12 1.99345 0.00382 -0.04699 0.05717 0.00880 2.00224 A13 1.58915 0.01078 0.02352 0.10724 0.13969 1.72884 A14 1.97567 0.00024 0.05228 -0.05071 -0.03195 1.94372 A15 2.29175 -0.00925 -0.02747 -0.01355 -0.06071 2.23105 A16 1.66008 0.00256 -0.01330 0.09364 0.08150 1.74158 A17 1.69393 0.00389 0.04501 0.04077 0.09871 1.79264 A18 1.98497 0.00424 -0.02789 -0.00011 -0.05215 1.93282 A19 1.97923 0.01981 -0.02845 0.09659 0.06635 2.04558 A20 1.96115 -0.00312 -0.02323 0.01273 -0.01114 1.95001 A21 1.90481 -0.01134 0.04810 -0.08523 -0.03840 1.86641 A22 1.96707 -0.01496 0.01623 -0.09002 -0.07695 1.89012 A23 1.78431 0.00625 0.00249 0.05456 0.05879 1.84310 A24 1.85319 0.00295 -0.00508 0.00659 0.00328 1.85647 D1 -0.13235 0.00189 -0.01588 0.05008 0.03471 -0.09764 D2 -2.87706 -0.01356 -0.06577 -0.13054 -0.19681 -3.07387 D3 3.11752 0.00330 -0.01046 0.05099 0.04104 -3.12462 D4 0.37281 -0.01214 -0.06035 -0.12963 -0.19048 0.18233 D5 -1.98983 0.00416 -0.01294 0.09882 0.09018 -1.89965 D6 2.61747 -0.00331 -0.00443 -0.04641 -0.05448 2.56299 D7 -0.23839 0.01739 0.08080 0.24731 0.32743 0.08903 D8 1.50845 -0.00638 -0.06664 -0.05364 -0.11597 1.39247 D9 -0.16744 -0.01385 -0.05813 -0.19888 -0.26063 -0.42806 D10 -3.02330 0.00685 0.02710 0.09485 0.12128 -2.90202 D11 -3.11179 -0.00049 0.00299 -0.00938 -0.00833 -3.12012 D12 -0.05411 0.00385 0.02617 0.03783 0.06595 0.01184 D13 0.07550 -0.00253 0.00540 -0.04509 -0.04163 0.03388 D14 3.13319 0.00181 0.02859 0.00212 0.03265 -3.11735 D15 -2.75462 0.00663 0.00480 0.07633 0.07938 -2.67524 D16 -0.49858 0.00037 -0.03157 0.04685 0.01876 -0.47982 D17 1.55217 -0.00518 -0.01750 0.00780 -0.00730 1.54487 D18 0.30860 0.01023 0.03588 0.11732 0.14871 0.45732 D19 2.56465 0.00397 -0.00049 0.08785 0.08809 2.65273 D20 -1.66779 -0.00158 0.01358 0.04880 0.06203 -1.60576 D21 0.39492 -0.01024 -0.08706 -0.09034 -0.17113 0.22379 D22 -1.85811 -0.01006 -0.03740 -0.11350 -0.14286 -2.00097 D23 2.44298 -0.01067 -0.03912 -0.11351 -0.14361 2.29937 D24 2.09949 0.00561 -0.00265 0.08831 0.08426 2.18375 D25 -0.15355 0.00579 0.04701 0.06515 0.11253 -0.04102 D26 -2.13564 0.00518 0.04529 0.06514 0.11178 -2.02386 D27 -2.45976 0.01107 0.00460 0.21107 0.20629 -2.25346 D28 1.57040 0.01125 0.05426 0.18791 0.23456 1.80496 D29 -0.41169 0.01064 0.05254 0.18790 0.23381 -0.17788 Item Value Threshold Converged? Maximum Force 0.024072 0.000450 NO RMS Force 0.008357 0.000300 NO Maximum Displacement 0.254561 0.001800 NO RMS Displacement 0.072964 0.001200 NO Predicted change in Energy=-3.239701D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.878907 -1.734283 -0.324079 2 1 0 -4.067938 -2.363243 -0.636121 3 1 0 -5.856209 -2.009731 -0.700359 4 6 0 -4.625642 -0.637374 0.369811 5 1 0 -3.617776 -0.430148 0.694454 6 6 0 -9.026001 -0.997743 0.320106 7 1 0 -9.627629 -0.121904 0.144335 8 1 0 -9.494734 -1.940364 0.112953 9 6 0 -7.794283 -0.921517 0.774597 10 1 0 -7.197817 -1.798234 0.927535 11 6 0 -5.539639 0.399304 1.012034 12 1 0 -5.349573 1.254802 0.318879 13 1 0 -5.106871 0.798047 1.919037 14 6 0 -7.105656 0.373985 1.107912 15 1 0 -7.494391 1.195149 0.524034 16 1 0 -7.339291 0.599220 2.148266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072675 0.000000 3 H 1.082856 1.824010 0.000000 4 C 1.322437 2.074020 2.131414 0.000000 5 H 2.080536 2.389546 3.074276 1.078949 0.000000 6 C 4.260969 5.230808 3.480381 4.415371 5.450799 7 H 5.036819 6.045071 4.301280 5.033530 6.042846 8 H 4.641048 5.494548 3.728961 5.046961 6.095698 9 C 3.219798 4.237257 2.667552 3.207004 4.206077 10 H 2.635901 3.544066 2.120067 2.876585 3.839621 11 C 2.602683 3.537511 2.972534 1.523989 2.117170 12 H 3.093470 3.955359 3.457269 2.026573 2.445248 13 H 3.390609 4.195469 3.912334 2.166128 2.285929 14 C 3.384347 4.445425 3.242386 2.778148 3.603177 15 H 4.017664 5.074317 3.801846 3.407586 4.206992 16 H 4.196573 5.218309 4.137732 3.472169 4.125875 6 7 8 9 10 6 C 0.000000 7 H 1.077008 0.000000 8 H 1.072920 1.823580 0.000000 9 C 1.315105 2.097086 2.089822 0.000000 10 H 2.086148 3.054091 2.441224 1.071352 0.000000 11 C 3.819061 4.211439 4.682432 2.623807 2.754246 12 H 4.311622 4.497505 5.237734 3.304641 3.620428 13 H 4.597936 4.942987 5.478519 3.389517 3.477902 14 C 2.487972 2.744947 3.471866 1.504537 2.181643 15 H 2.682572 2.535646 3.741898 2.152438 3.034981 16 H 2.955918 3.126060 3.903578 2.099196 2.694065 11 12 13 14 15 11 C 0.000000 12 H 1.117347 0.000000 13 H 1.081174 1.681676 0.000000 14 C 1.569153 2.117130 2.198384 0.000000 15 H 2.166233 2.155433 2.793559 1.079971 0.000000 16 H 2.137695 2.781263 2.252949 1.089795 1.737043 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713066 1.344191 -0.092220 2 1 0 -2.561685 1.995231 -0.010838 3 1 0 -0.775984 1.825954 -0.341941 4 6 0 -1.882931 0.035424 -0.007879 5 1 0 -2.856278 -0.363633 0.231871 6 6 0 2.489174 0.640115 -0.128452 7 1 0 3.096460 -0.002766 -0.743150 8 1 0 2.916358 1.591488 0.123661 9 6 0 1.299845 0.278957 0.301155 10 1 0 0.695863 0.933976 0.896093 11 6 0 -0.895216 -1.125161 -0.006287 12 1 0 -1.118579 -1.547554 -1.016316 13 1 0 -1.244327 -1.938674 0.614403 14 6 0 0.672348 -1.054806 -0.000434 15 1 0 1.033619 -1.465163 -0.931792 16 1 0 0.993628 -1.741181 0.782714 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9960889 2.1751796 1.6572705 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 217.1433053835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.80D-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\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.002497 -0.001466 0.010453 Ang= 1.24 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=4722951. 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) = -231.661761912 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003172936 0.010613631 -0.010113486 2 1 0.000745706 -0.000405411 -0.001398944 3 1 0.007202821 0.002552249 0.007071163 4 6 -0.010246526 -0.018981590 0.032565505 5 1 0.002490451 -0.004203055 -0.008064414 6 6 -0.002395326 -0.002235932 -0.000461977 7 1 0.001608739 -0.000890040 -0.000332313 8 1 -0.000252111 -0.000474782 0.000138128 9 6 0.002732030 0.002153699 -0.005615859 10 1 -0.005014694 -0.002748283 0.003611886 11 6 0.004283613 0.044307524 -0.046836432 12 1 -0.002467865 -0.005869198 0.009974779 13 1 0.000509842 -0.014337583 0.007543174 14 6 0.008152946 -0.007599052 0.016144121 15 1 -0.003285652 -0.002288609 -0.002646953 16 1 -0.000891037 0.000406432 -0.001578380 ------------------------------------------------------------------- Cartesian Forces: Max 0.046836432 RMS 0.012114188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014923614 RMS 0.004623005 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.14D-02 DEPred=-3.24D-02 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 8.13D-01 DXNew= 2.4000D+00 2.4398D+00 Trust test= 9.70D-01 RLast= 8.13D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00236 0.00432 0.01390 0.01457 Eigenvalues --- 0.02019 0.02678 0.02687 0.02745 0.02828 Eigenvalues --- 0.03647 0.05336 0.05746 0.09855 0.10251 Eigenvalues --- 0.12400 0.14105 0.14673 0.15875 0.15980 Eigenvalues --- 0.16001 0.16027 0.16281 0.16911 0.21025 Eigenvalues --- 0.21474 0.22345 0.25360 0.28711 0.33891 Eigenvalues --- 0.36795 0.37195 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37423 0.37822 0.39948 Eigenvalues --- 0.55032 0.56706 RFO step: Lambda=-1.49097449D-02 EMin= 2.30280759D-03 Quartic linear search produced a step of 0.77637. Iteration 1 RMS(Cart)= 0.27323683 RMS(Int)= 0.03904823 Iteration 2 RMS(Cart)= 0.06091253 RMS(Int)= 0.01359835 Iteration 3 RMS(Cart)= 0.00642626 RMS(Int)= 0.01344729 Iteration 4 RMS(Cart)= 0.00007632 RMS(Int)= 0.01344725 Iteration 5 RMS(Cart)= 0.00000527 RMS(Int)= 0.01344725 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.01344725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02706 0.00121 0.00153 0.00110 0.00263 2.02969 R2 2.04630 -0.00961 -0.01747 -0.00303 -0.02050 2.02580 R3 2.49904 -0.00917 0.00526 -0.01558 -0.01032 2.48872 R4 2.03892 -0.00091 -0.00188 -0.00050 -0.00238 2.03653 R5 2.87992 -0.00315 -0.03900 -0.03187 -0.07087 2.80905 R6 2.03525 -0.00157 -0.00152 -0.00360 -0.00512 2.03013 R7 2.02753 0.00050 0.00052 0.00017 0.00069 2.02822 R8 2.48519 0.00141 0.02201 -0.01753 0.00448 2.48967 R9 2.02456 -0.00003 -0.00682 0.00722 0.00040 2.02496 R10 2.84316 0.00572 0.01709 0.00118 0.01827 2.86143 R11 2.11148 -0.01110 -0.00904 -0.04409 -0.05314 2.05835 R12 2.04312 0.00124 0.00239 0.00286 0.00525 2.04837 R13 2.96527 0.00013 -0.01586 -0.01879 -0.03465 2.93062 R14 2.04085 0.00087 0.00977 -0.00310 0.00667 2.04752 R15 2.05941 -0.00123 -0.00813 -0.00180 -0.00993 2.04949 A1 2.01761 0.00126 -0.00655 0.01811 0.01058 2.02819 A2 2.08771 0.00203 -0.00508 0.01921 0.01315 2.10086 A3 2.17264 -0.00313 0.01123 -0.02908 -0.01883 2.15382 A4 2.08988 -0.00585 -0.00718 0.00401 -0.01467 2.07521 A5 2.30567 -0.00437 0.03448 -0.12789 -0.10529 2.20038 A6 1.87841 0.01090 0.00793 0.13091 0.12662 2.00503 A7 2.02517 0.00044 -0.00041 0.00784 0.00730 2.03247 A8 2.13230 -0.00077 -0.00218 -0.00829 -0.01059 2.12170 A9 2.12565 0.00033 0.00319 0.00029 0.00335 2.12901 A10 2.12156 -0.00543 -0.00034 -0.02761 -0.02942 2.09215 A11 2.15934 0.00225 -0.00440 -0.01094 -0.01689 2.14245 A12 2.00224 0.00319 0.00683 0.03877 0.04396 2.04620 A13 1.72884 0.00731 0.10845 0.04799 0.17503 1.90387 A14 1.94372 0.00130 -0.02480 -0.00596 -0.09463 1.84908 A15 2.23105 -0.01492 -0.04713 -0.14522 -0.21986 2.01119 A16 1.74158 0.00147 0.06327 0.05092 0.11678 1.85836 A17 1.79264 0.00495 0.07663 0.06110 0.15383 1.94647 A18 1.93282 0.00530 -0.04049 0.05687 -0.04669 1.88613 A19 2.04558 0.00153 0.05151 -0.07543 -0.02439 2.02118 A20 1.95001 -0.00267 -0.00865 -0.01592 -0.02403 1.92598 A21 1.86641 -0.00165 -0.02981 0.02339 -0.00855 1.85786 A22 1.89012 0.00054 -0.05974 0.07570 0.01620 1.90632 A23 1.84310 0.00215 0.04565 -0.00018 0.04527 1.88837 A24 1.85647 0.00025 0.00254 -0.00275 -0.00028 1.85619 D1 -0.09764 0.00249 0.02694 0.08271 0.10511 0.00747 D2 -3.07387 -0.00443 -0.15280 0.00677 -0.14146 3.06785 D3 -3.12462 0.00066 0.03186 -0.00871 0.01857 -3.10605 D4 0.18233 -0.00626 -0.14788 -0.08466 -0.22800 -0.04566 D5 -1.89965 0.00330 0.07001 0.09436 0.16928 -1.73037 D6 2.56299 -0.00192 -0.04230 0.01831 -0.00449 2.55851 D7 0.08903 0.00905 0.25420 0.14675 0.38521 0.47425 D8 1.39247 -0.00196 -0.09004 0.03130 -0.05961 1.33286 D9 -0.42806 -0.00718 -0.20234 -0.04476 -0.23338 -0.66145 D10 -2.90202 0.00380 0.09416 0.08368 0.15632 -2.74571 D11 -3.12012 -0.00032 -0.00647 -0.01540 -0.02079 -3.14091 D12 0.01184 0.00173 0.05120 0.01498 0.06510 0.07694 D13 0.03388 -0.00082 -0.03232 -0.00018 -0.03142 0.00246 D14 -3.11735 0.00123 0.02535 0.03020 0.05447 -3.06288 D15 -2.67524 0.00189 0.06163 0.02443 0.08471 -2.59053 D16 -0.47982 0.00151 0.01456 0.05200 0.06590 -0.41392 D17 1.54487 -0.00058 -0.00567 0.05406 0.04831 1.59318 D18 0.45732 0.00378 0.11546 0.05262 0.16812 0.62543 D19 2.65273 0.00340 0.06839 0.08018 0.14931 2.80204 D20 -1.60576 0.00130 0.04816 0.08224 0.13172 -1.47405 D21 0.22379 -0.00541 -0.13286 -0.01361 -0.13306 0.09074 D22 -2.00097 -0.00343 -0.11091 0.00140 -0.09500 -2.09597 D23 2.29937 -0.00499 -0.11150 -0.02938 -0.12576 2.17361 D24 2.18375 0.00094 0.06542 0.02816 0.08966 2.27341 D25 -0.04102 0.00292 0.08736 0.04316 0.12771 0.08669 D26 -2.02386 0.00136 0.08678 0.01239 0.09695 -1.92691 D27 -2.25346 0.00667 0.16016 0.13266 0.28052 -1.97294 D28 1.80496 0.00864 0.18211 0.14766 0.31857 2.12353 D29 -0.17788 0.00708 0.18152 0.11688 0.28781 0.10993 Item Value Threshold Converged? Maximum Force 0.014924 0.000450 NO RMS Force 0.004623 0.000300 NO Maximum Displacement 1.064292 0.001800 NO RMS Displacement 0.291221 0.001200 NO Predicted change in Energy=-1.773774D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.255875 -1.569373 -0.311837 2 1 0 -4.631137 -2.366382 -0.669740 3 1 0 -6.270489 -1.571304 -0.657889 4 6 0 -4.762234 -0.641488 0.481748 5 1 0 -3.722005 -0.692554 0.758742 6 6 0 -8.759554 -1.162454 0.246488 7 1 0 -9.371681 -0.340344 -0.075313 8 1 0 -9.166929 -2.145460 0.106163 9 6 0 -7.573256 -0.969173 0.786004 10 1 0 -6.985067 -1.809196 1.096875 11 6 0 -5.483375 0.559795 0.978248 12 1 0 -5.206086 1.418856 0.368702 13 1 0 -5.095549 0.750194 1.972376 14 6 0 -7.023360 0.409972 1.083306 15 1 0 -7.497827 1.149520 0.449333 16 1 0 -7.317933 0.645357 2.100189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074066 0.000000 3 H 1.072007 1.822023 0.000000 4 C 1.316976 2.078069 2.106694 0.000000 5 H 2.065842 2.380920 3.045293 1.077687 0.000000 6 C 3.571146 4.396902 2.679646 4.037985 5.085284 7 H 4.301897 5.189503 3.387041 4.652742 5.721760 8 H 3.975292 4.606978 3.050048 4.669511 5.673093 9 C 2.633581 3.567555 2.035826 2.846364 3.861268 10 H 2.243232 2.995392 1.909557 2.585132 3.465371 11 C 2.499886 3.464779 2.799657 1.486485 2.172322 12 H 3.065146 3.966983 3.335851 2.110640 2.610111 13 H 3.259406 4.112117 3.699748 2.066362 2.332607 14 C 2.998038 4.062517 2.742997 2.565176 3.495690 15 H 3.605289 4.672452 3.183580 3.269898 4.212577 16 H 3.869752 4.895095 3.690219 3.287388 4.064503 6 7 8 9 10 6 C 0.000000 7 H 1.074300 0.000000 8 H 1.073288 1.825733 0.000000 9 C 1.317474 2.090844 2.094189 0.000000 10 H 2.071289 3.037677 2.419732 1.071562 0.000000 11 C 3.772926 4.127853 4.652689 2.596595 2.807361 12 H 4.393772 4.543580 5.334937 3.388262 3.757038 13 H 4.479046 4.864938 5.333264 3.240793 3.299585 14 C 2.487400 2.723966 3.475620 1.514205 2.219541 15 H 2.641651 2.450771 3.709522 2.146601 3.071846 16 H 2.963555 3.149968 3.896612 2.097375 2.672503 11 12 13 14 15 11 C 0.000000 12 H 1.089229 0.000000 13 H 1.083952 1.741005 0.000000 14 C 1.550819 2.197951 2.150035 0.000000 15 H 2.164612 2.308923 2.872293 1.083500 0.000000 16 H 2.152133 2.838353 2.228524 1.084541 1.735473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095014 1.434491 -0.189135 2 1 0 -1.616025 2.367940 -0.085035 3 1 0 -0.087983 1.492324 -0.552101 4 6 0 -1.699996 0.299208 0.092920 5 1 0 -2.725864 0.323492 0.422182 6 6 0 2.331085 0.430740 -0.103049 7 1 0 2.836499 -0.196091 -0.814217 8 1 0 2.857278 1.309000 0.219015 9 6 0 1.129948 0.132045 0.348383 10 1 0 0.650511 0.777113 1.057095 11 6 0 -1.133490 -1.063072 -0.088476 12 1 0 -1.515192 -1.486828 -1.016461 13 1 0 -1.541986 -1.664880 0.715208 14 6 0 0.413180 -1.150825 -0.016724 15 1 0 0.792255 -1.540647 -0.953907 16 1 0 0.676229 -1.876945 0.744712 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8395068 2.6975735 1.9529515 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 225.2694023544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.17D-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\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996918 0.004321 0.004672 0.078198 Ang= 9.00 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=4723590. 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) = -231.661910032 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0009 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 0.015736230 -0.003040488 -0.013540331 2 1 0.000561348 -0.001316558 0.000655193 3 1 0.012523622 0.000694979 -0.006101876 4 6 0.010635273 -0.008990380 -0.016246773 5 1 -0.001112693 -0.001654598 0.000983530 6 6 -0.000556579 0.000052989 -0.000474814 7 1 -0.000467341 -0.000220235 -0.001458791 8 1 -0.000209886 -0.000309890 0.000250307 9 6 -0.022608110 0.003119579 0.013736936 10 1 -0.007917695 0.003638260 0.008152445 11 6 0.001631237 0.003054464 0.014238485 12 1 -0.003338644 -0.001953304 0.000829769 13 1 0.000016758 0.005293139 0.001071172 14 6 -0.002941668 0.003255301 -0.001978737 15 1 -0.002717364 -0.002956835 -0.001209492 16 1 0.000765514 0.001333575 0.001092976 ------------------------------------------------------------------- Cartesian Forces: Max 0.022608110 RMS 0.006860253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100633678 RMS 0.021411351 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.48D-04 DEPred=-1.77D-02 R= 8.35D-03 Trust test= 8.35D-03 RLast= 9.72D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00233 0.00410 0.01345 0.01398 Eigenvalues --- 0.02563 0.02694 0.02704 0.02792 0.03068 Eigenvalues --- 0.04117 0.05288 0.05495 0.08636 0.09821 Eigenvalues --- 0.11769 0.13870 0.15433 0.15862 0.16000 Eigenvalues --- 0.16003 0.16049 0.16353 0.19839 0.21135 Eigenvalues --- 0.22128 0.25306 0.28700 0.33407 0.36456 Eigenvalues --- 0.37179 0.37198 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37276 0.37764 0.39875 0.53657 Eigenvalues --- 0.55267 0.71629 RFO step: Lambda=-2.87256041D-02 EMin= 1.59068192D-03 Quartic linear search produced a step of -0.45985. Iteration 1 RMS(Cart)= 0.24001980 RMS(Int)= 0.01176676 Iteration 2 RMS(Cart)= 0.01574308 RMS(Int)= 0.00483209 Iteration 3 RMS(Cart)= 0.00009937 RMS(Int)= 0.00483183 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00483183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02969 0.00109 -0.00121 0.00362 0.00241 2.03210 R2 2.02580 -0.00988 0.00943 -0.03385 -0.02442 2.00138 R3 2.48872 0.00322 0.00474 -0.02427 -0.01953 2.46920 R4 2.03653 -0.00074 0.00110 -0.00203 -0.00094 2.03560 R5 2.80905 0.04160 0.03259 0.01723 0.04982 2.85887 R6 2.03013 0.00053 0.00235 -0.00421 -0.00186 2.02828 R7 2.02822 0.00033 -0.00032 0.00081 0.00049 2.02871 R8 2.48967 0.00187 -0.00206 -0.00574 -0.00780 2.48187 R9 2.02496 -0.00483 -0.00018 0.00041 0.00023 2.02519 R10 2.86143 0.00185 -0.00840 0.01278 0.00438 2.86581 R11 2.05835 -0.00285 0.02443 -0.05086 -0.02643 2.03192 R12 2.04837 0.00192 -0.00241 0.00584 0.00343 2.05180 R13 2.93062 0.03686 0.01593 0.02248 0.03841 2.96903 R14 2.04752 -0.00012 -0.00307 0.00489 0.00182 2.04934 R15 2.04949 0.00111 0.00457 -0.00541 -0.00084 2.04864 A1 2.02819 -0.00305 -0.00487 0.00615 0.00174 2.02993 A2 2.10086 -0.00358 -0.00605 0.00406 -0.00154 2.09932 A3 2.15382 0.00650 0.00866 -0.00924 -0.00013 2.15369 A4 2.07521 -0.02662 0.00675 -0.06172 -0.05234 2.02287 A5 2.20038 0.04974 0.04842 0.01243 0.06369 2.26407 A6 2.00503 -0.02350 -0.05823 0.03787 -0.01728 1.98775 A7 2.03247 -0.00058 -0.00336 0.00605 0.00270 2.03517 A8 2.12170 0.00126 0.00487 -0.00329 0.00158 2.12329 A9 2.12901 -0.00068 -0.00154 -0.00275 -0.00429 2.12472 A10 2.09215 -0.00117 0.01353 -0.02026 -0.00645 2.08569 A11 2.14245 0.00153 0.00777 -0.00373 0.00437 2.14681 A12 2.04620 -0.00058 -0.02021 0.01952 -0.00032 2.04588 A13 1.90387 -0.04335 -0.08049 0.05521 -0.03320 1.87067 A14 1.84908 -0.01727 0.04352 -0.07422 -0.00758 1.84150 A15 2.01119 0.10063 0.10110 -0.00828 0.10186 2.11305 A16 1.85836 0.01201 -0.05370 0.07028 0.01271 1.87107 A17 1.94647 -0.02310 -0.07074 0.05930 -0.01844 1.92803 A18 1.88613 -0.03418 0.02147 -0.10560 -0.06153 1.82459 A19 2.02118 0.07148 0.01122 0.08775 0.09897 2.12016 A20 1.92598 -0.01832 0.01105 -0.04045 -0.03033 1.89565 A21 1.85786 -0.02799 0.00393 -0.04470 -0.04092 1.81694 A22 1.90632 -0.02159 -0.00745 -0.00786 -0.01529 1.89103 A23 1.88837 -0.01698 -0.02082 0.00012 -0.01992 1.86845 A24 1.85619 0.00903 0.00013 -0.00144 -0.00195 1.85424 D1 0.00747 0.00470 -0.04833 0.09481 0.04818 0.05564 D2 3.06785 -0.00269 0.06505 -0.08380 -0.02046 3.04740 D3 -3.10605 0.01097 -0.00854 0.05174 0.04491 -3.06114 D4 -0.04566 0.00357 0.10484 -0.12688 -0.02373 -0.06939 D5 -1.73037 0.00602 -0.07785 0.19977 0.12090 -1.60947 D6 2.55851 0.02124 0.00206 0.13022 0.12512 2.68363 D7 0.47425 0.01651 -0.17714 0.31976 0.14769 0.62194 D8 1.33286 -0.00141 0.02741 0.02339 0.05186 1.38472 D9 -0.66145 0.01381 0.10732 -0.04616 0.05608 -0.60536 D10 -2.74571 0.00907 -0.07188 0.14338 0.07865 -2.66706 D11 -3.14091 -0.00081 0.00956 -0.01225 -0.00312 3.13916 D12 0.07694 0.00278 -0.02994 0.05817 0.02867 0.10561 D13 0.00246 -0.00154 0.01445 -0.02232 -0.00830 -0.00584 D14 -3.06288 0.00206 -0.02505 0.04810 0.02349 -3.03939 D15 -2.59053 -0.00076 -0.03895 0.06998 0.03119 -2.55934 D16 -0.41392 0.01057 -0.03030 0.09409 0.06346 -0.35046 D17 1.59318 -0.00325 -0.02221 0.04778 0.02658 1.61975 D18 0.62543 0.00277 -0.07731 0.14027 0.06256 0.68799 D19 2.80204 0.01410 -0.06866 0.16438 0.09482 2.89686 D20 -1.47405 0.00029 -0.06057 0.11807 0.05794 -1.41611 D21 0.09074 0.01666 0.06119 0.02860 0.08489 0.17563 D22 -2.09597 0.00454 0.04369 0.02233 0.06065 -2.03532 D23 2.17361 0.01448 0.05783 0.02813 0.08107 2.25468 D24 2.27341 0.01925 -0.04123 0.14818 0.10778 2.38119 D25 0.08669 0.00713 -0.05873 0.14190 0.08354 0.17024 D26 -1.92691 0.01707 -0.04458 0.14770 0.10396 -1.82295 D27 -1.97294 0.00012 -0.12900 0.20295 0.07847 -1.89447 D28 2.12353 -0.01200 -0.14650 0.19668 0.05423 2.17777 D29 0.10993 -0.00206 -0.13235 0.20247 0.07465 0.18458 Item Value Threshold Converged? Maximum Force 0.100634 0.000450 NO RMS Force 0.021411 0.000300 NO Maximum Displacement 0.841833 0.001800 NO RMS Displacement 0.243380 0.001200 NO Predicted change in Energy=-2.786009D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.933765 -1.559198 -0.472013 2 1 0 -4.185658 -2.270527 -0.773187 3 1 0 -5.864754 -1.616387 -0.973659 4 6 0 -4.665277 -0.669762 0.446756 5 1 0 -3.655953 -0.671878 0.823057 6 6 0 -8.965331 -1.087085 0.366139 7 1 0 -9.472315 -0.246857 -0.068595 8 1 0 -9.483594 -2.026914 0.341147 9 6 0 -7.770115 -0.971170 0.898029 10 1 0 -7.296531 -1.832668 1.324698 11 6 0 -5.504113 0.484551 0.949371 12 1 0 -5.237120 1.348299 0.367298 13 1 0 -5.168737 0.666156 1.965948 14 6 0 -7.066142 0.361600 1.065323 15 1 0 -7.516260 1.078314 0.387254 16 1 0 -7.336694 0.679491 2.065828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075341 0.000000 3 H 1.059084 1.813133 0.000000 4 C 1.306644 2.068996 2.086246 0.000000 5 H 2.024190 2.320401 2.999848 1.077192 0.000000 6 C 4.144745 5.054094 3.418888 4.321009 5.345153 7 H 4.741669 5.704422 3.963490 4.853045 5.899640 8 H 4.645528 5.419337 3.872112 5.006914 6.002479 9 C 3.204320 4.162886 2.747712 3.151905 4.125715 10 H 2.980875 3.777615 2.716470 3.007761 3.853944 11 C 2.553926 3.506563 2.870897 1.512847 2.183799 12 H 3.041382 3.937281 3.313827 2.099021 2.605555 13 H 3.309239 4.134418 3.786256 2.084729 2.320572 14 C 3.255748 4.313398 3.084350 2.685234 3.571576 15 H 3.789998 4.863565 3.441070 3.344758 4.260875 16 H 4.150474 5.166395 4.083643 3.402697 4.113215 6 7 8 9 10 6 C 0.000000 7 H 1.073317 0.000000 8 H 1.073546 1.826642 0.000000 9 C 1.313349 2.087217 2.088235 0.000000 10 H 2.063886 3.031518 2.405899 1.071684 0.000000 11 C 3.845807 4.161472 4.744857 2.693794 2.953496 12 H 4.453162 4.546582 5.424508 3.475295 3.908495 13 H 4.477429 4.847034 5.339531 3.253990 3.344073 14 C 2.488868 2.728674 3.474695 1.516522 2.221523 15 H 2.605610 2.406248 3.676271 2.127373 3.066088 16 H 2.943160 3.158284 3.861131 2.067919 2.619509 11 12 13 14 15 11 C 0.000000 12 H 1.075246 0.000000 13 H 1.085765 1.739447 0.000000 14 C 1.571145 2.192290 2.122269 0.000000 15 H 2.171927 2.295162 2.858848 1.084464 0.000000 16 H 2.154723 2.782179 2.170298 1.084095 1.734622 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.618445 1.343698 -0.206316 2 1 0 -2.370811 2.091385 -0.029483 3 1 0 -0.738415 1.670207 -0.696824 4 6 0 -1.823735 0.104422 0.153364 5 1 0 -2.791960 -0.109116 0.574414 6 6 0 2.459261 0.606162 -0.121085 7 1 0 2.897581 0.116383 -0.969613 8 1 0 3.000005 1.439838 0.285215 9 6 0 1.317502 0.207484 0.391095 10 1 0 0.912265 0.720458 1.240299 11 6 0 -0.974782 -1.124821 -0.085271 12 1 0 -1.321336 -1.578143 -0.996618 13 1 0 -1.216585 -1.806375 0.724606 14 6 0 0.594101 -1.041122 -0.075288 15 1 0 0.956183 -1.302123 -1.063639 16 1 0 0.949669 -1.817451 0.592654 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9478754 2.2234463 1.7217169 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3832565306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.92D-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\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997936 -0.014425 -0.012095 -0.061388 Ang= -7.36 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=4723134. 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) = -231.674075402 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001947031 -0.007866755 -0.006359927 2 1 -0.001403334 -0.000156060 0.000059734 3 1 -0.010611467 -0.001192371 -0.003382988 4 6 0.008774684 0.007265192 -0.001800402 5 1 -0.001375341 0.001049851 0.006018203 6 6 -0.002270724 -0.001941536 -0.003982333 7 1 -0.001433450 0.000401156 -0.000477921 8 1 -0.000056216 0.000287357 -0.000455689 9 6 0.008263542 0.000235891 0.001067024 10 1 0.002693433 -0.000767361 0.000898124 11 6 -0.003147813 -0.016353217 0.019549464 12 1 -0.002033478 0.006953121 -0.002824638 13 1 0.004340820 0.004448039 -0.002411268 14 6 -0.004717214 0.004112625 -0.007027697 15 1 -0.001609816 -0.001322198 -0.000178016 16 1 0.002639343 0.004846265 0.001308330 ------------------------------------------------------------------- Cartesian Forces: Max 0.019549464 RMS 0.005402519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020131436 RMS 0.005151799 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.22D-02 DEPred=-2.79D-02 R= 4.37D-01 Trust test= 4.37D-01 RLast= 4.43D-01 DXMaxT set to 1.20D+00 ITU= 0 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.00233 0.00412 0.01341 0.01393 Eigenvalues --- 0.02442 0.02688 0.02704 0.02757 0.02858 Eigenvalues --- 0.03803 0.05185 0.05516 0.09030 0.10664 Eigenvalues --- 0.12323 0.14180 0.15696 0.15858 0.16000 Eigenvalues --- 0.16005 0.16062 0.16357 0.19877 0.21189 Eigenvalues --- 0.22135 0.25231 0.28737 0.33403 0.36676 Eigenvalues --- 0.37193 0.37208 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37306 0.37775 0.39831 0.54910 Eigenvalues --- 0.56631 0.78218 RFO step: Lambda=-1.69073427D-02 EMin= 1.85312292D-03 Quartic linear search produced a step of -0.32171. Iteration 1 RMS(Cart)= 0.17878675 RMS(Int)= 0.03377712 Iteration 2 RMS(Cart)= 0.05972729 RMS(Int)= 0.00415175 Iteration 3 RMS(Cart)= 0.00315990 RMS(Int)= 0.00350353 Iteration 4 RMS(Cart)= 0.00001126 RMS(Int)= 0.00350352 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00350352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03210 -0.00089 -0.00078 -0.00175 -0.00253 2.02957 R2 2.00138 0.01099 0.00786 0.01903 0.02688 2.02826 R3 2.46920 0.01515 0.00628 0.02519 0.03147 2.50067 R4 2.03560 0.00081 0.00030 0.00119 0.00149 2.03708 R5 2.85887 0.00102 -0.01603 0.07556 0.05953 2.91840 R6 2.02828 0.00118 0.00060 0.00416 0.00476 2.03304 R7 2.02871 -0.00021 -0.00016 -0.00025 -0.00040 2.02831 R8 2.48187 0.00552 0.00251 0.01062 0.01312 2.49499 R9 2.02519 0.00216 -0.00007 0.00012 0.00004 2.02523 R10 2.86581 -0.00145 -0.00141 -0.00493 -0.00634 2.85947 R11 2.03192 0.00661 0.00850 0.03576 0.04426 2.07618 R12 2.05180 -0.00017 -0.00110 -0.00207 -0.00318 2.04862 R13 2.96903 -0.00460 -0.01236 0.03392 0.02157 2.99060 R14 2.04934 -0.00009 -0.00059 -0.00381 -0.00440 2.04494 R15 2.04864 0.00197 0.00027 0.00857 0.00885 2.05749 A1 2.02993 -0.00007 -0.00056 -0.00686 -0.00752 2.02241 A2 2.09932 0.00182 0.00049 0.00046 0.00085 2.10017 A3 2.15369 -0.00170 0.00004 0.00586 0.00580 2.15948 A4 2.02287 0.00973 0.01684 0.02425 0.03646 2.05933 A5 2.26407 -0.01003 -0.02049 0.06046 0.03545 2.29952 A6 1.98775 0.00052 0.00556 -0.06517 -0.06406 1.92370 A7 2.03517 -0.00092 -0.00087 -0.00788 -0.00875 2.02642 A8 2.12329 0.00108 -0.00051 0.00994 0.00943 2.13272 A9 2.12472 -0.00015 0.00138 -0.00206 -0.00068 2.12404 A10 2.08569 0.00059 0.00208 0.01285 0.01367 2.09937 A11 2.14681 0.00288 -0.00140 0.01288 0.01021 2.15702 A12 2.04588 -0.00332 0.00010 -0.01797 -0.01913 2.02675 A13 1.87067 0.00722 0.01068 -0.10323 -0.08771 1.78296 A14 1.84150 0.00402 0.00244 0.05225 0.03781 1.87931 A15 2.11305 -0.01517 -0.03277 0.15029 0.10811 2.22116 A16 1.87107 -0.00357 -0.00409 -0.05777 -0.05765 1.81343 A17 1.92803 -0.00055 0.00593 -0.11664 -0.10489 1.82314 A18 1.82459 0.00896 0.01980 0.06874 0.07504 1.89964 A19 2.12016 -0.02013 -0.03184 0.00543 -0.02643 2.09372 A20 1.89565 0.00497 0.00976 0.01277 0.02258 1.91822 A21 1.81694 0.00976 0.01316 0.01041 0.02317 1.84011 A22 1.89103 0.00755 0.00492 -0.01471 -0.00956 1.88147 A23 1.86845 0.00193 0.00641 -0.02422 -0.01794 1.85051 A24 1.85424 -0.00263 0.00063 0.01203 0.01253 1.86678 D1 0.05564 -0.00060 -0.01550 -0.08344 -0.10136 -0.04571 D2 3.04740 0.00163 0.00658 0.08209 0.09110 3.13850 D3 -3.06114 -0.00277 -0.01445 -0.05617 -0.07305 -3.13419 D4 -0.06939 -0.00054 0.00763 0.10936 0.11941 0.05002 D5 -1.60947 0.00097 -0.03889 -0.25158 -0.28821 -1.89768 D6 2.68363 -0.00002 -0.04025 -0.16451 -0.20161 2.48201 D7 0.62194 -0.00562 -0.04751 -0.39506 -0.44270 0.17924 D8 1.38472 0.00383 -0.01668 -0.08276 -0.10070 1.28402 D9 -0.60536 0.00283 -0.01804 0.00431 -0.01411 -0.61947 D10 -2.66706 -0.00276 -0.02530 -0.22624 -0.25520 -2.92225 D11 3.13916 0.00050 0.00100 0.01990 0.02139 -3.12263 D12 0.10561 -0.00094 -0.00922 -0.06621 -0.07593 0.02968 D13 -0.00584 0.00045 0.00267 0.02092 0.02408 0.01824 D14 -3.03939 -0.00100 -0.00756 -0.06519 -0.07324 -3.11263 D15 -2.55934 0.00134 -0.01004 -0.05141 -0.06174 -2.62107 D16 -0.35046 -0.00017 -0.02041 -0.05524 -0.07615 -0.42661 D17 1.61975 0.00352 -0.00855 -0.03140 -0.04018 1.57957 D18 0.68799 -0.00029 -0.02013 -0.13742 -0.15716 0.53083 D19 2.89686 -0.00180 -0.03050 -0.14125 -0.17157 2.72529 D20 -1.41611 0.00189 -0.01864 -0.11740 -0.13560 -1.55171 D21 0.17563 0.00180 -0.02731 -0.01694 -0.04083 0.13480 D22 -2.03532 0.00441 -0.01951 -0.02545 -0.04147 -2.07679 D23 2.25468 0.00283 -0.02608 -0.02012 -0.04259 2.21209 D24 2.38119 -0.00185 -0.03467 -0.15257 -0.18698 2.19421 D25 0.17024 0.00077 -0.02688 -0.16107 -0.18762 -0.01739 D26 -1.82295 -0.00082 -0.03345 -0.15575 -0.18874 -2.01169 D27 -1.89447 -0.00147 -0.02525 -0.23680 -0.26599 -2.16045 D28 2.17777 0.00114 -0.01745 -0.24531 -0.26663 1.91113 D29 0.18458 -0.00044 -0.02402 -0.23998 -0.26775 -0.08316 Item Value Threshold Converged? Maximum Force 0.020131 0.000450 NO RMS Force 0.005152 0.000300 NO Maximum Displacement 0.786194 0.001800 NO RMS Displacement 0.228224 0.001200 NO Predicted change in Energy=-9.814741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.831174 -1.714716 -0.339772 2 1 0 -4.019847 -2.324128 -0.691694 3 1 0 -5.814980 -2.032422 -0.628188 4 6 0 -4.588361 -0.614894 0.354889 5 1 0 -3.562499 -0.380150 0.588422 6 6 0 -9.060506 -0.991244 0.333166 7 1 0 -9.637954 -0.103430 0.144055 8 1 0 -9.549452 -1.924874 0.129911 9 6 0 -7.822019 -0.941296 0.787951 10 1 0 -7.268621 -1.844799 0.949169 11 6 0 -5.531595 0.438894 0.975257 12 1 0 -5.366879 1.308547 0.324379 13 1 0 -5.107522 0.741146 1.926070 14 6 0 -7.104632 0.348200 1.122964 15 1 0 -7.537236 1.166764 0.562765 16 1 0 -7.319081 0.534369 2.174052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074004 0.000000 3 H 1.073310 1.819787 0.000000 4 C 1.323299 2.083273 2.116700 0.000000 5 H 2.062074 2.372113 3.046935 1.077978 0.000000 6 C 4.343214 5.313677 3.541426 4.488005 5.537751 7 H 5.092687 6.098615 4.351150 5.079807 6.097967 8 H 4.746252 5.604549 3.812160 5.136057 6.200001 9 C 3.288630 4.307910 2.687790 3.278814 4.300955 10 H 2.760332 3.671065 2.153214 3.008260 4.001334 11 C 2.618764 3.563481 2.959517 1.544349 2.167444 12 H 3.141368 4.005400 3.502892 2.075246 2.485398 13 H 3.352859 4.175121 3.836328 2.139388 2.331031 14 C 3.400562 4.466566 3.224453 2.801625 3.655535 15 H 4.054660 5.111949 3.823523 3.451576 4.265224 16 H 4.191344 5.221920 4.086965 3.476634 4.178813 6 7 8 9 10 6 C 0.000000 7 H 1.075836 0.000000 8 H 1.073333 1.823648 0.000000 9 C 1.320294 2.101011 2.093911 0.000000 10 H 2.078189 3.048658 2.424827 1.071708 0.000000 11 C 3.861449 4.224595 4.737634 2.680681 2.869354 12 H 4.351091 4.502030 5.290249 3.362202 3.735046 13 H 4.600500 4.941022 5.483118 3.390342 3.508817 14 C 2.498667 2.753172 3.482838 1.513168 2.205978 15 H 2.651428 2.490327 3.714108 2.139095 3.048110 16 H 2.957857 3.147197 3.898838 2.086099 2.676438 11 12 13 14 15 11 C 0.000000 12 H 1.098667 0.000000 13 H 1.084085 1.718902 0.000000 14 C 1.582557 2.140044 2.188112 0.000000 15 H 2.173141 2.188007 2.818379 1.082135 0.000000 16 H 2.154375 2.798523 2.235004 1.088776 1.744638 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.755860 1.338586 -0.091059 2 1 0 -2.605419 1.994080 -0.045671 3 1 0 -0.807221 1.812152 -0.257835 4 6 0 -1.917257 0.028256 -0.001017 5 1 0 -2.914065 -0.348765 0.161047 6 6 0 2.528137 0.626444 -0.152125 7 1 0 3.100973 -0.025714 -0.787714 8 1 0 2.981386 1.569151 0.088525 9 6 0 1.336329 0.292291 0.307343 10 1 0 0.784687 0.972985 0.924517 11 6 0 -0.904945 -1.137486 -0.036861 12 1 0 -1.112826 -1.594442 -1.014125 13 1 0 -1.237138 -1.883952 0.675654 14 6 0 0.673279 -1.038299 0.025260 15 1 0 1.067507 -1.459675 -0.890187 16 1 0 0.984008 -1.694571 0.836547 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0255171 2.0982151 1.6171272 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 215.5933568586 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= 9.29D-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\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 0.011121 0.004388 -0.016772 Ang= 2.36 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=4722845. 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) = -231.668388767 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0024 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 -0.002525019 0.010470148 -0.000482239 2 1 0.000166124 0.000308601 0.000212369 3 1 0.001604765 0.001374610 0.001539235 4 6 -0.013411972 -0.010223223 0.013450460 5 1 -0.000000863 0.000216112 -0.002196857 6 6 0.004436714 -0.000875974 0.000706316 7 1 0.001041731 -0.000288228 -0.000172301 8 1 -0.000087056 -0.000150909 0.000758406 9 6 0.000747197 0.000973529 -0.008695705 10 1 -0.001983527 -0.001289260 0.003634982 11 6 0.005074627 0.013285427 -0.023407346 12 1 0.000299372 -0.002091360 0.005835347 13 1 -0.000626601 -0.005445231 0.001521119 14 6 0.005905715 -0.007675037 0.008888775 15 1 -0.001755349 -0.001483814 -0.000246754 16 1 0.001114142 0.002894610 -0.001345805 ------------------------------------------------------------------- Cartesian Forces: Max 0.023407346 RMS 0.005990794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021424820 RMS 0.004664267 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 DE= 5.69D-03 DEPred=-9.81D-05 R=-5.79D+01 Trust test=-5.79D+01 RLast= 9.55D-01 DXMaxT set to 6.00D-01 ITU= -1 0 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00361 0.00482 0.01348 0.01464 Eigenvalues --- 0.02663 0.02693 0.02715 0.02824 0.03250 Eigenvalues --- 0.04609 0.05267 0.05685 0.09962 0.10407 Eigenvalues --- 0.12772 0.14104 0.15633 0.15925 0.15999 Eigenvalues --- 0.16002 0.16052 0.16335 0.20013 0.21214 Eigenvalues --- 0.22217 0.25532 0.28458 0.33096 0.34916 Eigenvalues --- 0.37143 0.37214 0.37228 0.37230 0.37230 Eigenvalues --- 0.37234 0.37257 0.37744 0.39640 0.44752 Eigenvalues --- 0.55021 0.64952 RFO step: Lambda=-9.93673776D-03 EMin= 2.28791798D-03 Quartic linear search produced a step of -0.81834. Iteration 1 RMS(Cart)= 0.34612669 RMS(Int)= 0.06660532 Iteration 2 RMS(Cart)= 0.13072467 RMS(Int)= 0.00789055 Iteration 3 RMS(Cart)= 0.01416703 RMS(Int)= 0.00131988 Iteration 4 RMS(Cart)= 0.00015905 RMS(Int)= 0.00131725 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00131725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02957 -0.00012 0.00207 -0.00357 -0.00150 2.02807 R2 2.02826 -0.00229 -0.02200 0.04001 0.01802 2.04628 R3 2.50067 -0.01063 -0.02576 0.03536 0.00960 2.51028 R4 2.03708 -0.00043 -0.00122 0.00159 0.00038 2.03746 R5 2.91840 -0.01515 -0.04872 -0.02022 -0.06894 2.84946 R6 2.03304 -0.00077 -0.00390 0.00471 0.00081 2.03385 R7 2.02831 0.00003 0.00033 -0.00055 -0.00023 2.02808 R8 2.49499 -0.00545 -0.01074 0.00867 -0.00207 2.49292 R9 2.02523 0.00061 -0.00004 0.00386 0.00383 2.02906 R10 2.85947 0.00025 0.00519 -0.01287 -0.00768 2.85179 R11 2.07618 -0.00507 -0.03622 0.03099 -0.00522 2.07096 R12 2.04862 -0.00043 0.00260 -0.00093 0.00167 2.05029 R13 2.99060 -0.00858 -0.01765 -0.02444 -0.04209 2.94851 R14 2.04494 -0.00029 0.00360 -0.00233 0.00127 2.04621 R15 2.05749 -0.00102 -0.00724 0.00755 0.00031 2.05780 A1 2.02241 0.00106 0.00615 -0.00382 0.00217 2.02458 A2 2.10017 0.00026 -0.00069 0.01072 0.00986 2.11003 A3 2.15948 -0.00131 -0.00474 -0.00604 -0.01095 2.14854 A4 2.05933 0.00241 -0.02984 0.06070 0.03116 2.09049 A5 2.29952 -0.00657 -0.02901 -0.05577 -0.08422 2.21530 A6 1.92370 0.00424 0.05242 -0.00491 0.04827 1.97196 A7 2.02642 0.00055 0.00716 -0.00902 -0.00186 2.02456 A8 2.13272 -0.00065 -0.00772 0.00559 -0.00213 2.13059 A9 2.12404 0.00010 0.00056 0.00344 0.00399 2.12803 A10 2.09937 -0.00177 -0.01119 0.00370 -0.00701 2.09236 A11 2.15702 0.00135 -0.00835 0.02621 0.01837 2.17539 A12 2.02675 0.00041 0.01566 -0.02977 -0.01356 2.01319 A13 1.78296 0.00678 0.07178 0.01329 0.08697 1.86992 A14 1.87931 0.00667 -0.03094 0.02965 0.00304 1.88235 A15 2.22116 -0.02142 -0.08847 -0.07498 -0.15929 2.06187 A16 1.81343 -0.00172 0.04718 -0.02614 0.01707 1.83049 A17 1.82314 0.00738 0.08583 -0.00506 0.08164 1.90478 A18 1.89964 0.00540 -0.06141 0.06081 0.00107 1.90071 A19 2.09372 -0.00971 0.02163 -0.11180 -0.08986 2.00386 A20 1.91822 0.00201 -0.01847 0.01107 -0.00705 1.91117 A21 1.84011 0.00403 -0.01896 0.07296 0.05496 1.89507 A22 1.88147 0.00348 0.00783 0.03853 0.04500 1.92646 A23 1.85051 0.00245 0.01468 0.00194 0.01740 1.86792 A24 1.86678 -0.00171 -0.01026 -0.00365 -0.01419 1.85259 D1 -0.04571 0.00136 0.08295 -0.01133 0.07357 0.02785 D2 3.13850 -0.00138 -0.07455 -0.01267 -0.08918 3.04932 D3 -3.13419 0.00100 0.05978 -0.03175 0.02998 -3.10421 D4 0.05002 -0.00174 -0.09772 -0.03309 -0.13277 -0.08274 D5 -1.89768 0.00226 0.23585 0.13676 0.37213 -1.52555 D6 2.48201 -0.00088 0.16499 0.15009 0.31327 2.79529 D7 0.17924 0.00515 0.36228 0.09261 0.45308 0.63231 D8 1.28402 -0.00030 0.08241 0.13413 0.21879 1.50281 D9 -0.61947 -0.00344 0.01155 0.14746 0.15994 -0.45954 D10 -2.92225 0.00259 0.20884 0.08999 0.29974 -2.62251 D11 -3.12263 -0.00032 -0.01751 0.00227 -0.01570 -3.13833 D12 0.02968 0.00120 0.06213 -0.01352 0.04907 0.07875 D13 0.01824 -0.00012 -0.01970 0.00281 -0.01735 0.00089 D14 -3.11263 0.00140 0.05993 -0.01298 0.04742 -3.06522 D15 -2.62107 0.00145 0.05052 0.11086 0.16062 -2.46046 D16 -0.42661 0.00006 0.06231 0.08084 0.14433 -0.28228 D17 1.57957 0.00115 0.03288 0.12034 0.15373 1.73331 D18 0.53083 0.00293 0.12861 0.09550 0.22272 0.75356 D19 2.72529 0.00154 0.14040 0.06548 0.20644 2.93173 D20 -1.55171 0.00262 0.11097 0.10497 0.21584 -1.33587 D21 0.13480 -0.00246 0.03341 0.13939 0.17177 0.30657 D22 -2.07679 -0.00059 0.03394 0.17956 0.21324 -1.86355 D23 2.21209 -0.00142 0.03485 0.16509 0.19891 2.41101 D24 2.19421 -0.00028 0.15301 0.10120 0.25274 2.44694 D25 -0.01739 0.00159 0.15354 0.14137 0.29421 0.27682 D26 -2.01169 0.00076 0.15445 0.12690 0.27988 -1.73180 D27 -2.16045 0.00335 0.21767 0.09381 0.31321 -1.84725 D28 1.91113 0.00521 0.21819 0.13398 0.35468 2.26582 D29 -0.08316 0.00439 0.21911 0.11951 0.34035 0.25719 Item Value Threshold Converged? Maximum Force 0.021425 0.000450 NO RMS Force 0.004664 0.000300 NO Maximum Displacement 1.264523 0.001800 NO RMS Displacement 0.409971 0.001200 NO Predicted change in Energy=-6.252129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.174212 -1.476334 -0.546471 2 1 0 -4.541448 -2.252772 -0.931871 3 1 0 -6.135845 -1.363266 -1.031267 4 6 0 -4.773855 -0.706505 0.459350 5 1 0 -3.790697 -0.843659 0.880133 6 6 0 -8.754774 -1.227055 0.309636 7 1 0 -9.282052 -0.484940 -0.264464 8 1 0 -9.178395 -2.213118 0.306009 9 6 0 -7.652207 -0.943869 0.976291 10 1 0 -7.152775 -1.712534 1.535419 11 6 0 -5.498016 0.486016 1.031325 12 1 0 -5.192077 1.360744 0.446300 13 1 0 -5.107059 0.666289 2.027220 14 6 0 -7.055959 0.436815 1.101155 15 1 0 -7.487753 1.086318 0.350039 16 1 0 -7.345232 0.853837 2.064592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073210 0.000000 3 H 1.082843 1.828443 0.000000 4 C 1.328382 2.092953 2.123273 0.000000 5 H 2.085567 2.415075 3.069716 1.078178 0.000000 6 C 3.689917 4.510604 2.945397 4.017600 5.011439 7 H 4.235179 5.103331 3.355304 4.571307 5.620833 8 H 4.159694 4.799499 3.430403 4.657614 5.588588 9 C 2.956820 3.877000 2.550595 2.934021 3.864006 10 H 2.881800 3.632961 2.782807 2.798085 3.533824 11 C 2.538721 3.502873 2.842702 1.507869 2.169293 12 H 3.005815 3.921756 3.239464 2.109170 2.647918 13 H 3.349512 4.194884 3.812064 2.110404 2.308367 14 C 3.148934 4.205930 2.938388 2.631938 3.514314 15 H 3.566986 4.633954 3.120276 3.254444 4.204050 16 H 4.118334 5.146942 3.995310 3.409318 4.113290 6 7 8 9 10 6 C 0.000000 7 H 1.076265 0.000000 8 H 1.073214 1.822851 0.000000 9 C 1.319196 2.099163 2.095118 0.000000 10 H 2.074762 3.046373 2.421811 1.073733 0.000000 11 C 3.749924 4.115915 4.621320 2.586144 2.797492 12 H 4.405474 4.543087 5.355642 3.412385 3.804676 13 H 4.454287 4.899767 5.275351 3.189803 3.175786 14 C 2.506180 2.769484 3.486995 1.509103 2.194917 15 H 2.637930 2.462920 3.707626 2.130938 3.057926 16 H 3.065419 3.311812 3.982375 2.123766 2.627418 11 12 13 14 15 11 C 0.000000 12 H 1.095902 0.000000 13 H 1.084966 1.728816 0.000000 14 C 1.560284 2.180949 2.169900 0.000000 15 H 2.187137 2.314024 2.942289 1.082809 0.000000 16 H 2.148288 2.740784 2.246328 1.088942 1.736102 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300514 1.428559 -0.250139 2 1 0 -1.883540 2.311097 -0.068510 3 1 0 -0.390013 1.569884 -0.818966 4 6 0 -1.699409 0.243356 0.197940 5 1 0 -2.633531 0.158645 0.729644 6 6 0 2.292362 0.606008 -0.076558 7 1 0 2.706519 0.293427 -1.019487 8 1 0 2.804839 1.407802 0.419709 9 6 0 1.217674 0.040296 0.438508 10 1 0 0.832600 0.382169 1.380708 11 6 0 -1.051348 -1.091486 -0.070167 12 1 0 -1.477852 -1.475874 -1.003625 13 1 0 -1.386593 -1.783651 0.695124 14 6 0 0.505434 -1.149364 -0.157156 15 1 0 0.820983 -1.282499 -1.184375 16 1 0 0.821400 -2.045212 0.375214 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4638553 2.5817132 1.9030890 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6907499142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999332 -0.016138 0.003196 0.032625 Ang= -4.19 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998366 -0.028427 -0.002451 0.049516 Ang= -6.55 deg. Keep R1 ints in memory in canonical form, NReq=4723419. 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) = -231.678301817 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000925033 0.009228978 0.006015420 2 1 0.000412895 -0.000985023 0.000848889 3 1 0.008169726 -0.000007431 0.005247189 4 6 0.000263814 -0.006523060 -0.017403221 5 1 -0.001324155 -0.004298273 -0.001578638 6 6 0.002232381 0.001950006 0.000090237 7 1 0.000634372 -0.000093875 0.000902463 8 1 0.000828493 -0.000482371 -0.000124727 9 6 -0.008797926 -0.000350755 0.007170308 10 1 -0.000796655 -0.000840319 -0.000268897 11 6 0.002833576 0.008572977 0.001327228 12 1 -0.003400541 -0.003961218 0.003060292 13 1 -0.001381462 -0.001666516 0.000675036 14 6 -0.000141091 0.001969514 -0.002556751 15 1 0.000289820 -0.000736709 -0.001916892 16 1 -0.000748281 -0.001775924 -0.001487936 ------------------------------------------------------------------- Cartesian Forces: Max 0.017403221 RMS 0.004266114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016809302 RMS 0.004059424 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 DE= -4.23D-03 DEPred=-6.25D-03 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 1.0091D+00 1.5291D+00 Trust test= 6.76D-01 RLast= 5.10D-01 DXMaxT set to 1.01D+00 ITU= 1 -1 0 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00370 0.00581 0.01366 0.01513 Eigenvalues --- 0.02675 0.02705 0.02720 0.02874 0.03706 Eigenvalues --- 0.04445 0.05309 0.05565 0.08983 0.09716 Eigenvalues --- 0.12054 0.14295 0.15570 0.15823 0.16001 Eigenvalues --- 0.16003 0.16084 0.16474 0.20069 0.21315 Eigenvalues --- 0.22260 0.25275 0.28516 0.33505 0.36891 Eigenvalues --- 0.37207 0.37221 0.37225 0.37230 0.37231 Eigenvalues --- 0.37233 0.37396 0.37791 0.39966 0.54875 Eigenvalues --- 0.58132 0.64965 RFO step: Lambda=-3.72510540D-03 EMin= 2.19929900D-03 Quartic linear search produced a step of -0.20300. Iteration 1 RMS(Cart)= 0.10718132 RMS(Int)= 0.00460864 Iteration 2 RMS(Cart)= 0.00742271 RMS(Int)= 0.00018414 Iteration 3 RMS(Cart)= 0.00002394 RMS(Int)= 0.00018381 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02807 0.00065 0.00082 0.00071 0.00152 2.02960 R2 2.04628 -0.00961 -0.00911 -0.00790 -0.01701 2.02926 R3 2.51028 -0.01681 -0.00834 -0.01469 -0.02303 2.48725 R4 2.03746 -0.00128 -0.00038 -0.00152 -0.00190 2.03556 R5 2.84946 0.00871 0.00191 0.01413 0.01604 2.86550 R6 2.03385 -0.00086 -0.00113 -0.00116 -0.00229 2.03156 R7 2.02808 0.00012 0.00013 0.00024 0.00036 2.02844 R8 2.49292 -0.00382 -0.00224 -0.00230 -0.00454 2.48838 R9 2.02906 0.00009 -0.00079 0.00279 0.00201 2.03107 R10 2.85179 0.00152 0.00285 0.00522 0.00806 2.85985 R11 2.07096 -0.00574 -0.00792 -0.00747 -0.01540 2.05556 R12 2.05029 -0.00016 0.00031 -0.00039 -0.00008 2.05021 R13 2.94851 0.00658 0.00417 0.00482 0.00898 2.95749 R14 2.04621 0.00077 0.00063 0.00104 0.00167 2.04788 R15 2.05780 -0.00180 -0.00186 -0.00172 -0.00358 2.05422 A1 2.02458 0.00139 0.00109 0.00731 0.00799 2.03257 A2 2.11003 0.00013 -0.00217 0.00734 0.00476 2.11479 A3 2.14854 -0.00151 0.00105 -0.01420 -0.01356 2.13498 A4 2.09049 -0.00605 -0.01373 -0.00367 -0.01754 2.07295 A5 2.21530 0.00362 0.00990 -0.02009 -0.01031 2.20498 A6 1.97196 0.00251 0.00321 0.02737 0.03048 2.00244 A7 2.02456 0.00088 0.00215 0.00183 0.00398 2.02854 A8 2.13059 -0.00035 -0.00148 -0.00054 -0.00202 2.12856 A9 2.12803 -0.00053 -0.00067 -0.00129 -0.00197 2.12607 A10 2.09236 -0.00024 -0.00135 -0.00474 -0.00623 2.08613 A11 2.17539 -0.00190 -0.00580 0.00500 -0.00093 2.17446 A12 2.01319 0.00217 0.00664 0.00224 0.00876 2.02194 A13 1.86992 -0.00421 0.00015 0.00933 0.00988 1.87980 A14 1.88235 -0.00159 -0.00829 0.01004 0.00155 1.88390 A15 2.06187 0.01128 0.01039 -0.02213 -0.01159 2.05028 A16 1.83049 0.00234 0.00824 0.00134 0.00941 1.83991 A17 1.90478 -0.00361 0.00472 -0.00564 -0.00063 1.90415 A18 1.90071 -0.00499 -0.01545 0.00956 -0.00608 1.89463 A19 2.00386 0.01254 0.02361 -0.01198 0.01160 2.01546 A20 1.91117 -0.00226 -0.00315 -0.00202 -0.00502 1.90615 A21 1.89507 -0.00689 -0.01586 0.00174 -0.01401 1.88106 A22 1.92646 -0.00455 -0.00719 0.00868 0.00166 1.92812 A23 1.86792 -0.00173 0.00011 0.00242 0.00220 1.87011 A24 1.85259 0.00212 0.00034 0.00222 0.00276 1.85535 D1 0.02785 0.00041 0.00564 -0.01763 -0.01172 0.01614 D2 3.04932 0.00137 -0.00039 0.02400 0.02332 3.07264 D3 -3.10421 -0.00058 0.00874 -0.07599 -0.06695 3.11202 D4 -0.08274 0.00038 0.00271 -0.03436 -0.03192 -0.11466 D5 -1.52555 0.00096 -0.01704 -0.00568 -0.02285 -1.54840 D6 2.79529 0.00102 -0.02267 -0.01635 -0.03922 2.75606 D7 0.63231 0.00073 -0.00211 -0.02144 -0.02380 0.60851 D8 1.50281 0.00136 -0.02397 0.03198 0.00827 1.51108 D9 -0.45954 0.00142 -0.02960 0.02131 -0.00811 -0.46764 D10 -2.62251 0.00113 -0.00904 0.01622 0.00731 -2.61519 D11 -3.13833 0.00003 -0.00116 0.01594 0.01466 -3.12367 D12 0.07875 -0.00065 0.00545 -0.02600 -0.02043 0.05832 D13 0.00089 -0.00023 -0.00137 0.01190 0.01041 0.01130 D14 -3.06522 -0.00091 0.00524 -0.03004 -0.02467 -3.08989 D15 -2.46046 0.00036 -0.02007 0.04610 0.02639 -2.43407 D16 -0.28228 0.00191 -0.01384 0.04703 0.03329 -0.24899 D17 1.73331 -0.00060 -0.02305 0.04954 0.02628 1.75959 D18 0.75356 -0.00021 -0.01331 0.00615 -0.00697 0.74659 D19 2.93173 0.00134 -0.00708 0.00708 -0.00007 2.93166 D20 -1.33587 -0.00117 -0.01629 0.00959 -0.00707 -1.34294 D21 0.30657 0.00433 -0.02658 0.20509 0.17873 0.48530 D22 -1.86355 0.00146 -0.03487 0.20992 0.17516 -1.68839 D23 2.41101 0.00224 -0.03173 0.20151 0.16981 2.58082 D24 2.44694 0.00402 -0.01335 0.19627 0.18290 2.62984 D25 0.27682 0.00115 -0.02164 0.20110 0.17933 0.45615 D26 -1.73180 0.00193 -0.01850 0.19268 0.17398 -1.55782 D27 -1.84725 0.00222 -0.00959 0.19996 0.19047 -1.65678 D28 2.26582 -0.00065 -0.01787 0.20479 0.18689 2.45271 D29 0.25719 0.00013 -0.01474 0.19638 0.18155 0.43874 Item Value Threshold Converged? Maximum Force 0.016809 0.000450 NO RMS Force 0.004059 0.000300 NO Maximum Displacement 0.330952 0.001800 NO RMS Displacement 0.106778 0.001200 NO Predicted change in Energy=-2.707406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.168221 -1.399371 -0.615736 2 1 0 -4.561575 -2.182215 -1.031243 3 1 0 -6.126078 -1.241588 -1.074810 4 6 0 -4.768223 -0.711185 0.432489 5 1 0 -3.807171 -0.935646 0.864116 6 6 0 -8.741131 -1.266421 0.347084 7 1 0 -9.211378 -0.579548 -0.333222 8 1 0 -9.180121 -2.243707 0.413422 9 6 0 -7.681995 -0.931721 1.054294 10 1 0 -7.233113 -1.654918 1.710551 11 6 0 -5.486417 0.467088 1.061150 12 1 0 -5.142861 1.369465 0.560258 13 1 0 -5.144410 0.558427 2.086696 14 6 0 -7.051282 0.443951 1.058244 15 1 0 -7.437263 1.015659 0.222445 16 1 0 -7.381118 0.957697 1.957657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074016 0.000000 3 H 1.073840 1.826019 0.000000 4 C 1.316197 2.085460 2.096913 0.000000 5 H 2.063361 2.390700 3.038151 1.077175 0.000000 6 C 3.702753 4.495236 2.976726 4.012428 4.971991 7 H 4.135099 4.967539 3.241501 4.510573 5.546700 8 H 4.226986 4.839608 3.542069 4.670528 5.548219 9 C 3.053974 3.956036 2.655180 2.987532 3.879490 10 H 3.121008 3.864271 3.025658 2.932535 3.601510 11 C 2.529202 3.500321 2.809104 1.516359 2.196896 12 H 3.008331 3.935124 3.233846 2.117967 2.681405 13 H 3.337166 4.191939 3.768135 2.118922 2.348438 14 C 3.121853 4.178678 2.871752 2.634059 3.530613 15 H 3.418109 4.479700 2.915002 3.185888 4.170959 16 H 4.132194 5.171305 3.950675 3.455217 4.189710 6 7 8 9 10 6 C 0.000000 7 H 1.075055 0.000000 8 H 1.073406 1.824248 0.000000 9 C 1.316792 2.094813 2.091987 0.000000 10 H 2.069805 3.040882 2.412480 1.074794 0.000000 11 C 3.756076 4.112791 4.627246 2.603320 2.824106 12 H 4.465522 4.598890 5.419967 3.462186 3.852171 13 H 4.392348 4.867363 5.190257 3.118610 3.066441 14 C 2.507332 2.765817 3.488733 1.513370 2.205407 15 H 2.631254 2.449680 3.701013 2.131703 3.064004 16 H 3.064357 3.310755 3.983725 2.115772 2.628445 11 12 13 14 15 11 C 0.000000 12 H 1.087754 0.000000 13 H 1.084922 1.728525 0.000000 14 C 1.565039 2.178678 2.169558 0.000000 15 H 2.193207 2.345971 2.990262 1.083693 0.000000 16 H 2.152745 2.670594 2.275726 1.087046 1.737087 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331710 1.410109 -0.271778 2 1 0 -1.890499 2.305457 -0.072735 3 1 0 -0.442124 1.522736 -0.862612 4 6 0 -1.701162 0.250810 0.230124 5 1 0 -2.589597 0.208374 0.837732 6 6 0 2.282516 0.634267 -0.057713 7 1 0 2.614108 0.461829 -1.065708 8 1 0 2.824121 1.374624 0.499725 9 6 0 1.264988 -0.019702 0.462769 10 1 0 0.956057 0.195619 1.469437 11 6 0 -1.052806 -1.092995 -0.040371 12 1 0 -1.532636 -1.521194 -0.917649 13 1 0 -1.305445 -1.757010 0.779576 14 6 0 0.499013 -1.118432 -0.241762 15 1 0 0.744547 -1.104088 -1.297175 16 1 0 0.856444 -2.070691 0.141793 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4523326 2.5409588 1.9034153 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3388510847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.011817 -0.006460 -0.002217 Ang= -1.56 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=4723433. 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) = -231.681721254 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002521280 -0.001776183 0.000612102 2 1 -0.000265444 -0.000151016 0.000232736 3 1 0.002927822 0.000821350 -0.000656685 4 6 0.002205633 0.002565598 -0.005483202 5 1 -0.000438341 0.000494422 0.000052047 6 6 0.000354959 0.000817308 -0.000374817 7 1 -0.000260415 0.000280892 0.000383141 8 1 0.000338192 -0.000031228 -0.000007560 9 6 -0.000202764 0.000030887 0.003780311 10 1 -0.000021734 0.000151739 0.000615673 11 6 -0.000304637 -0.002393009 0.005050863 12 1 -0.002147696 0.000056662 0.000427307 13 1 -0.001000499 -0.001491868 0.000621534 14 6 -0.000009585 0.000845971 -0.003264185 15 1 0.000931227 -0.000959343 -0.001539021 16 1 0.000414562 0.000737818 -0.000450242 ------------------------------------------------------------------- Cartesian Forces: Max 0.005483202 RMS 0.001670392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004520223 RMS 0.001295348 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -3.42D-03 DEPred=-2.71D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 1.6971D+00 1.6661D+00 Trust test= 1.26D+00 RLast= 5.55D-01 DXMaxT set to 1.67D+00 ITU= 1 1 -1 0 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00097 0.00350 0.00594 0.01342 0.01548 Eigenvalues --- 0.02676 0.02712 0.02791 0.03104 0.03692 Eigenvalues --- 0.04229 0.05292 0.05509 0.08873 0.09910 Eigenvalues --- 0.12002 0.14264 0.15643 0.15827 0.15997 Eigenvalues --- 0.16004 0.16087 0.16875 0.20216 0.21806 Eigenvalues --- 0.22443 0.25269 0.28311 0.33885 0.36897 Eigenvalues --- 0.37181 0.37221 0.37227 0.37230 0.37232 Eigenvalues --- 0.37243 0.37366 0.37823 0.39798 0.54565 Eigenvalues --- 0.59712 0.73697 RFO step: Lambda=-4.07490365D-03 EMin= 9.72574046D-04 Quartic linear search produced a step of 1.09727. Iteration 1 RMS(Cart)= 0.11793171 RMS(Int)= 0.07056594 Iteration 2 RMS(Cart)= 0.13095034 RMS(Int)= 0.00558465 Iteration 3 RMS(Cart)= 0.01050708 RMS(Int)= 0.00022675 Iteration 4 RMS(Cart)= 0.00004930 RMS(Int)= 0.00022576 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02960 -0.00013 0.00167 -0.00083 0.00084 2.03044 R2 2.02926 -0.00221 -0.01867 -0.00048 -0.01915 2.01012 R3 2.48725 0.00039 -0.02527 0.00584 -0.01943 2.46782 R4 2.03556 -0.00047 -0.00208 -0.00110 -0.00318 2.03238 R5 2.86550 0.00156 0.01760 -0.00718 0.01042 2.87592 R6 2.03156 0.00005 -0.00251 0.00049 -0.00202 2.02954 R7 2.02844 -0.00011 0.00040 -0.00026 0.00014 2.02858 R8 2.48838 -0.00062 -0.00499 -0.00141 -0.00639 2.48198 R9 2.03107 0.00026 0.00220 0.00208 0.00428 2.03535 R10 2.85985 -0.00123 0.00885 -0.00551 0.00334 2.86319 R11 2.05556 -0.00083 -0.01690 0.00187 -0.01503 2.04053 R12 2.05021 0.00015 -0.00009 0.00038 0.00029 2.05049 R13 2.95749 -0.00157 0.00986 -0.01785 -0.00799 2.94951 R14 2.04788 0.00035 0.00183 -0.00016 0.00167 2.04956 R15 2.05422 -0.00015 -0.00393 0.00145 -0.00248 2.05174 A1 2.03257 -0.00032 0.00877 -0.00224 0.00607 2.03864 A2 2.11479 -0.00022 0.00522 0.00295 0.00771 2.12250 A3 2.13498 0.00060 -0.01488 0.00183 -0.01351 2.12146 A4 2.07295 -0.00059 -0.01925 0.00864 -0.01095 2.06200 A5 2.20498 0.00199 -0.01132 -0.00864 -0.02028 2.18471 A6 2.00244 -0.00137 0.03344 -0.00004 0.03311 2.03555 A7 2.02854 0.00024 0.00437 0.00002 0.00435 2.03289 A8 2.12856 0.00001 -0.00222 0.00002 -0.00223 2.12633 A9 2.12607 -0.00025 -0.00216 0.00006 -0.00213 2.12394 A10 2.08613 0.00089 -0.00683 0.00043 -0.00660 2.07953 A11 2.17446 -0.00127 -0.00102 0.00398 0.00276 2.17722 A12 2.02194 0.00037 0.00961 -0.00523 0.00418 2.02612 A13 1.87980 -0.00170 0.01084 -0.00594 0.00433 1.88413 A14 1.88390 0.00021 0.00170 0.02042 0.02199 1.90589 A15 2.05028 0.00452 -0.01272 -0.01420 -0.02711 2.02317 A16 1.83991 0.00139 0.01033 0.00604 0.01624 1.85615 A17 1.90415 -0.00251 -0.00069 -0.01371 -0.01457 1.88958 A18 1.89463 -0.00211 -0.00667 0.00970 0.00320 1.89783 A19 2.01546 0.00193 0.01273 -0.03006 -0.01744 1.99802 A20 1.90615 0.00086 -0.00551 0.01701 0.01153 1.91768 A21 1.88106 -0.00156 -0.01537 0.00653 -0.00913 1.87193 A22 1.92812 -0.00135 0.00182 0.01236 0.01424 1.94236 A23 1.87011 -0.00070 0.00241 -0.01044 -0.00824 1.86187 A24 1.85535 0.00071 0.00303 0.00661 0.00963 1.86498 D1 0.01614 0.00015 -0.01286 -0.00459 -0.01699 -0.00085 D2 3.07264 0.00046 0.02559 -0.00507 0.02004 3.09268 D3 3.11202 0.00168 -0.07347 0.06398 -0.00902 3.10300 D4 -0.11466 0.00200 -0.03502 0.06350 0.02802 -0.08665 D5 -1.54840 0.00105 -0.02507 -0.02102 -0.04627 -1.59467 D6 2.75606 0.00017 -0.04304 -0.03506 -0.07859 2.67747 D7 0.60851 -0.00044 -0.02612 -0.05473 -0.08112 0.52739 D8 1.51108 0.00139 0.00907 -0.02109 -0.01157 1.49952 D9 -0.46764 0.00051 -0.00890 -0.03513 -0.04388 -0.51152 D10 -2.61519 -0.00011 0.00803 -0.05480 -0.04641 -2.66161 D11 -3.12367 -0.00053 0.01608 -0.03237 -0.01639 -3.14006 D12 0.05832 -0.00038 -0.02241 -0.00640 -0.02871 0.02961 D13 0.01130 -0.00027 0.01143 -0.01403 -0.00271 0.00859 D14 -3.08989 -0.00011 -0.02707 0.01193 -0.01503 -3.10492 D15 -2.43407 -0.00049 0.02896 -0.06987 -0.04078 -2.47485 D16 -0.24899 -0.00012 0.03652 -0.06208 -0.02552 -0.27451 D17 1.75959 0.00032 0.02884 -0.04201 -0.01312 1.74647 D18 0.74659 -0.00035 -0.00764 -0.04488 -0.05254 0.69405 D19 2.93166 0.00002 -0.00008 -0.03709 -0.03727 2.89439 D20 -1.34294 0.00046 -0.00776 -0.01701 -0.02488 -1.36782 D21 0.48530 0.00357 0.19611 0.22116 0.41712 0.90241 D22 -1.68839 0.00202 0.19219 0.21127 0.40337 -1.28503 D23 2.58082 0.00228 0.18633 0.20286 0.38916 2.96999 D24 2.62984 0.00253 0.20069 0.19094 0.39173 3.02157 D25 0.45615 0.00099 0.19677 0.18105 0.37798 0.83413 D26 -1.55782 0.00124 0.19091 0.17264 0.36377 -1.19405 D27 -1.65678 0.00173 0.20899 0.19603 0.40489 -1.25189 D28 2.45271 0.00019 0.20507 0.18614 0.39114 2.84385 D29 0.43874 0.00044 0.19921 0.17773 0.37694 0.81568 Item Value Threshold Converged? Maximum Force 0.004520 0.000450 NO RMS Force 0.001295 0.000300 NO Maximum Displacement 0.571404 0.001800 NO RMS Displacement 0.237326 0.001200 NO Predicted change in Energy=-4.846303D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.120747 -1.235396 -0.748941 2 1 0 -4.533465 -1.984593 -1.247213 3 1 0 -6.034251 -0.953382 -1.215262 4 6 0 -4.751643 -0.725332 0.395179 5 1 0 -3.835061 -1.076256 0.834963 6 6 0 -8.754378 -1.333375 0.468337 7 1 0 -9.141527 -0.788857 -0.372531 8 1 0 -9.242453 -2.259898 0.704336 9 6 0 -7.742256 -0.886759 1.176283 10 1 0 -7.387944 -1.468960 2.010286 11 6 0 -5.486734 0.379270 1.140562 12 1 0 -5.072108 1.325587 0.826648 13 1 0 -5.279815 0.292237 2.202162 14 6 0 -7.032936 0.429908 0.933615 15 1 0 -7.286320 0.809376 -0.050312 16 1 0 -7.420719 1.142394 1.655282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074463 0.000000 3 H 1.063709 1.821201 0.000000 4 C 1.305915 2.081056 2.071379 0.000000 5 H 2.046233 2.376616 3.009146 1.075491 0.000000 6 C 3.833358 4.602532 3.221489 4.049315 4.939656 7 H 4.062973 4.840360 3.223729 4.456960 5.449700 8 H 4.488884 5.104792 3.960353 4.755822 5.536963 9 C 3.271138 4.168322 2.939593 3.095149 3.926651 10 H 3.578836 4.361792 3.535882 3.179880 3.762789 11 C 2.512233 3.492569 2.761456 1.521873 2.222605 12 H 3.007238 3.943136 3.207618 2.120172 2.701704 13 H 3.326856 4.199902 3.714771 2.139999 2.414399 14 C 3.043140 4.102826 2.743818 2.613196 3.536195 15 H 3.059229 4.100858 2.456033 2.996394 4.031192 16 H 4.089505 5.151578 3.815048 3.492882 4.295611 6 7 8 9 10 6 C 0.000000 7 H 1.073985 0.000000 8 H 1.073479 1.825867 0.000000 9 C 1.313409 2.089586 2.087782 0.000000 10 H 2.064734 3.035689 2.402143 1.077058 0.000000 11 C 3.750005 4.124498 4.610957 2.586791 2.790516 12 H 4.556048 4.740155 5.501130 3.485170 3.817537 13 H 4.209673 4.765566 4.945642 2.916517 2.753696 14 C 2.507790 2.763614 3.488494 1.515135 2.211549 15 H 2.648693 2.469811 3.717041 2.142263 3.073631 16 H 3.052363 3.286783 3.974746 2.109571 2.635578 11 12 13 14 15 11 C 0.000000 12 H 1.079801 0.000000 13 H 1.085073 1.732914 0.000000 14 C 1.560812 2.158362 2.168317 0.000000 15 H 2.200382 2.436856 3.060577 1.084579 0.000000 16 H 2.141867 2.497231 2.367554 1.085733 1.742991 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472414 1.343635 -0.277054 2 1 0 -2.045679 2.226042 -0.059806 3 1 0 -0.676977 1.448254 -0.975488 4 6 0 -1.713701 0.206778 0.318555 5 1 0 -2.508864 0.171755 1.041861 6 6 0 2.294510 0.696223 0.015829 7 1 0 2.487222 0.834153 -1.031683 8 1 0 2.909435 1.257419 0.693533 9 6 0 1.361328 -0.121444 0.446683 10 1 0 1.203851 -0.225634 1.507061 11 6 0 -0.995310 -1.103611 0.030639 12 1 0 -1.552185 -1.627994 -0.731518 13 1 0 -1.026034 -1.729511 0.916466 14 6 0 0.486274 -0.979350 -0.444335 15 1 0 0.543268 -0.625522 -1.467990 16 1 0 0.901848 -1.982352 -0.434332 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5937610 2.4084197 1.8921800 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8452895366 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= 9.12D-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\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999104 -0.036085 -0.015459 -0.015812 Ang= -4.85 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=4723335. 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) = -231.686162586 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001103779 -0.007947241 -0.007705186 2 1 -0.000928925 0.000371657 0.000099509 3 1 -0.004777578 0.001214499 -0.005480216 4 6 0.002776792 0.006469243 0.008490165 5 1 0.000675642 0.003165532 0.002826376 6 6 -0.002601768 -0.000616130 -0.001245465 7 1 -0.000393695 -0.000153339 -0.000968797 8 1 -0.000090816 0.000221430 -0.000378743 9 6 0.005774118 0.000088362 0.002154753 10 1 0.000819598 0.001458119 0.000105355 11 6 -0.004624308 -0.008550782 0.000502855 12 1 0.001433461 0.005113400 -0.000259614 13 1 -0.000935016 -0.001636269 0.000176015 14 6 0.001801277 -0.001168669 0.002179976 15 1 0.001897544 -0.000980629 -0.000169988 16 1 0.000277453 0.002950815 -0.000326997 ------------------------------------------------------------------- Cartesian Forces: Max 0.008550782 RMS 0.003289721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015874001 RMS 0.002796516 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -4.44D-03 DEPred=-4.85D-03 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.19D+00 DXNew= 2.8021D+00 3.5634D+00 Trust test= 9.16D-01 RLast= 1.19D+00 DXMaxT set to 2.80D+00 ITU= 1 1 1 -1 0 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00398 0.00588 0.01321 0.01577 Eigenvalues --- 0.02692 0.02711 0.02839 0.02999 0.03775 Eigenvalues --- 0.04258 0.05329 0.05582 0.08633 0.09628 Eigenvalues --- 0.11907 0.14160 0.15630 0.15834 0.15996 Eigenvalues --- 0.16004 0.16086 0.17005 0.20230 0.21672 Eigenvalues --- 0.22518 0.25265 0.27793 0.32978 0.37055 Eigenvalues --- 0.37207 0.37221 0.37226 0.37230 0.37232 Eigenvalues --- 0.37238 0.37570 0.38044 0.39995 0.54679 Eigenvalues --- 0.59615 0.86477 RFO step: Lambda=-1.83425099D-03 EMin= 1.41599375D-03 Quartic linear search produced a step of 0.25747. Iteration 1 RMS(Cart)= 0.10476369 RMS(Int)= 0.00562939 Iteration 2 RMS(Cart)= 0.00897680 RMS(Int)= 0.00009915 Iteration 3 RMS(Cart)= 0.00003207 RMS(Int)= 0.00009656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 -0.00081 0.00022 -0.00117 -0.00095 2.02949 R2 2.01012 0.00683 -0.00493 0.01005 0.00512 2.01524 R3 2.46782 0.01587 -0.00500 0.01351 0.00851 2.47633 R4 2.03238 0.00070 -0.00082 0.00106 0.00024 2.03262 R5 2.87592 -0.00313 0.00268 -0.00223 0.00045 2.87638 R6 2.02954 0.00082 -0.00052 0.00121 0.00069 2.03023 R7 2.02858 -0.00023 0.00004 -0.00017 -0.00013 2.02845 R8 2.48198 0.00396 -0.00165 0.00244 0.00080 2.48278 R9 2.03535 -0.00044 0.00110 -0.00072 0.00039 2.03573 R10 2.86319 -0.00256 0.00086 -0.00508 -0.00422 2.85897 R11 2.04053 0.00511 -0.00387 0.00976 0.00589 2.04642 R12 2.05049 0.00013 0.00007 0.00025 0.00033 2.05082 R13 2.94951 -0.00753 -0.00206 -0.01507 -0.01713 2.93238 R14 2.04956 -0.00063 0.00043 -0.00183 -0.00140 2.04816 R15 2.05174 0.00162 -0.00064 0.00395 0.00332 2.05505 A1 2.03864 -0.00201 0.00156 -0.00834 -0.00679 2.03186 A2 2.12250 -0.00092 0.00199 -0.00290 -0.00092 2.12158 A3 2.12146 0.00296 -0.00348 0.01093 0.00744 2.12890 A4 2.06200 0.00292 -0.00282 0.00406 0.00085 2.06285 A5 2.18471 0.00245 -0.00522 0.02043 0.01482 2.19953 A6 2.03555 -0.00536 0.00852 -0.02288 -0.01474 2.02080 A7 2.03289 -0.00061 0.00112 -0.00332 -0.00224 2.03065 A8 2.12633 0.00045 -0.00057 0.00242 0.00180 2.12813 A9 2.12394 0.00016 -0.00055 0.00102 0.00042 2.12436 A10 2.07953 0.00175 -0.00170 0.00366 0.00190 2.08142 A11 2.17722 -0.00022 0.00071 0.01110 0.01174 2.18896 A12 2.02612 -0.00153 0.00108 -0.01435 -0.01334 2.01278 A13 1.88413 0.00066 0.00111 0.00595 0.00691 1.89104 A14 1.90589 0.00046 0.00566 0.00055 0.00612 1.91201 A15 2.02317 -0.00076 -0.00698 0.00108 -0.00596 2.01722 A16 1.85615 0.00020 0.00418 0.00011 0.00424 1.86039 A17 1.88958 -0.00038 -0.00375 0.00674 0.00296 1.89254 A18 1.89783 -0.00011 0.00082 -0.01422 -0.01334 1.88448 A19 1.99802 -0.00443 -0.00449 -0.00837 -0.01295 1.98507 A20 1.91768 0.00242 0.00297 -0.00235 0.00046 1.91814 A21 1.87193 0.00222 -0.00235 0.01774 0.01534 1.88727 A22 1.94236 -0.00043 0.00367 -0.01310 -0.00950 1.93286 A23 1.86187 0.00100 -0.00212 0.00750 0.00539 1.86726 A24 1.86498 -0.00049 0.00248 0.00088 0.00336 1.86834 D1 -0.00085 0.00011 -0.00437 -0.00126 -0.00569 -0.00654 D2 3.09268 0.00026 0.00516 0.03964 0.04486 3.13754 D3 3.10300 0.00104 -0.00232 -0.01131 -0.01369 3.08931 D4 -0.08665 0.00120 0.00721 0.02959 0.03686 -0.04978 D5 -1.59467 -0.00020 -0.01191 -0.10527 -0.11710 -1.71177 D6 2.67747 -0.00104 -0.02023 -0.10888 -0.12915 2.54832 D7 0.52739 -0.00070 -0.02089 -0.09117 -0.11199 0.41539 D8 1.49952 0.00015 -0.00298 -0.06428 -0.06725 1.43226 D9 -0.51152 -0.00068 -0.01130 -0.06789 -0.07931 -0.59083 D10 -2.66161 -0.00035 -0.01195 -0.05019 -0.06215 -2.72376 D11 -3.14006 0.00029 -0.00422 0.02320 0.01902 -3.12105 D12 0.02961 0.00042 -0.00739 0.00477 -0.00266 0.02695 D13 0.00859 -0.00012 -0.00070 0.00267 0.00201 0.01060 D14 -3.10492 0.00001 -0.00387 -0.01576 -0.01967 -3.12459 D15 -2.47485 0.00083 -0.01050 0.06264 0.05211 -2.42274 D16 -0.27451 -0.00120 -0.00657 0.03654 0.02993 -0.24458 D17 1.74647 0.00070 -0.00338 0.04614 0.04275 1.78922 D18 0.69405 0.00091 -0.01353 0.04448 0.03098 0.72504 D19 2.89439 -0.00112 -0.00960 0.01838 0.00879 2.90319 D20 -1.36782 0.00079 -0.00641 0.02798 0.02162 -1.34619 D21 0.90241 0.00026 0.10740 0.07835 0.18577 1.08818 D22 -1.28503 0.00087 0.10386 0.09917 0.20297 -1.08206 D23 2.96999 0.00110 0.10020 0.10064 0.20085 -3.11235 D24 3.02157 0.00031 0.10086 0.09205 0.19298 -3.06864 D25 0.83413 0.00093 0.09732 0.11287 0.21018 1.04431 D26 -1.19405 0.00115 0.09366 0.11434 0.20806 -0.98599 D27 -1.25189 0.00028 0.10425 0.08830 0.19254 -1.05935 D28 2.84385 0.00090 0.10071 0.10912 0.20974 3.05360 D29 0.81568 0.00113 0.09705 0.11059 0.20762 1.02330 Item Value Threshold Converged? Maximum Force 0.015874 0.000450 NO RMS Force 0.002797 0.000300 NO Maximum Displacement 0.306625 0.001800 NO RMS Displacement 0.106063 0.001200 NO Predicted change in Energy=-1.749348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.120614 -1.187180 -0.804700 2 1 0 -4.531397 -1.917935 -1.326434 3 1 0 -6.043623 -0.908711 -1.260505 4 6 0 -4.745348 -0.704077 0.354170 5 1 0 -3.825791 -1.063619 0.780900 6 6 0 -8.743241 -1.356615 0.503900 7 1 0 -9.061117 -0.910304 -0.420216 8 1 0 -9.251881 -2.254613 0.799013 9 6 0 -7.777556 -0.839560 1.229338 10 1 0 -7.480513 -1.333465 2.139457 11 6 0 -5.495657 0.333865 1.176690 12 1 0 -5.052670 1.303790 0.987694 13 1 0 -5.355982 0.129978 2.233421 14 6 0 -7.020430 0.429455 0.904931 15 1 0 -7.209899 0.719833 -0.121954 16 1 0 -7.406639 1.225122 1.537691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073958 0.000000 3 H 1.066420 1.819260 0.000000 4 C 1.310417 2.084144 2.081963 0.000000 5 H 2.050844 2.380881 3.018296 1.075618 0.000000 6 C 3.855459 4.626535 3.256021 4.053563 4.933953 7 H 3.968886 4.728098 3.132308 4.389541 5.373530 8 H 4.558364 5.187856 4.043017 4.786533 5.555291 9 C 3.364148 4.269943 3.034901 3.158887 3.983435 10 H 3.776054 4.588169 3.715483 3.326336 3.908387 11 C 2.525894 3.502289 2.790015 1.522112 2.213157 12 H 3.069564 4.000803 3.306289 2.127752 2.674438 13 H 3.319711 4.188849 3.709346 2.144786 2.424041 14 C 3.024177 4.084668 2.726528 2.600814 3.528509 15 H 2.909975 3.947526 2.304052 2.885866 3.930399 16 H 4.065945 5.133131 3.773719 3.493566 4.316659 6 7 8 9 10 6 C 0.000000 7 H 1.074350 0.000000 8 H 1.073410 1.824851 0.000000 9 C 1.313832 2.091306 2.088347 0.000000 10 H 2.066414 3.037977 2.404797 1.077262 0.000000 11 C 3.722521 4.100069 4.577344 2.566468 2.765241 12 H 4.575164 4.790832 5.507378 3.475248 3.765115 13 H 4.083470 4.674613 4.787676 2.795033 2.581497 14 C 2.513752 2.777656 3.492108 1.512904 2.200822 15 H 2.656024 2.484616 3.723601 2.140077 3.066471 16 H 3.085546 3.336276 4.007383 2.120276 2.629438 11 12 13 14 15 11 C 0.000000 12 H 1.082919 0.000000 13 H 1.085246 1.738295 0.000000 14 C 1.551748 2.154853 2.150572 0.000000 15 H 2.184965 2.495188 3.054952 1.083840 0.000000 16 H 2.139279 2.418648 2.426639 1.087487 1.745979 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519899 1.332508 -0.244966 2 1 0 -2.113013 2.193532 0.000470 3 1 0 -0.730739 1.484175 -0.946018 4 6 0 -1.726661 0.171677 0.326797 5 1 0 -2.509098 0.099169 1.061297 6 6 0 2.277790 0.736389 0.049594 7 1 0 2.372076 1.056118 -0.971735 8 1 0 2.924702 1.214697 0.760182 9 6 0 1.411202 -0.181759 0.413164 10 1 0 1.339805 -0.456215 1.452429 11 6 0 -0.953983 -1.110986 0.053724 12 1 0 -1.525031 -1.711029 -0.643818 13 1 0 -0.875773 -1.689579 0.968532 14 6 0 0.476459 -0.922692 -0.517508 15 1 0 0.443129 -0.425200 -1.479850 16 1 0 0.884499 -1.916489 -0.686319 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6004258 2.3842112 1.8849962 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6665443609 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= 9.13D-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\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999700 -0.021967 -0.006963 -0.008252 Ang= -2.81 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=4723257. 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) = -231.687807404 A.U. after 11 cycles NFock= 11 Conv=0.92D-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 -0.001437920 -0.004327960 -0.003204625 2 1 0.000146569 0.000953083 -0.000137299 3 1 -0.003039126 0.000980335 -0.003685952 4 6 -0.000208761 0.001219764 0.007767053 5 1 0.001427005 0.003100238 0.001413444 6 6 -0.001245500 -0.000556493 -0.001979187 7 1 -0.000531412 0.000242216 -0.000276907 8 1 -0.000195890 0.000326557 -0.000029781 9 6 0.005906985 -0.000939988 0.002355077 10 1 -0.000428997 0.000985116 0.000530720 11 6 -0.003586584 -0.005567369 -0.002028898 12 1 0.001258669 0.002838374 0.000334759 13 1 0.001467148 -0.001437532 -0.000034255 14 6 -0.000116452 0.000909722 -0.000569495 15 1 0.000507193 0.000487999 0.000073362 16 1 0.000077073 0.000785939 -0.000528017 ------------------------------------------------------------------- Cartesian Forces: Max 0.007767053 RMS 0.002258883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008338021 RMS 0.001767476 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.64D-03 DEPred=-1.75D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 6.60D-01 DXNew= 4.7125D+00 1.9809D+00 Trust test= 9.40D-01 RLast= 6.60D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 -1 0 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.00463 0.00603 0.01348 0.01739 Eigenvalues --- 0.02701 0.02713 0.02869 0.03059 0.03863 Eigenvalues --- 0.04258 0.05352 0.05601 0.08966 0.09731 Eigenvalues --- 0.11992 0.14140 0.14870 0.15800 0.15998 Eigenvalues --- 0.16005 0.16093 0.16254 0.20201 0.20967 Eigenvalues --- 0.22365 0.25597 0.27183 0.31865 0.36504 Eigenvalues --- 0.37164 0.37221 0.37225 0.37229 0.37237 Eigenvalues --- 0.37247 0.37259 0.37615 0.39751 0.54488 Eigenvalues --- 0.59506 0.62516 RFO step: Lambda=-1.27020247D-03 EMin= 1.95668495D-03 Quartic linear search produced a step of 0.37001. Iteration 1 RMS(Cart)= 0.07503788 RMS(Int)= 0.00308956 Iteration 2 RMS(Cart)= 0.00468964 RMS(Int)= 0.00011581 Iteration 3 RMS(Cart)= 0.00001267 RMS(Int)= 0.00011556 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02949 -0.00050 -0.00035 -0.00119 -0.00154 2.02795 R2 2.01524 0.00446 0.00190 0.00971 0.01160 2.02684 R3 2.47633 0.00834 0.00315 0.00950 0.01265 2.48897 R4 2.03262 0.00074 0.00009 0.00196 0.00205 2.03467 R5 2.87638 -0.00401 0.00017 -0.00555 -0.00538 2.87099 R6 2.03023 0.00050 0.00026 0.00090 0.00116 2.03138 R7 2.02845 -0.00019 -0.00005 -0.00049 -0.00054 2.02791 R8 2.48278 0.00271 0.00030 0.00282 0.00312 2.48590 R9 2.03573 -0.00012 0.00014 -0.00026 -0.00011 2.03562 R10 2.85897 -0.00167 -0.00156 -0.00501 -0.00657 2.85241 R11 2.04642 0.00300 0.00218 0.00597 0.00815 2.05457 R12 2.05082 0.00043 0.00012 0.00095 0.00107 2.05189 R13 2.93238 -0.00369 -0.00634 -0.00572 -0.01205 2.92032 R14 2.04816 -0.00003 -0.00052 -0.00103 -0.00155 2.04661 R15 2.05505 0.00024 0.00123 0.00023 0.00145 2.05650 A1 2.03186 -0.00109 -0.00251 -0.00451 -0.00729 2.02457 A2 2.12158 -0.00111 -0.00034 -0.00777 -0.00838 2.11321 A3 2.12890 0.00226 0.00275 0.01402 0.01651 2.14541 A4 2.06285 0.00242 0.00032 0.00925 0.00927 2.07212 A5 2.19953 0.00080 0.00548 0.00725 0.01244 2.21197 A6 2.02080 -0.00322 -0.00546 -0.01639 -0.02214 1.99866 A7 2.03065 -0.00025 -0.00083 -0.00025 -0.00113 2.02952 A8 2.12813 0.00019 0.00067 0.00097 0.00159 2.12972 A9 2.12436 0.00006 0.00016 -0.00054 -0.00043 2.12393 A10 2.08142 0.00139 0.00070 0.00553 0.00615 2.08757 A11 2.18896 -0.00179 0.00434 -0.01290 -0.00864 2.18033 A12 2.01278 0.00039 -0.00494 0.00723 0.00222 2.01500 A13 1.89104 0.00056 0.00256 -0.01174 -0.00918 1.88186 A14 1.91201 -0.00169 0.00226 -0.01855 -0.01660 1.89540 A15 2.01722 0.00006 -0.00220 0.02241 0.02017 2.03739 A16 1.86039 -0.00015 0.00157 -0.00540 -0.00392 1.85647 A17 1.89254 -0.00062 0.00109 -0.01058 -0.00937 1.88317 A18 1.88448 0.00183 -0.00494 0.02185 0.01694 1.90143 A19 1.98507 -0.00406 -0.00479 -0.00785 -0.01266 1.97241 A20 1.91814 0.00188 0.00017 0.01087 0.01091 1.92905 A21 1.88727 0.00142 0.00568 -0.00031 0.00538 1.89265 A22 1.93286 0.00048 -0.00351 -0.00251 -0.00603 1.92683 A23 1.86726 0.00122 0.00199 0.00393 0.00598 1.87324 A24 1.86834 -0.00078 0.00124 -0.00422 -0.00301 1.86533 D1 -0.00654 -0.00028 -0.00211 0.01527 0.01328 0.00674 D2 3.13754 -0.00120 0.01660 -0.03931 -0.02283 3.11472 D3 3.08931 0.00139 -0.00507 0.06212 0.05717 -3.13670 D4 -0.04978 0.00047 0.01364 0.00754 0.02107 -0.02872 D5 -1.71177 -0.00029 -0.04333 -0.08797 -0.13129 -1.84306 D6 2.54832 0.00050 -0.04779 -0.06497 -0.11300 2.43532 D7 0.41539 -0.00063 -0.04144 -0.09539 -0.13685 0.27855 D8 1.43226 -0.00119 -0.02488 -0.14142 -0.16613 1.26613 D9 -0.59083 -0.00040 -0.02934 -0.11842 -0.14784 -0.73867 D10 -2.72376 -0.00153 -0.02300 -0.14884 -0.17169 -2.89545 D11 -3.12105 -0.00059 0.00704 -0.02922 -0.02218 3.13996 D12 0.02695 -0.00002 -0.00099 -0.00062 -0.00161 0.02534 D13 0.01060 -0.00003 0.00075 -0.00643 -0.00568 0.00492 D14 -3.12459 0.00054 -0.00728 0.02217 0.01489 -3.10970 D15 -2.42274 0.00021 0.01928 0.03116 0.05045 -2.37228 D16 -0.24458 -0.00071 0.01107 0.03055 0.04157 -0.20301 D17 1.78922 0.00020 0.01582 0.03126 0.04712 1.83634 D18 0.72504 0.00076 0.01146 0.05877 0.07025 0.79528 D19 2.90319 -0.00015 0.00325 0.05815 0.06136 2.96455 D20 -1.34619 0.00075 0.00800 0.05887 0.06691 -1.27928 D21 1.08818 -0.00033 0.06874 0.03487 0.10375 1.19193 D22 -1.08206 -0.00014 0.07510 0.02835 0.10351 -0.97855 D23 -3.11235 -0.00017 0.07432 0.03245 0.10687 -3.00548 D24 -3.06864 -0.00005 0.07140 0.02685 0.09831 -2.97033 D25 1.04431 0.00015 0.07777 0.02033 0.09807 1.14237 D26 -0.98599 0.00012 0.07698 0.02443 0.10143 -0.88455 D27 -1.05935 0.00041 0.07124 0.02643 0.09760 -0.96175 D28 3.05360 0.00060 0.07761 0.01991 0.09736 -3.13223 D29 1.02330 0.00058 0.07682 0.02402 0.10072 1.12403 Item Value Threshold Converged? Maximum Force 0.008338 0.000450 NO RMS Force 0.001767 0.000300 NO Maximum Displacement 0.244221 0.001800 NO RMS Displacement 0.075158 0.001200 NO Predicted change in Energy=-8.847923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.123807 -1.206065 -0.818217 2 1 0 -4.488071 -1.871304 -1.370424 3 1 0 -6.081720 -1.000647 -1.254783 4 6 0 -4.732345 -0.685435 0.326544 5 1 0 -3.753845 -0.934382 0.700507 6 6 0 -8.739346 -1.353488 0.506004 7 1 0 -9.003346 -0.948910 -0.454290 8 1 0 -9.285257 -2.221555 0.822286 9 6 0 -7.804725 -0.813059 1.257608 10 1 0 -7.572525 -1.249902 2.214487 11 6 0 -5.509314 0.290232 1.194045 12 1 0 -5.056455 1.271873 1.078393 13 1 0 -5.374280 0.011654 2.234788 14 6 0 -7.020912 0.427341 0.903460 15 1 0 -7.183215 0.696079 -0.133059 16 1 0 -7.393194 1.253535 1.506046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073144 0.000000 3 H 1.072559 1.819652 0.000000 4 C 1.317108 2.084624 2.102561 0.000000 5 H 2.063281 2.388653 3.040814 1.076701 0.000000 6 C 3.853235 4.675731 3.207467 4.066270 5.006865 7 H 3.905047 4.698704 3.029746 4.349778 5.375037 8 H 4.586953 5.286175 4.008426 4.830572 5.680507 9 C 3.413330 4.361953 3.052219 3.212893 4.090808 10 H 3.898132 4.769862 3.784238 3.456815 4.119952 11 C 2.537068 3.505949 2.826795 1.519264 2.196573 12 H 3.121192 4.024839 3.414561 2.121646 2.589818 13 H 3.296424 4.162746 3.701666 2.130589 2.423802 14 C 3.038288 4.107262 2.753042 2.609337 3.545308 15 H 2.885958 3.922541 2.313100 2.850715 3.887649 16 H 4.074548 5.145720 3.797825 3.497277 4.322122 6 7 8 9 10 6 C 0.000000 7 H 1.074962 0.000000 8 H 1.073124 1.824485 0.000000 9 C 1.315481 2.094217 2.089340 0.000000 10 H 2.071501 3.043060 2.411593 1.077202 0.000000 11 C 3.688946 4.057183 4.550277 2.547587 2.769504 12 H 4.558929 4.781103 5.491120 3.454279 3.739073 13 H 4.021937 4.617786 4.719971 2.746287 2.534604 14 C 2.506459 2.769042 3.485757 1.509429 2.199139 15 H 2.651541 2.474279 3.720733 2.144231 3.073984 16 H 3.099803 3.359504 4.015430 2.121765 2.607920 11 12 13 14 15 11 C 0.000000 12 H 1.087233 0.000000 13 H 1.085812 1.739659 0.000000 14 C 1.545369 2.145443 2.157922 0.000000 15 H 2.174364 2.514410 3.057349 1.083020 0.000000 16 H 2.138761 2.375620 2.479788 1.088255 1.743993 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544764 1.333538 -0.203351 2 1 0 -2.209599 2.148625 0.009399 3 1 0 -0.716120 1.558203 -0.846204 4 6 0 -1.751289 0.136837 0.306579 5 1 0 -2.608155 -0.014579 0.940724 6 6 0 2.257871 0.769641 0.060102 7 1 0 2.287047 1.168368 -0.937750 8 1 0 2.936658 1.207277 0.766725 9 6 0 1.442018 -0.205354 0.398124 10 1 0 1.446309 -0.576436 1.409383 11 6 0 -0.916493 -1.109638 0.066620 12 1 0 -1.475917 -1.761615 -0.599749 13 1 0 -0.816160 -1.645327 1.005746 14 6 0 0.487705 -0.899098 -0.543354 15 1 0 0.415757 -0.357416 -1.478414 16 1 0 0.889898 -1.882662 -0.778179 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6206205 2.3708335 1.8702825 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4135312450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.011849 -0.001797 -0.007313 Ang= -1.61 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=4723299. 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) = -231.688633635 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094205 0.001216476 0.001144604 2 1 0.000260773 -0.000130594 -0.000230331 3 1 0.000014580 -0.000741412 0.001213291 4 6 -0.003702964 0.000606258 -0.001391185 5 1 -0.000189254 0.000316736 0.000516147 6 6 -0.000887174 -0.000451223 0.000221848 7 1 0.000237552 -0.000072471 0.000042399 8 1 0.000021481 -0.000302529 -0.000288365 9 6 0.000118191 -0.000268229 -0.000626716 10 1 0.000046457 0.000366912 -0.000225266 11 6 0.001513647 0.000266403 -0.001811614 12 1 0.001342007 0.000203852 0.000917013 13 1 -0.000427088 -0.000205359 0.000558543 14 6 0.001422942 -0.000323687 0.000532266 15 1 -0.000250920 -0.000137196 -0.000530902 16 1 0.000385564 -0.000343938 -0.000041732 ------------------------------------------------------------------- Cartesian Forces: Max 0.003702964 RMS 0.000856717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004111542 RMS 0.000890497 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -8.26D-04 DEPred=-8.85D-04 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 4.98D-01 DXNew= 4.7125D+00 1.4925D+00 Trust test= 9.34D-01 RLast= 4.98D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 -1 0 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.00452 0.00600 0.01358 0.01771 Eigenvalues --- 0.02700 0.02712 0.02916 0.03356 0.03835 Eigenvalues --- 0.04252 0.05374 0.05550 0.09103 0.09779 Eigenvalues --- 0.12078 0.14023 0.14820 0.15893 0.15971 Eigenvalues --- 0.16016 0.16100 0.16170 0.20119 0.22131 Eigenvalues --- 0.22931 0.25154 0.27295 0.32452 0.36012 Eigenvalues --- 0.37119 0.37214 0.37223 0.37229 0.37235 Eigenvalues --- 0.37242 0.37270 0.37614 0.39944 0.53268 Eigenvalues --- 0.57748 0.66374 RFO step: Lambda=-4.52701750D-04 EMin= 1.84931496D-03 Quartic linear search produced a step of 0.07391. Iteration 1 RMS(Cart)= 0.05347492 RMS(Int)= 0.00165626 Iteration 2 RMS(Cart)= 0.00251635 RMS(Int)= 0.00001568 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00001558 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02795 0.00035 -0.00011 0.00077 0.00066 2.02860 R2 2.02684 -0.00065 0.00086 0.00116 0.00202 2.02886 R3 2.48897 -0.00210 0.00093 -0.00133 -0.00040 2.48858 R4 2.03467 -0.00007 0.00015 0.00057 0.00072 2.03539 R5 2.87099 -0.00333 -0.00040 -0.01108 -0.01148 2.85952 R6 2.03138 -0.00012 0.00009 0.00024 0.00033 2.03171 R7 2.02791 0.00015 -0.00004 0.00035 0.00031 2.02822 R8 2.48590 0.00080 0.00023 0.00142 0.00165 2.48755 R9 2.03562 -0.00034 -0.00001 -0.00121 -0.00122 2.03440 R10 2.85241 0.00063 -0.00049 0.00016 -0.00033 2.85208 R11 2.05457 0.00065 0.00060 0.00475 0.00535 2.05992 R12 2.05189 0.00053 0.00008 0.00210 0.00217 2.05406 R13 2.92032 -0.00103 -0.00089 -0.00005 -0.00094 2.91939 R14 2.04661 0.00051 -0.00011 0.00137 0.00126 2.04787 R15 2.05650 -0.00042 0.00011 -0.00035 -0.00025 2.05626 A1 2.02457 0.00034 -0.00054 -0.00037 -0.00096 2.02361 A2 2.11321 0.00032 -0.00062 -0.00057 -0.00123 2.11197 A3 2.14541 -0.00066 0.00122 0.00092 0.00209 2.14750 A4 2.07212 0.00076 0.00068 0.00333 0.00399 2.07611 A5 2.21197 -0.00019 0.00092 0.01449 0.01538 2.22735 A6 1.99866 -0.00056 -0.00164 -0.01750 -0.01916 1.97950 A7 2.02952 -0.00008 -0.00008 -0.00157 -0.00167 2.02785 A8 2.12972 -0.00031 0.00012 -0.00085 -0.00075 2.12897 A9 2.12393 0.00039 -0.00003 0.00249 0.00244 2.12637 A10 2.08757 -0.00014 0.00045 0.00136 0.00181 2.08938 A11 2.18033 0.00081 -0.00064 0.00740 0.00675 2.18708 A12 2.01500 -0.00067 0.00016 -0.00876 -0.00861 2.00639 A13 1.88186 0.00107 -0.00068 -0.00201 -0.00272 1.87914 A14 1.89540 0.00126 -0.00123 0.00122 -0.00003 1.89537 A15 2.03739 -0.00411 0.00149 0.00022 0.00170 2.03909 A16 1.85647 -0.00081 -0.00029 -0.00761 -0.00790 1.84857 A17 1.88317 0.00192 -0.00069 0.01189 0.01120 1.89436 A18 1.90143 0.00090 0.00125 -0.00449 -0.00322 1.89820 A19 1.97241 -0.00032 -0.00094 0.00710 0.00616 1.97857 A20 1.92905 -0.00033 0.00081 -0.00595 -0.00514 1.92391 A21 1.89265 0.00044 0.00040 0.00282 0.00322 1.89586 A22 1.92683 0.00023 -0.00045 -0.00014 -0.00058 1.92625 A23 1.87324 -0.00006 0.00044 -0.00318 -0.00275 1.87049 A24 1.86533 0.00008 -0.00022 -0.00091 -0.00113 1.86420 D1 0.00674 -0.00023 0.00098 -0.00820 -0.00724 -0.00050 D2 3.11472 0.00004 -0.00169 0.00366 0.00199 3.11671 D3 -3.13670 -0.00112 0.00423 -0.02511 -0.02090 3.12559 D4 -0.02872 -0.00086 0.00156 -0.01325 -0.01167 -0.04039 D5 -1.84306 -0.00079 -0.00970 -0.10531 -0.11498 -1.95804 D6 2.43532 -0.00104 -0.00835 -0.09597 -0.10432 2.33100 D7 0.27855 -0.00025 -0.01011 -0.09112 -0.10123 0.17732 D8 1.26613 -0.00051 -0.01228 -0.09356 -0.10584 1.16030 D9 -0.73867 -0.00076 -0.01093 -0.08422 -0.09518 -0.83384 D10 -2.89545 0.00003 -0.01269 -0.07938 -0.09208 -2.98752 D11 3.13996 0.00021 -0.00164 0.00248 0.00083 3.14079 D12 0.02534 0.00011 -0.00012 0.00311 0.00299 0.02833 D13 0.00492 -0.00022 -0.00042 -0.00876 -0.00919 -0.00427 D14 -3.10970 -0.00032 0.00110 -0.00813 -0.00703 -3.11673 D15 -2.37228 0.00022 0.00373 0.04868 0.05242 -2.31986 D16 -0.20301 0.00002 0.00307 0.04919 0.05226 -0.15076 D17 1.83634 0.00020 0.00348 0.04640 0.04988 1.88622 D18 0.79528 0.00011 0.00519 0.04916 0.05436 0.84964 D19 2.96455 -0.00008 0.00454 0.04967 0.05420 3.01875 D20 -1.27928 0.00009 0.00495 0.04688 0.05182 -1.22747 D21 1.19193 -0.00067 0.00767 0.01647 0.02414 1.21607 D22 -0.97855 -0.00018 0.00765 0.01914 0.02679 -0.95176 D23 -3.00548 -0.00036 0.00790 0.02211 0.03000 -2.97548 D24 -2.97033 -0.00058 0.00727 0.02337 0.03065 -2.93968 D25 1.14237 -0.00008 0.00725 0.02604 0.03330 1.17568 D26 -0.88455 -0.00026 0.00750 0.02900 0.03651 -0.84804 D27 -0.96175 -0.00005 0.00721 0.01839 0.02560 -0.93616 D28 -3.13223 0.00044 0.00720 0.02106 0.02825 -3.10399 D29 1.12403 0.00027 0.00744 0.02403 0.03146 1.15548 Item Value Threshold Converged? Maximum Force 0.004112 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.202569 0.001800 NO RMS Displacement 0.053122 0.001200 NO Predicted change in Energy=-2.491306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.149673 -1.231863 -0.808277 2 1 0 -4.501187 -1.870201 -1.377814 3 1 0 -6.143910 -1.107842 -1.194002 4 6 0 -4.733900 -0.659782 0.302612 5 1 0 -3.726329 -0.841441 0.637141 6 6 0 -8.722403 -1.354046 0.482319 7 1 0 -8.948253 -0.969962 -0.496144 8 1 0 -9.276037 -2.220336 0.790499 9 6 0 -7.816185 -0.797134 1.257825 10 1 0 -7.619732 -1.211732 2.231728 11 6 0 -5.504745 0.283471 1.200287 12 1 0 -5.037395 1.265559 1.127298 13 1 0 -5.372428 -0.033689 2.231495 14 6 0 -7.015806 0.436331 0.917514 15 1 0 -7.179589 0.715845 -0.116614 16 1 0 -7.374785 1.262789 1.527527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073491 0.000000 3 H 1.073626 1.820307 0.000000 4 C 1.316897 2.084011 2.104458 0.000000 5 H 2.065810 2.391400 3.044463 1.077083 0.000000 6 C 3.800653 4.641678 3.085335 4.052463 5.024687 7 H 3.820370 4.622139 2.893157 4.300581 5.345030 8 H 4.534319 5.255794 3.871190 4.827461 5.720501 9 C 3.401184 4.368899 2.984040 3.229827 4.136923 10 H 3.917043 4.815361 3.731550 3.514849 4.223554 11 C 2.540993 3.506000 2.841990 1.513192 2.178376 12 H 3.161673 4.049210 3.499407 2.116402 2.529545 13 H 3.274973 4.142336 3.671923 2.126099 2.429828 14 C 3.040341 4.112412 2.757385 2.605123 3.540052 15 H 2.896984 3.930915 2.357801 2.837163 3.862420 16 H 4.078038 5.149195 3.813354 3.488693 4.304859 6 7 8 9 10 6 C 0.000000 7 H 1.075136 0.000000 8 H 1.073287 1.823822 0.000000 9 C 1.316355 2.094721 2.091666 0.000000 10 H 2.072816 3.043798 2.416148 1.076556 0.000000 11 C 3.681068 4.038159 4.545286 2.552210 2.787952 12 H 4.567013 4.788312 5.498272 3.463151 3.745024 13 H 4.003160 4.593816 4.700645 2.739129 2.537353 14 C 2.511437 2.776768 3.490367 1.509256 2.192715 15 H 2.650178 2.472683 3.720096 2.140898 3.069852 16 H 3.123517 3.399445 4.036104 2.123878 2.584406 11 12 13 14 15 11 C 0.000000 12 H 1.090064 0.000000 13 H 1.086962 1.737684 0.000000 14 C 1.544874 2.155398 2.155959 0.000000 15 H 2.174001 2.537420 3.056346 1.083685 0.000000 16 H 2.136165 2.371410 2.487140 1.088125 1.743689 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509257 1.354053 -0.181921 2 1 0 -2.188893 2.164256 0.002597 3 1 0 -0.625583 1.600033 -0.739852 4 6 0 -1.757320 0.143462 0.273222 5 1 0 -2.658175 -0.026556 0.838608 6 6 0 2.239621 0.774692 0.053061 7 1 0 2.232926 1.198534 -0.934983 8 1 0 2.925594 1.213674 0.752118 9 6 0 1.449542 -0.223159 0.389009 10 1 0 1.487081 -0.620129 1.388998 11 6 0 -0.925137 -1.105188 0.078046 12 1 0 -1.492952 -1.785244 -0.557052 13 1 0 -0.823599 -1.607434 1.036652 14 6 0 0.480047 -0.917737 -0.535920 15 1 0 0.412398 -0.384542 -1.476931 16 1 0 0.866226 -1.909331 -0.763129 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5819546 2.4017142 1.8717373 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5687752100 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= 9.12D-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\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000093 0.000082 0.002871 Ang= -0.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723347. 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) = -231.688882375 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001235131 0.000786120 0.000980338 2 1 0.000173987 -0.000010497 0.000017166 3 1 0.001309554 0.000133103 0.001376239 4 6 -0.000771842 -0.000743107 -0.000565350 5 1 0.000359086 -0.000317226 -0.001025411 6 6 0.000443756 0.000122411 0.000018184 7 1 0.000064498 0.000174760 0.000240041 8 1 0.000067358 0.000072946 0.000136324 9 6 0.000218641 -0.000347449 0.000485745 10 1 -0.000164937 -0.000663502 0.000127273 11 6 -0.000096092 0.001414006 0.000018004 12 1 -0.000790119 -0.001106543 0.000164064 13 1 -0.000170751 -0.000481650 0.000227476 14 6 0.000617070 0.001590198 -0.001935850 15 1 0.000360638 0.000099424 -0.000414698 16 1 -0.000385717 -0.000722993 0.000150456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001935850 RMS 0.000686055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002608012 RMS 0.000799404 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -2.49D-04 DEPred=-2.49D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 4.7125D+00 8.9830D-01 Trust test= 9.98D-01 RLast= 2.99D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 -1 0 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00161 0.00462 0.00597 0.01368 0.01787 Eigenvalues --- 0.02694 0.02723 0.02837 0.03273 0.03747 Eigenvalues --- 0.04247 0.05396 0.05599 0.09157 0.09802 Eigenvalues --- 0.13318 0.14726 0.15561 0.15863 0.15983 Eigenvalues --- 0.16027 0.16115 0.17376 0.20519 0.22301 Eigenvalues --- 0.22730 0.25228 0.27242 0.32141 0.36426 Eigenvalues --- 0.36992 0.37212 0.37224 0.37230 0.37233 Eigenvalues --- 0.37250 0.37365 0.37667 0.39814 0.50100 Eigenvalues --- 0.57564 0.64250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-7.14634947D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06292 -0.06292 Iteration 1 RMS(Cart)= 0.03222255 RMS(Int)= 0.00075327 Iteration 2 RMS(Cart)= 0.00105859 RMS(Int)= 0.00000460 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02860 0.00010 0.00004 0.00048 0.00052 2.02913 R2 2.02886 -0.00169 0.00013 -0.00298 -0.00286 2.02600 R3 2.48858 -0.00248 -0.00003 -0.00260 -0.00262 2.48595 R4 2.03539 0.00007 0.00005 0.00051 0.00055 2.03594 R5 2.85952 -0.00045 -0.00072 0.00202 0.00130 2.86082 R6 2.03171 -0.00017 0.00002 -0.00028 -0.00026 2.03145 R7 2.02822 -0.00005 0.00002 -0.00006 -0.00004 2.02818 R8 2.48755 -0.00079 0.00010 0.00020 0.00031 2.48786 R9 2.03440 0.00034 -0.00008 0.00027 0.00019 2.03459 R10 2.85208 0.00042 -0.00002 0.00273 0.00271 2.85479 R11 2.05992 -0.00135 0.00034 -0.00205 -0.00172 2.05821 R12 2.05406 0.00034 0.00014 0.00149 0.00163 2.05569 R13 2.91939 -0.00094 -0.00006 0.00091 0.00085 2.92024 R14 2.04787 0.00037 0.00008 0.00108 0.00116 2.04903 R15 2.05626 -0.00034 -0.00002 -0.00087 -0.00088 2.05538 A1 2.02361 0.00066 -0.00006 0.00396 0.00388 2.02750 A2 2.11197 0.00039 -0.00008 0.00208 0.00199 2.11396 A3 2.14750 -0.00105 0.00013 -0.00617 -0.00605 2.14145 A4 2.07611 0.00012 0.00025 -0.00035 -0.00010 2.07601 A5 2.22735 -0.00237 0.00097 -0.00665 -0.00568 2.22167 A6 1.97950 0.00225 -0.00121 0.00688 0.00567 1.98517 A7 2.02785 0.00024 -0.00011 0.00102 0.00092 2.02876 A8 2.12897 -0.00017 -0.00005 -0.00110 -0.00115 2.12782 A9 2.12637 -0.00007 0.00015 0.00008 0.00024 2.12660 A10 2.08938 -0.00028 0.00011 -0.00250 -0.00238 2.08700 A11 2.18708 -0.00059 0.00042 -0.00306 -0.00264 2.18444 A12 2.00639 0.00087 -0.00054 0.00552 0.00498 2.01137 A13 1.87914 0.00123 -0.00017 0.00085 0.00067 1.87981 A14 1.89537 0.00053 0.00000 -0.00237 -0.00237 1.89300 A15 2.03909 -0.00261 0.00011 -0.00090 -0.00079 2.03829 A16 1.84857 -0.00017 -0.00050 -0.00040 -0.00090 1.84767 A17 1.89436 0.00027 0.00070 0.00023 0.00093 1.89529 A18 1.89820 0.00095 -0.00020 0.00260 0.00240 1.90060 A19 1.97857 -0.00172 0.00039 -0.00105 -0.00067 1.97790 A20 1.92391 0.00080 -0.00032 0.00338 0.00306 1.92697 A21 1.89586 0.00001 0.00020 -0.00572 -0.00552 1.89034 A22 1.92625 0.00020 -0.00004 -0.00024 -0.00028 1.92598 A23 1.87049 0.00084 -0.00017 0.00073 0.00055 1.87103 A24 1.86420 -0.00006 -0.00007 0.00294 0.00287 1.86707 D1 -0.00050 -0.00005 -0.00046 0.00275 0.00229 0.00179 D2 3.11671 -0.00001 0.00013 -0.00346 -0.00333 3.11338 D3 3.12559 -0.00021 -0.00132 -0.00697 -0.00829 3.11729 D4 -0.04039 -0.00017 -0.00073 -0.01319 -0.01391 -0.05431 D5 -1.95804 0.00002 -0.00724 -0.06119 -0.06842 -2.02646 D6 2.33100 -0.00067 -0.00656 -0.05997 -0.06653 2.26448 D7 0.17732 -0.00046 -0.00637 -0.06084 -0.06720 0.11012 D8 1.16030 0.00004 -0.00666 -0.06718 -0.07385 1.08645 D9 -0.83384 -0.00065 -0.00599 -0.06597 -0.07196 -0.90580 D10 -2.98752 -0.00045 -0.00579 -0.06684 -0.07263 -3.06016 D11 3.14079 -0.00009 0.00005 -0.00318 -0.00312 3.13767 D12 0.02833 -0.00017 0.00019 -0.00185 -0.00166 0.02667 D13 -0.00427 0.00009 -0.00058 -0.00026 -0.00084 -0.00511 D14 -3.11673 0.00000 -0.00044 0.00107 0.00062 -3.11610 D15 -2.31986 0.00006 0.00330 0.00309 0.00639 -2.31347 D16 -0.15076 -0.00033 0.00329 0.00461 0.00790 -0.14285 D17 1.88622 0.00006 0.00314 0.00673 0.00986 1.89608 D18 0.84964 -0.00001 0.00342 0.00448 0.00790 0.85755 D19 3.01875 -0.00039 0.00341 0.00600 0.00942 3.02816 D20 -1.22747 0.00000 0.00326 0.00812 0.01137 -1.21609 D21 1.21607 -0.00013 0.00152 0.02882 0.03034 1.24641 D22 -0.95176 -0.00007 0.00169 0.02533 0.02701 -0.92475 D23 -2.97548 -0.00058 0.00189 0.02155 0.02343 -2.95204 D24 -2.93968 -0.00014 0.00193 0.02949 0.03142 -2.90826 D25 1.17568 -0.00007 0.00210 0.02599 0.02809 1.20377 D26 -0.84804 -0.00058 0.00230 0.02221 0.02451 -0.82353 D27 -0.93616 0.00030 0.00161 0.03050 0.03211 -0.90404 D28 -3.10399 0.00036 0.00178 0.02701 0.02879 -3.07520 D29 1.15548 -0.00015 0.00198 0.02323 0.02521 1.18069 Item Value Threshold Converged? Maximum Force 0.002608 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.115210 0.001800 NO RMS Displacement 0.032155 0.001200 NO Predicted change in Energy=-9.620451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.158759 -1.241953 -0.795971 2 1 0 -4.509348 -1.859622 -1.387349 3 1 0 -6.173539 -1.164256 -1.133036 4 6 0 -4.723991 -0.645375 0.292897 5 1 0 -3.697045 -0.782925 0.588191 6 6 0 -8.719866 -1.350283 0.473476 7 1 0 -8.931600 -0.970769 -0.509764 8 1 0 -9.281997 -2.211294 0.780991 9 6 0 -7.820862 -0.791711 1.256426 10 1 0 -7.641524 -1.200913 2.236009 11 6 0 -5.502611 0.277009 1.206566 12 1 0 -5.034369 1.259395 1.162676 13 1 0 -5.377286 -0.066632 2.231049 14 6 0 -7.011419 0.436816 0.913332 15 1 0 -7.166748 0.714602 -0.123206 16 1 0 -7.371395 1.263877 1.521107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073767 0.000000 3 H 1.072114 1.821466 0.000000 4 C 1.315509 2.084153 2.098502 0.000000 5 H 2.064757 2.392044 3.039911 1.077375 0.000000 6 C 3.782158 4.631475 3.016499 4.061591 5.056064 7 H 3.793387 4.595273 2.834221 4.295826 5.351762 8 H 4.519682 5.253908 3.797670 4.844147 5.767937 9 C 3.391438 4.369910 2.926088 3.246601 4.177617 10 H 3.919020 4.834579 3.675158 3.549128 4.295222 11 C 2.536856 3.504306 2.828626 1.513880 2.183098 12 H 3.179389 4.062824 3.527334 2.116837 2.507895 13 H 3.254533 4.130488 3.627101 2.125599 2.456678 14 C 3.028587 4.102088 2.730036 2.605457 3.546626 15 H 2.883183 3.909791 2.352941 2.826613 3.845453 16 H 4.067407 5.138743 3.791459 3.487476 4.308199 6 7 8 9 10 6 C 0.000000 7 H 1.074999 0.000000 8 H 1.073265 1.824207 0.000000 9 C 1.316518 2.094093 2.091930 0.000000 10 H 2.071631 3.042455 2.414353 1.076658 0.000000 11 C 3.679161 4.032456 4.544945 2.553221 2.796239 12 H 4.568184 4.791565 5.498519 3.461267 3.741980 13 H 3.988692 4.578501 4.684977 2.728864 2.532467 14 C 2.511173 2.773733 3.490778 1.510692 2.197422 15 H 2.651784 2.470750 3.721924 2.144814 3.075794 16 H 3.122457 3.398870 4.034227 2.120736 2.580552 11 12 13 14 15 11 C 0.000000 12 H 1.089155 0.000000 13 H 1.087824 1.737055 0.000000 14 C 1.545323 2.155814 2.158756 0.000000 15 H 2.174657 2.548986 3.058598 1.084299 0.000000 16 H 2.136632 2.364357 2.500149 1.087659 1.745665 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490479 1.359590 -0.169289 2 1 0 -2.174193 2.173004 -0.014789 3 1 0 -0.571048 1.602340 -0.664411 4 6 0 -1.769332 0.146692 0.256955 5 1 0 -2.702496 -0.024966 0.767323 6 6 0 2.238905 0.769064 0.049091 7 1 0 2.221120 1.198858 -0.936092 8 1 0 2.933308 1.202323 0.743344 9 6 0 1.452567 -0.231561 0.386199 10 1 0 1.504306 -0.635648 1.382808 11 6 0 -0.929245 -1.101135 0.086618 12 1 0 -1.494321 -1.799339 -0.529385 13 1 0 -0.822888 -1.579989 1.057570 14 6 0 0.472680 -0.917078 -0.536882 15 1 0 0.400012 -0.381022 -1.476599 16 1 0 0.855617 -1.908997 -0.765920 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6057124 2.4057780 1.8714463 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6719348602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000368 0.000126 0.002075 Ang= -0.24 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=4723319. 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) = -231.688999526 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001166128 -0.000863615 0.000274997 2 1 -0.000053164 0.000067361 0.000134415 3 1 0.000796236 0.000309815 0.000125548 4 6 -0.000252568 0.000981364 -0.000089799 5 1 -0.000060312 -0.000027895 -0.000448434 6 6 0.000322975 0.000222668 0.000231565 7 1 -0.000021056 0.000061243 0.000079711 8 1 0.000031431 0.000060734 0.000091432 9 6 -0.000075982 -0.000299334 -0.000645925 10 1 0.000334367 -0.000206669 0.000046982 11 6 0.000510861 0.000231161 0.000865558 12 1 -0.000579860 -0.000720864 -0.000212694 13 1 -0.000500555 -0.000060336 0.000018775 14 6 0.000694559 0.000562199 -0.000702499 15 1 0.000274785 -0.000153455 0.000187771 16 1 -0.000255589 -0.000164378 0.000042597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166128 RMS 0.000428978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001885815 RMS 0.000445200 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -1.17D-04 DEPred=-9.62D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 4.7125D+00 5.8196D-01 Trust test= 1.22D+00 RLast= 1.94D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 -1 0 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00153 0.00433 0.00592 0.01371 0.01854 Eigenvalues --- 0.02696 0.02725 0.02977 0.03592 0.03668 Eigenvalues --- 0.04215 0.05382 0.05622 0.09186 0.10030 Eigenvalues --- 0.13321 0.14706 0.15746 0.15918 0.15980 Eigenvalues --- 0.16016 0.16158 0.16724 0.20496 0.22226 Eigenvalues --- 0.22433 0.25297 0.27229 0.31757 0.36531 Eigenvalues --- 0.36680 0.37222 0.37229 0.37231 0.37246 Eigenvalues --- 0.37332 0.37397 0.37694 0.39309 0.43810 Eigenvalues --- 0.56010 0.64841 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-2.73802920D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26112 -0.15907 -0.10205 Iteration 1 RMS(Cart)= 0.03620168 RMS(Int)= 0.00071732 Iteration 2 RMS(Cart)= 0.00109593 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02913 -0.00014 0.00020 -0.00019 0.00001 2.02914 R2 2.02600 -0.00077 -0.00054 -0.00275 -0.00329 2.02271 R3 2.48595 -0.00008 -0.00073 -0.00031 -0.00104 2.48491 R4 2.03594 -0.00018 0.00022 -0.00030 -0.00008 2.03587 R5 2.86082 -0.00066 -0.00083 0.00020 -0.00063 2.86019 R6 2.03145 -0.00005 -0.00003 -0.00008 -0.00011 2.03134 R7 2.02818 -0.00004 0.00002 -0.00007 -0.00005 2.02813 R8 2.48786 -0.00061 0.00025 -0.00041 -0.00016 2.48770 R9 2.03459 0.00018 -0.00007 -0.00007 -0.00014 2.03445 R10 2.85479 -0.00023 0.00068 0.00056 0.00123 2.85603 R11 2.05821 -0.00089 0.00010 -0.00171 -0.00162 2.05659 R12 2.05569 -0.00002 0.00065 0.00047 0.00111 2.05680 R13 2.92024 -0.00114 0.00013 -0.00044 -0.00032 2.91992 R14 2.04903 -0.00026 0.00043 -0.00044 0.00000 2.04902 R15 2.05538 -0.00002 -0.00026 -0.00023 -0.00049 2.05489 A1 2.02750 0.00011 0.00092 0.00143 0.00233 2.02983 A2 2.11396 0.00000 0.00039 -0.00020 0.00018 2.11415 A3 2.14145 -0.00011 -0.00137 -0.00103 -0.00241 2.13904 A4 2.07601 0.00000 0.00038 -0.00203 -0.00166 2.07434 A5 2.22167 -0.00073 0.00009 0.00215 0.00222 2.22389 A6 1.98517 0.00073 -0.00048 0.00013 -0.00036 1.98481 A7 2.02876 0.00009 0.00007 0.00046 0.00052 2.02929 A8 2.12782 0.00001 -0.00038 -0.00003 -0.00040 2.12741 A9 2.12660 -0.00010 0.00031 -0.00043 -0.00012 2.12648 A10 2.08700 0.00004 -0.00044 -0.00017 -0.00060 2.08640 A11 2.18444 0.00010 0.00000 0.00066 0.00066 2.18511 A12 2.01137 -0.00014 0.00042 -0.00050 -0.00008 2.01130 A13 1.87981 0.00081 -0.00010 0.00041 0.00030 1.88012 A14 1.89300 0.00070 -0.00062 0.00178 0.00115 1.89416 A15 2.03829 -0.00189 -0.00003 0.00045 0.00042 2.03871 A16 1.84767 -0.00002 -0.00104 0.00144 0.00040 1.84807 A17 1.89529 0.00021 0.00139 -0.00074 0.00065 1.89594 A18 1.90060 0.00034 0.00030 -0.00318 -0.00288 1.89773 A19 1.97790 -0.00118 0.00045 0.00197 0.00243 1.98033 A20 1.92697 0.00033 0.00027 -0.00020 0.00008 1.92705 A21 1.89034 0.00029 -0.00111 -0.00292 -0.00403 1.88631 A22 1.92598 0.00026 -0.00013 -0.00264 -0.00277 1.92321 A23 1.87103 0.00044 -0.00014 0.00173 0.00159 1.87262 A24 1.86707 -0.00008 0.00063 0.00214 0.00277 1.86984 D1 0.00179 -0.00009 -0.00014 -0.00422 -0.00437 -0.00258 D2 3.11338 0.00015 -0.00067 0.00683 0.00616 3.11954 D3 3.11729 0.00019 -0.00430 0.00567 0.00137 3.11866 D4 -0.05431 0.00044 -0.00482 0.01672 0.01189 -0.04241 D5 -2.02646 0.00005 -0.02960 -0.03868 -0.06827 -2.09473 D6 2.26448 -0.00068 -0.02802 -0.04145 -0.06947 2.19500 D7 0.11012 -0.00034 -0.02788 -0.03900 -0.06688 0.04324 D8 1.08645 0.00028 -0.03008 -0.02814 -0.05823 1.02822 D9 -0.90580 -0.00046 -0.02850 -0.03092 -0.05942 -0.96523 D10 -3.06016 -0.00011 -0.02836 -0.02847 -0.05683 -3.11699 D11 3.13767 -0.00004 -0.00073 -0.00173 -0.00246 3.13520 D12 0.02667 -0.00010 -0.00013 -0.00172 -0.00185 0.02482 D13 -0.00511 0.00007 -0.00116 0.00100 -0.00016 -0.00527 D14 -3.11610 0.00001 -0.00055 0.00101 0.00045 -3.11565 D15 -2.31347 -0.00004 0.00702 -0.02165 -0.01463 -2.32810 D16 -0.14285 -0.00032 0.00740 -0.02381 -0.01641 -0.15926 D17 1.89608 -0.00007 0.00767 -0.02305 -0.01539 1.88069 D18 0.85755 -0.00010 0.00761 -0.02164 -0.01403 0.84351 D19 3.02816 -0.00038 0.00799 -0.02381 -0.01582 3.01235 D20 -1.21609 -0.00012 0.00826 -0.02305 -0.01479 -1.23088 D21 1.24641 -0.00024 0.01039 -0.01637 -0.00599 1.24042 D22 -0.92475 0.00000 0.00979 -0.01554 -0.00575 -0.93050 D23 -2.95204 -0.00028 0.00918 -0.01766 -0.00848 -2.96052 D24 -2.90826 -0.00034 0.01133 -0.01610 -0.00477 -2.91303 D25 1.20377 -0.00010 0.01073 -0.01526 -0.00452 1.19924 D26 -0.82353 -0.00038 0.01013 -0.01738 -0.00726 -0.83078 D27 -0.90404 -0.00007 0.01100 -0.01647 -0.00547 -0.90951 D28 -3.07520 0.00017 0.01040 -0.01563 -0.00523 -3.08043 D29 1.18069 -0.00012 0.00979 -0.01775 -0.00796 1.17273 Item Value Threshold Converged? Maximum Force 0.001886 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.140086 0.001800 NO RMS Displacement 0.036171 0.001200 NO Predicted change in Energy=-6.081026D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.167230 -1.271030 -0.771395 2 1 0 -4.514978 -1.878339 -1.370336 3 1 0 -6.193912 -1.238386 -1.072316 4 6 0 -4.718202 -0.627181 0.283571 5 1 0 -3.676955 -0.718996 0.544385 6 6 0 -8.724066 -1.337439 0.457338 7 1 0 -8.948928 -0.933812 -0.513238 8 1 0 -9.282707 -2.205161 0.751997 9 6 0 -7.815209 -0.797277 1.241688 10 1 0 -7.624528 -1.229302 2.209174 11 6 0 -5.499254 0.282787 1.207013 12 1 0 -5.034952 1.266498 1.173360 13 1 0 -5.373850 -0.071068 2.228631 14 6 0 -7.009026 0.439421 0.917943 15 1 0 -7.163995 0.732318 -0.114479 16 1 0 -7.374563 1.252932 1.540057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073772 0.000000 3 H 1.070372 1.821311 0.000000 4 C 1.314960 2.083772 2.095166 0.000000 5 H 2.063235 2.390087 3.036208 1.077334 0.000000 6 C 3.763679 4.620539 2.958264 4.072052 5.085605 7 H 3.805471 4.613747 2.827622 4.316013 5.381302 8 H 4.486700 5.228991 3.715296 4.852231 5.803124 9 C 3.359872 4.345445 2.859685 3.246286 4.197321 10 H 3.863140 4.785754 3.579793 3.537969 4.314541 11 C 2.537457 3.504568 2.826987 1.513549 2.182526 12 H 3.199784 4.078083 3.558187 2.116147 2.486353 13 H 3.237708 4.117821 3.596023 2.126592 2.477084 14 C 3.028485 4.102256 2.727742 2.605368 3.547418 15 H 2.903793 3.925557 2.396286 2.826409 3.834040 16 H 4.072532 5.143196 3.798038 3.488529 4.307222 6 7 8 9 10 6 C 0.000000 7 H 1.074939 0.000000 8 H 1.073241 1.824433 0.000000 9 C 1.316435 2.093735 2.091766 0.000000 10 H 2.071137 3.041854 2.413549 1.076584 0.000000 11 C 3.685994 4.042230 4.550982 2.555658 2.794196 12 H 4.571951 4.796372 5.502125 3.463187 3.742704 13 H 3.995638 4.587303 4.691904 2.731605 2.531292 14 C 2.512120 2.774395 3.491558 1.511345 2.197898 15 H 2.654183 2.474062 3.724044 2.145444 3.075615 16 H 3.115038 3.387698 4.027463 2.118148 2.582961 11 12 13 14 15 11 C 0.000000 12 H 1.088299 0.000000 13 H 1.088413 1.737104 0.000000 14 C 1.545156 2.155519 2.156920 0.000000 15 H 2.172506 2.544936 3.056176 1.084296 0.000000 16 H 2.137494 2.368212 2.495989 1.087402 1.747245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461611 1.373765 -0.157563 2 1 0 -2.144606 2.192206 -0.028492 3 1 0 -0.514514 1.611081 -0.596179 4 6 0 -1.777997 0.157019 0.227859 5 1 0 -2.740440 -0.010684 0.681982 6 6 0 2.245555 0.752756 0.033605 7 1 0 2.249784 1.145644 -0.966953 8 1 0 2.934431 1.201912 0.723210 9 6 0 1.441425 -0.225518 0.393267 10 1 0 1.473011 -0.594078 1.404306 11 6 0 -0.941965 -1.097342 0.091999 12 1 0 -1.503667 -1.805858 -0.513716 13 1 0 -0.844861 -1.556308 1.074121 14 6 0 0.467109 -0.932783 -0.520324 15 1 0 0.403275 -0.420949 -1.474079 16 1 0 0.852495 -1.930349 -0.717257 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6137980 2.4158779 1.8709101 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7833427374 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= 9.01D-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\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.004714 0.001676 0.004075 Ang= 0.74 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=4723305. 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) = -231.689071285 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000596695 -0.000373019 -0.000331971 2 1 -0.000062264 0.000024072 0.000184391 3 1 -0.000312565 0.000059106 -0.000329563 4 6 0.000414139 0.000648544 0.000868148 5 1 0.000002634 0.000044520 -0.000205225 6 6 0.000046055 0.000387768 0.000197217 7 1 0.000011029 -0.000015509 -0.000060975 8 1 -0.000013756 0.000075123 0.000095008 9 6 0.000337290 -0.000346888 -0.000441657 10 1 0.000398900 -0.000224085 0.000113446 11 6 -0.000056728 -0.000228585 0.001319317 12 1 -0.000566900 -0.000253536 -0.000251633 13 1 -0.000039016 -0.000045864 -0.000238162 14 6 0.000403947 0.000095797 -0.001011533 15 1 0.000042841 -0.000115171 0.000140882 16 1 -0.000008910 0.000267728 -0.000047690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319317 RMS 0.000374031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001527753 RMS 0.000397245 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -7.18D-05 DEPred=-6.08D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 4.7125D+00 4.8517D-01 Trust test= 1.18D+00 RLast= 1.62D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 -1 0 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00156 0.00400 0.00635 0.01370 0.01927 Eigenvalues --- 0.02714 0.02729 0.02978 0.03555 0.03629 Eigenvalues --- 0.04247 0.05389 0.05569 0.09165 0.10006 Eigenvalues --- 0.13547 0.14592 0.15479 0.15869 0.15981 Eigenvalues --- 0.16023 0.16082 0.16377 0.20352 0.22179 Eigenvalues --- 0.22412 0.25324 0.27162 0.30860 0.35109 Eigenvalues --- 0.36739 0.37221 0.37227 0.37231 0.37250 Eigenvalues --- 0.37319 0.37436 0.37666 0.38130 0.41484 Eigenvalues --- 0.55234 0.68874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-2.18356493D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28085 -0.03471 -0.39869 0.15255 Iteration 1 RMS(Cart)= 0.02687672 RMS(Int)= 0.00034975 Iteration 2 RMS(Cart)= 0.00047822 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02914 -0.00015 0.00003 -0.00016 -0.00012 2.02901 R2 2.02271 0.00039 -0.00194 0.00028 -0.00165 2.02106 R3 2.48491 0.00086 -0.00088 0.00086 -0.00002 2.48490 R4 2.03587 -0.00005 0.00000 -0.00026 -0.00025 2.03561 R5 2.86019 -0.00064 0.00190 -0.00454 -0.00264 2.85755 R6 2.03134 0.00005 -0.00015 0.00011 -0.00003 2.03131 R7 2.02813 -0.00003 -0.00007 0.00005 -0.00002 2.02811 R8 2.48770 -0.00035 -0.00022 0.00053 0.00031 2.48801 R9 2.03445 0.00026 0.00019 0.00000 0.00019 2.03464 R10 2.85603 -0.00034 0.00106 -0.00016 0.00090 2.85693 R11 2.05659 -0.00046 -0.00169 -0.00043 -0.00212 2.05447 R12 2.05680 -0.00021 0.00038 0.00001 0.00039 2.05719 R13 2.91992 -0.00099 0.00026 -0.00195 -0.00169 2.91823 R14 2.04902 -0.00017 0.00009 -0.00006 0.00003 2.04906 R15 2.05489 0.00018 -0.00032 -0.00002 -0.00034 2.05455 A1 2.02983 -0.00006 0.00176 0.00036 0.00212 2.03195 A2 2.11415 -0.00020 0.00073 -0.00141 -0.00068 2.11347 A3 2.13904 0.00025 -0.00248 0.00095 -0.00154 2.13751 A4 2.07434 0.00034 -0.00110 0.00095 -0.00015 2.07419 A5 2.22389 -0.00095 -0.00312 -0.00188 -0.00500 2.21889 A6 1.98481 0.00061 0.00422 0.00093 0.00515 1.98996 A7 2.02929 0.00004 0.00063 0.00002 0.00065 2.02993 A8 2.12741 0.00007 -0.00028 -0.00005 -0.00033 2.12708 A9 2.12648 -0.00011 -0.00035 0.00003 -0.00032 2.12617 A10 2.08640 0.00017 -0.00103 0.00103 0.00000 2.08639 A11 2.18511 -0.00007 -0.00149 0.00021 -0.00128 2.18382 A12 2.01130 -0.00010 0.00252 -0.00129 0.00123 2.01253 A13 1.88012 0.00071 0.00067 0.00280 0.00347 1.88359 A14 1.89416 0.00039 -0.00025 0.00002 -0.00024 1.89392 A15 2.03871 -0.00153 -0.00034 -0.00635 -0.00669 2.03203 A16 1.84807 -0.00003 0.00110 0.00169 0.00279 1.85086 A17 1.89594 -0.00001 -0.00130 0.00124 -0.00006 1.89588 A18 1.89773 0.00058 0.00027 0.00133 0.00160 1.89932 A19 1.98033 -0.00115 -0.00042 0.00039 -0.00004 1.98029 A20 1.92705 0.00025 0.00156 -0.00082 0.00074 1.92779 A21 1.88631 0.00052 -0.00298 -0.00004 -0.00302 1.88330 A22 1.92321 0.00051 -0.00076 0.00087 0.00012 1.92332 A23 1.87262 0.00009 0.00100 -0.00039 0.00060 1.87323 A24 1.86984 -0.00017 0.00166 -0.00004 0.00162 1.87146 D1 -0.00258 0.00007 0.00044 0.00222 0.00267 0.00009 D2 3.11954 0.00010 0.00061 0.00231 0.00291 3.12244 D3 3.11866 0.00013 0.00153 -0.00415 -0.00261 3.11605 D4 -0.04241 0.00017 0.00170 -0.00406 -0.00237 -0.04479 D5 -2.09473 0.00028 -0.01847 -0.00712 -0.02559 -2.12033 D6 2.19500 -0.00024 -0.01997 -0.01053 -0.03051 2.16449 D7 0.04324 -0.00023 -0.01988 -0.00769 -0.02758 0.01566 D8 1.02822 0.00032 -0.01838 -0.00703 -0.02541 1.00282 D9 -0.96523 -0.00021 -0.01988 -0.01045 -0.03032 -0.99555 D10 -3.11699 -0.00019 -0.01979 -0.00760 -0.02739 3.13880 D11 3.13520 0.00002 -0.00159 0.00256 0.00097 3.13617 D12 0.02482 0.00005 -0.00139 0.00452 0.00313 0.02795 D13 -0.00527 0.00006 0.00115 -0.00135 -0.00020 -0.00547 D14 -3.11565 0.00009 0.00135 0.00061 0.00196 -3.11369 D15 -2.32810 -0.00030 -0.01053 -0.03690 -0.04743 -2.37553 D16 -0.15926 -0.00030 -0.01064 -0.03609 -0.04673 -0.20599 D17 1.88069 -0.00006 -0.00950 -0.03662 -0.04613 1.83456 D18 0.84351 -0.00028 -0.01029 -0.03505 -0.04534 0.79818 D19 3.01235 -0.00027 -0.01039 -0.03425 -0.04463 2.96771 D20 -1.23088 -0.00004 -0.00926 -0.03477 -0.04404 -1.27492 D21 1.24042 -0.00007 0.00210 -0.00203 0.00007 1.24049 D22 -0.93050 0.00006 0.00095 -0.00192 -0.00097 -0.93146 D23 -2.96052 -0.00006 -0.00119 -0.00211 -0.00330 -2.96382 D24 -2.91303 -0.00023 0.00172 -0.00185 -0.00013 -2.91316 D25 1.19924 -0.00010 0.00056 -0.00173 -0.00117 1.19807 D26 -0.83078 -0.00021 -0.00157 -0.00192 -0.00350 -0.83429 D27 -0.90951 0.00004 0.00246 0.00151 0.00397 -0.90554 D28 -3.08043 0.00017 0.00131 0.00163 0.00294 -3.07749 D29 1.17273 0.00006 -0.00083 0.00144 0.00061 1.17334 Item Value Threshold Converged? Maximum Force 0.001528 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.076728 0.001800 NO RMS Displacement 0.026842 0.001200 NO Predicted change in Energy=-4.910026D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.168002 -1.279449 -0.753232 2 1 0 -4.516322 -1.884080 -1.355378 3 1 0 -6.200173 -1.268118 -1.033092 4 6 0 -4.711168 -0.616641 0.286521 5 1 0 -3.664148 -0.688313 0.529362 6 6 0 -8.738955 -1.324780 0.455068 7 1 0 -8.989531 -0.895640 -0.498087 8 1 0 -9.292828 -2.197397 0.744189 9 6 0 -7.804321 -0.808924 1.225645 10 1 0 -7.587277 -1.266538 2.175768 11 6 0 -5.496479 0.287897 1.209396 12 1 0 -5.039356 1.273868 1.180150 13 1 0 -5.374724 -0.070069 2.230242 14 6 0 -7.004198 0.434158 0.909172 15 1 0 -7.153449 0.728076 -0.123820 16 1 0 -7.381426 1.241917 1.531490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073706 0.000000 3 H 1.069498 1.821711 0.000000 4 C 1.314951 2.083313 2.093546 0.000000 5 H 2.063024 2.389205 3.034610 1.077200 0.000000 6 C 3.770112 4.628300 2.943339 4.093035 5.115103 7 H 3.849219 4.660639 2.864522 4.358651 5.427554 8 H 4.483200 5.226983 3.686028 4.868250 5.831426 9 C 3.329794 4.316084 2.808210 3.238291 4.200047 10 H 3.798961 4.720288 3.495832 3.501946 4.293710 11 C 2.533057 3.500893 2.818708 1.512152 2.184690 12 H 3.205299 4.083516 3.564776 2.116674 2.482917 13 H 3.225902 4.109033 3.572958 2.125347 2.490238 14 C 3.011918 4.085577 2.704920 2.598050 3.544028 15 H 2.892803 3.910822 2.391715 2.818045 3.822044 16 H 4.059123 5.129783 3.777924 3.483456 4.306762 6 7 8 9 10 6 C 0.000000 7 H 1.074921 0.000000 8 H 1.073232 1.824777 0.000000 9 C 1.316601 2.093679 2.091725 0.000000 10 H 2.071367 3.041937 2.413467 1.076686 0.000000 11 C 3.699106 4.064193 4.561290 2.555272 2.778773 12 H 4.578837 4.809067 5.507428 3.461953 3.733205 13 H 4.005445 4.603495 4.699512 2.730945 2.515928 14 C 2.511863 2.773137 3.491437 1.511822 2.199231 15 H 2.657661 2.479461 3.726765 2.146406 3.074865 16 H 3.096693 3.357728 4.012753 2.116206 2.598041 11 12 13 14 15 11 C 0.000000 12 H 1.087178 0.000000 13 H 1.088619 1.738198 0.000000 14 C 1.544261 2.153867 2.157465 0.000000 15 H 2.171812 2.543150 3.056550 1.084313 0.000000 16 H 2.137036 2.368491 2.497281 1.087223 1.748158 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442199 1.379665 -0.155340 2 1 0 -2.118453 2.205547 -0.039388 3 1 0 -0.479693 1.606293 -0.562831 4 6 0 -1.783871 0.165064 0.214931 5 1 0 -2.760779 0.007001 0.640401 6 6 0 2.266248 0.725253 0.026083 7 1 0 2.304196 1.081649 -0.987326 8 1 0 2.950946 1.180022 0.716155 9 6 0 1.426434 -0.216992 0.400680 10 1 0 1.423856 -0.549330 1.424788 11 6 0 -0.954204 -1.093381 0.094218 12 1 0 -1.512076 -1.805293 -0.509037 13 1 0 -0.862038 -1.542676 1.081502 14 6 0 0.456364 -0.931008 -0.512967 15 1 0 0.395898 -0.425879 -1.470528 16 1 0 0.845516 -1.928943 -0.699360 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6660937 2.4110349 1.8719983 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9586942026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-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\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.002752 0.001405 0.004271 Ang= 0.60 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=4723332. 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) = -231.689126838 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172332 -0.000873308 -0.000110663 2 1 -0.000107743 0.000031797 0.000014940 3 1 -0.000731946 0.000030819 -0.000776872 4 6 0.000875848 0.000600492 0.000056844 5 1 -0.000004368 0.000124249 0.000082239 6 6 0.000272102 0.000276873 0.000261359 7 1 -0.000028489 -0.000039094 -0.000106637 8 1 -0.000084723 0.000107041 0.000081165 9 6 0.000045130 -0.000425891 -0.000617822 10 1 0.000337140 -0.000074000 0.000054289 11 6 -0.000509291 -0.000827489 0.001304953 12 1 -0.000096961 0.000208287 -0.000191113 13 1 -0.000116116 0.000319331 -0.000202894 14 6 -0.000017180 -0.000001546 -0.000032285 15 1 -0.000019840 -0.000047889 0.000271099 16 1 0.000014105 0.000590327 -0.000088601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304953 RMS 0.000392189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001330457 RMS 0.000298445 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -5.56D-05 DEPred=-4.91D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 4.7125D+00 3.9645D-01 Trust test= 1.13D+00 RLast= 1.32D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 0 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00151 0.00298 0.00602 0.01368 0.01944 Eigenvalues --- 0.02714 0.02725 0.02982 0.03587 0.03993 Eigenvalues --- 0.04251 0.05428 0.05585 0.09168 0.09905 Eigenvalues --- 0.13562 0.14723 0.15783 0.15909 0.16000 Eigenvalues --- 0.16057 0.16163 0.17841 0.20630 0.22376 Eigenvalues --- 0.23556 0.25879 0.27371 0.31717 0.35919 Eigenvalues --- 0.36916 0.37220 0.37226 0.37231 0.37264 Eigenvalues --- 0.37297 0.37445 0.37634 0.38687 0.40909 Eigenvalues --- 0.54954 0.71090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.05597050D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29057 -0.02906 -0.59750 0.21891 0.11707 Iteration 1 RMS(Cart)= 0.02160106 RMS(Int)= 0.00028455 Iteration 2 RMS(Cart)= 0.00040256 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02901 -0.00009 -0.00029 0.00016 -0.00013 2.02888 R2 2.02106 0.00091 -0.00062 0.00168 0.00106 2.02212 R3 2.48490 0.00133 0.00065 0.00012 0.00077 2.48567 R4 2.03561 0.00001 -0.00036 0.00019 -0.00017 2.03544 R5 2.85755 0.00061 -0.00002 0.00219 0.00217 2.85972 R6 2.03131 0.00009 0.00001 0.00013 0.00013 2.03144 R7 2.02811 -0.00002 -0.00004 0.00001 -0.00002 2.02809 R8 2.48801 -0.00039 -0.00025 -0.00048 -0.00073 2.48729 R9 2.03464 0.00015 0.00010 0.00023 0.00033 2.03497 R10 2.85693 -0.00023 -0.00029 0.00027 -0.00002 2.85691 R11 2.05447 0.00015 -0.00109 0.00113 0.00004 2.05451 R12 2.05719 -0.00031 -0.00040 -0.00043 -0.00082 2.05637 R13 2.91823 -0.00043 -0.00075 -0.00080 -0.00155 2.91669 R14 2.04906 -0.00027 -0.00053 0.00001 -0.00052 2.04854 R15 2.05455 0.00038 0.00010 0.00067 0.00077 2.05533 A1 2.03195 -0.00033 0.00003 -0.00087 -0.00083 2.03112 A2 2.11347 -0.00020 -0.00067 -0.00066 -0.00133 2.11214 A3 2.13751 0.00054 0.00071 0.00151 0.00223 2.13974 A4 2.07419 -0.00001 -0.00091 0.00020 -0.00072 2.07347 A5 2.21889 0.00030 -0.00076 0.00130 0.00053 2.21942 A6 1.98996 -0.00029 0.00174 -0.00149 0.00025 1.99021 A7 2.02993 -0.00003 0.00021 -0.00004 0.00018 2.03011 A8 2.12708 0.00010 0.00027 0.00001 0.00029 2.12737 A9 2.12617 -0.00007 -0.00049 0.00002 -0.00046 2.12570 A10 2.08639 0.00017 0.00043 0.00050 0.00093 2.08732 A11 2.18382 0.00004 -0.00010 -0.00065 -0.00076 2.18307 A12 2.01253 -0.00021 -0.00033 0.00012 -0.00021 2.01232 A13 1.88359 -0.00001 0.00118 -0.00139 -0.00022 1.88337 A14 1.89392 0.00016 0.00103 0.00169 0.00272 1.89664 A15 2.03203 0.00008 -0.00177 0.00106 -0.00071 2.03132 A16 1.85086 0.00004 0.00214 -0.00149 0.00065 1.85151 A17 1.89588 -0.00020 -0.00147 -0.00176 -0.00323 1.89265 A18 1.89932 -0.00007 -0.00072 0.00161 0.00089 1.90022 A19 1.98029 -0.00073 0.00013 -0.00166 -0.00153 1.97876 A20 1.92779 0.00009 -0.00019 0.00064 0.00044 1.92823 A21 1.88330 0.00053 -0.00045 0.00244 0.00199 1.88529 A22 1.92332 0.00036 -0.00053 0.00026 -0.00026 1.92306 A23 1.87323 -0.00002 0.00073 -0.00028 0.00046 1.87368 A24 1.87146 -0.00021 0.00036 -0.00139 -0.00103 1.87043 D1 0.00009 -0.00004 -0.00029 -0.00016 -0.00044 -0.00035 D2 3.12244 0.00004 0.00334 0.00056 0.00389 3.12634 D3 3.11605 0.00027 0.00483 -0.00102 0.00382 3.11986 D4 -0.04479 0.00034 0.00846 -0.00030 0.00815 -0.03664 D5 -2.12033 0.00010 0.01116 -0.01605 -0.00489 -2.12522 D6 2.16449 -0.00003 0.00753 -0.01445 -0.00693 2.15757 D7 0.01566 -0.00012 0.00893 -0.01873 -0.00981 0.00585 D8 1.00282 0.00017 0.01459 -0.01535 -0.00074 1.00207 D9 -0.99555 0.00004 0.01097 -0.01375 -0.00278 -0.99833 D10 3.13880 -0.00005 0.01236 -0.01803 -0.00566 3.13314 D11 3.13617 0.00002 0.00059 0.00187 0.00246 3.13864 D12 0.02795 0.00006 0.00063 0.00341 0.00404 0.03199 D13 -0.00547 0.00011 0.00126 0.00196 0.00322 -0.00225 D14 -3.11369 0.00016 0.00130 0.00350 0.00480 -3.10889 D15 -2.37553 -0.00018 -0.02589 -0.01337 -0.03926 -2.41479 D16 -0.20599 -0.00018 -0.02664 -0.01376 -0.04040 -0.24640 D17 1.83456 -0.00007 -0.02658 -0.01366 -0.04024 1.79433 D18 0.79818 -0.00015 -0.02586 -0.01190 -0.03776 0.76042 D19 2.96771 -0.00014 -0.02661 -0.01229 -0.03891 2.92881 D20 -1.27492 -0.00003 -0.02655 -0.01219 -0.03874 -1.31365 D21 1.24049 -0.00002 -0.01456 0.00673 -0.00783 1.23265 D22 -0.93146 0.00011 -0.01400 0.00692 -0.00708 -0.93854 D23 -2.96382 0.00019 -0.01456 0.00859 -0.00597 -2.96979 D24 -2.91316 -0.00014 -0.01543 0.00424 -0.01119 -2.92435 D25 1.19807 0.00000 -0.01486 0.00443 -0.01043 1.18764 D26 -0.83429 0.00007 -0.01543 0.00610 -0.00932 -0.84361 D27 -0.90554 -0.00024 -0.01406 0.00239 -0.01167 -0.91721 D28 -3.07749 -0.00010 -0.01349 0.00258 -0.01092 -3.08840 D29 1.17334 -0.00003 -0.01406 0.00425 -0.00981 1.16353 Item Value Threshold Converged? Maximum Force 0.001330 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.075237 0.001800 NO RMS Displacement 0.021564 0.001200 NO Predicted change in Energy=-1.674110D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.160687 -1.287930 -0.744378 2 1 0 -4.504805 -1.892859 -1.341523 3 1 0 -6.192813 -1.284580 -1.026745 4 6 0 -4.706543 -0.612747 0.289089 5 1 0 -3.658697 -0.675872 0.530330 6 6 0 -8.753844 -1.313755 0.457778 7 1 0 -9.029344 -0.861692 -0.477821 8 1 0 -9.303187 -2.190646 0.742528 9 6 0 -7.796304 -0.819470 1.213572 10 1 0 -7.552468 -1.300722 2.145544 11 6 0 -5.497399 0.291535 1.209356 12 1 0 -5.046744 1.280332 1.174777 13 1 0 -5.375519 -0.059720 2.232051 14 6 0 -7.004214 0.430836 0.905509 15 1 0 -7.151724 0.728654 -0.126327 16 1 0 -7.388067 1.234604 1.529655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073640 0.000000 3 H 1.070060 1.821664 0.000000 4 C 1.315360 2.082854 2.095657 0.000000 5 H 2.062879 2.387633 3.035911 1.077109 0.000000 6 C 3.789013 4.650503 2.960327 4.111023 5.135434 7 H 3.901185 4.720248 2.919942 4.397356 5.467610 8 H 4.492894 5.239887 3.691302 4.881036 5.848063 9 C 3.316550 4.302864 2.794017 3.231722 4.196097 10 H 3.751323 4.668887 3.451425 3.466846 4.261549 11 C 2.534790 3.501971 2.822744 1.513298 2.185813 12 H 3.208132 4.085903 3.569166 2.117529 2.483691 13 H 3.227039 4.109620 3.576032 2.128020 2.494589 14 C 3.012454 4.086044 2.708252 2.597755 3.543733 15 H 2.900488 3.918573 2.404865 2.819723 3.821666 16 H 4.061481 5.132045 3.782870 3.484578 4.307757 6 7 8 9 10 6 C 0.000000 7 H 1.074992 0.000000 8 H 1.073219 1.824927 0.000000 9 C 1.316216 2.093558 2.091101 0.000000 10 H 2.071721 3.042360 2.413595 1.076861 0.000000 11 C 3.707594 4.080580 4.567622 2.553294 2.763156 12 H 4.581044 4.814608 5.509250 3.459877 3.725973 13 H 4.016681 4.619200 4.710213 2.733993 2.507324 14 C 2.511029 2.772253 3.490560 1.511811 2.199218 15 H 2.660714 2.485600 3.729077 2.146509 3.072516 16 H 3.083570 3.334398 4.002449 2.117967 2.614234 11 12 13 14 15 11 C 0.000000 12 H 1.087201 0.000000 13 H 1.088182 1.738293 0.000000 14 C 1.543443 2.150776 2.157083 0.000000 15 H 2.170694 2.535382 3.055877 1.084039 0.000000 16 H 2.136959 2.368506 2.493789 1.087633 1.747604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442921 1.381202 -0.156725 2 1 0 -2.121019 2.205965 -0.044254 3 1 0 -0.478023 1.610502 -0.558499 4 6 0 -1.788378 0.165256 0.207015 5 1 0 -2.769186 0.007038 0.623124 6 6 0 2.282055 0.710687 0.021019 7 1 0 2.349481 1.032431 -1.002476 8 1 0 2.960486 1.174489 0.711249 9 6 0 1.416130 -0.202208 0.407314 10 1 0 1.382234 -0.499043 1.441901 11 6 0 -0.956042 -1.093614 0.095060 12 1 0 -1.508096 -1.806481 -0.512446 13 1 0 -0.869066 -1.542651 1.082451 14 6 0 0.456376 -0.930902 -0.505621 15 1 0 0.398660 -0.435755 -1.468242 16 1 0 0.851213 -1.929016 -0.681167 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6951158 2.4001435 1.8679977 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9184567503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-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\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002773 0.001202 0.000944 Ang= 0.36 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=4723362. 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) = -231.689155649 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080347 -0.000328713 -0.000154056 2 1 -0.000056383 0.000024699 -0.000085117 3 1 -0.000450732 -0.000028915 -0.000317110 4 6 0.000232467 0.000295538 0.000491698 5 1 0.000027213 0.000120365 0.000162760 6 6 -0.000081188 -0.000051803 -0.000042068 7 1 -0.000051006 -0.000015190 -0.000035213 8 1 -0.000024482 0.000001030 -0.000029483 9 6 0.000083638 -0.000031194 -0.000051666 10 1 0.000090642 0.000007920 -0.000031242 11 6 -0.000122645 -0.000074797 0.000096601 12 1 0.000227276 0.000110684 -0.000023994 13 1 0.000024921 0.000021204 -0.000109973 14 6 0.000045804 -0.000191776 0.000173715 15 1 -0.000079546 -0.000071031 0.000023344 16 1 0.000053675 0.000211980 -0.000068197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491698 RMS 0.000155204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000755308 RMS 0.000142462 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 DE= -2.88D-05 DEPred=-1.67D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 4.7125D+00 3.0684D-01 Trust test= 1.72D+00 RLast= 1.02D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00192 0.00220 0.00575 0.01387 0.01956 Eigenvalues --- 0.02701 0.02738 0.02980 0.03514 0.03932 Eigenvalues --- 0.04291 0.05407 0.05610 0.09198 0.10251 Eigenvalues --- 0.13583 0.14695 0.15769 0.15839 0.15995 Eigenvalues --- 0.16028 0.16194 0.17301 0.20573 0.22432 Eigenvalues --- 0.23538 0.26513 0.27480 0.31359 0.35035 Eigenvalues --- 0.36962 0.37138 0.37230 0.37233 0.37246 Eigenvalues --- 0.37266 0.37375 0.37608 0.38501 0.40087 Eigenvalues --- 0.55348 0.64758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.47549255D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96949 0.22492 -0.26063 -0.12860 0.19482 Iteration 1 RMS(Cart)= 0.00710162 RMS(Int)= 0.00002778 Iteration 2 RMS(Cart)= 0.00004493 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02888 0.00000 -0.00012 0.00014 0.00002 2.02891 R2 2.02212 0.00052 0.00042 0.00088 0.00130 2.02342 R3 2.48567 0.00076 0.00055 0.00050 0.00105 2.48672 R4 2.03544 0.00006 -0.00015 0.00024 0.00010 2.03554 R5 2.85972 -0.00020 -0.00079 0.00039 -0.00040 2.85932 R6 2.03144 0.00004 0.00005 0.00004 0.00009 2.03153 R7 2.02809 0.00000 0.00001 0.00000 0.00000 2.02809 R8 2.48729 0.00020 0.00003 0.00019 0.00022 2.48751 R9 2.03497 -0.00001 0.00000 -0.00001 -0.00001 2.03497 R10 2.85691 0.00003 -0.00043 0.00047 0.00003 2.85694 R11 2.05451 0.00020 0.00003 0.00044 0.00047 2.05498 R12 2.05637 -0.00011 -0.00029 -0.00014 -0.00043 2.05594 R13 2.91669 -0.00004 -0.00043 0.00015 -0.00027 2.91641 R14 2.04854 -0.00003 -0.00020 0.00015 -0.00005 2.04848 R15 2.05533 0.00010 0.00011 0.00017 0.00028 2.05561 A1 2.03112 -0.00017 -0.00047 -0.00054 -0.00101 2.03011 A2 2.11214 0.00001 -0.00049 0.00047 -0.00002 2.11212 A3 2.13974 0.00017 0.00097 0.00012 0.00109 2.14083 A4 2.07347 0.00023 0.00012 0.00083 0.00095 2.07442 A5 2.21942 -0.00006 -0.00003 -0.00078 -0.00081 2.21861 A6 1.99021 -0.00017 -0.00009 -0.00007 -0.00015 1.99006 A7 2.03011 -0.00006 -0.00009 -0.00019 -0.00028 2.02983 A8 2.12737 0.00004 0.00018 0.00005 0.00022 2.12759 A9 2.12570 0.00002 -0.00009 0.00014 0.00006 2.12576 A10 2.08732 0.00003 0.00048 -0.00003 0.00044 2.08776 A11 2.18307 0.00006 0.00024 -0.00056 -0.00031 2.18275 A12 2.01232 -0.00009 -0.00072 0.00066 -0.00006 2.01226 A13 1.88337 -0.00007 0.00053 -0.00055 -0.00003 1.88334 A14 1.89664 0.00003 0.00026 -0.00068 -0.00042 1.89621 A15 2.03132 -0.00015 -0.00115 -0.00006 -0.00122 2.03010 A16 1.85151 -0.00004 0.00067 -0.00031 0.00035 1.85186 A17 1.89265 0.00020 -0.00014 0.00159 0.00145 1.89411 A18 1.90022 0.00003 0.00001 -0.00001 0.00000 1.90022 A19 1.97876 -0.00010 0.00001 -0.00045 -0.00044 1.97832 A20 1.92823 -0.00010 -0.00047 -0.00062 -0.00110 1.92714 A21 1.88529 0.00020 0.00070 0.00116 0.00185 1.88714 A22 1.92306 0.00013 0.00027 -0.00024 0.00002 1.92308 A23 1.87368 -0.00007 -0.00011 0.00065 0.00054 1.87422 A24 1.87043 -0.00005 -0.00040 -0.00041 -0.00081 1.86962 D1 -0.00035 -0.00004 0.00038 -0.00175 -0.00137 -0.00172 D2 3.12634 -0.00006 0.00069 -0.00289 -0.00220 3.12413 D3 3.11986 0.00009 0.00090 0.00157 0.00247 3.12233 D4 -0.03664 0.00007 0.00121 0.00042 0.00164 -0.03500 D5 -2.12522 -0.00003 0.01302 -0.00172 0.01130 -2.11392 D6 2.15757 0.00004 0.01184 -0.00072 0.01112 2.16868 D7 0.00585 0.00008 0.01246 -0.00011 0.01235 0.01820 D8 1.00207 -0.00004 0.01333 -0.00281 0.01051 1.01258 D9 -0.99833 0.00002 0.01214 -0.00181 0.01033 -0.98800 D10 3.13314 0.00007 0.01276 -0.00120 0.01156 -3.13849 D11 3.13864 0.00000 0.00089 0.00059 0.00147 3.14011 D12 0.03199 -0.00002 0.00093 -0.00206 -0.00112 0.03087 D13 -0.00225 0.00001 0.00004 0.00165 0.00169 -0.00056 D14 -3.10889 -0.00001 0.00008 -0.00099 -0.00091 -3.10980 D15 -2.41479 -0.00003 -0.00830 -0.00009 -0.00839 -2.42318 D16 -0.24640 -0.00001 -0.00831 -0.00123 -0.00954 -0.25594 D17 1.79433 -0.00002 -0.00864 -0.00140 -0.01004 1.78429 D18 0.76042 -0.00005 -0.00827 -0.00262 -0.01090 0.74952 D19 2.92881 -0.00003 -0.00828 -0.00377 -0.01205 2.91676 D20 -1.31365 -0.00004 -0.00862 -0.00393 -0.01255 -1.32620 D21 1.23265 -0.00009 -0.00526 -0.00159 -0.00685 1.22580 D22 -0.93854 0.00002 -0.00485 -0.00024 -0.00509 -0.94364 D23 -2.96979 0.00005 -0.00446 0.00001 -0.00445 -2.97424 D24 -2.92435 -0.00012 -0.00549 -0.00110 -0.00659 -2.93094 D25 1.18764 -0.00002 -0.00508 0.00025 -0.00484 1.18281 D26 -0.84361 0.00002 -0.00469 0.00050 -0.00419 -0.84780 D27 -0.91721 -0.00004 -0.00477 -0.00063 -0.00539 -0.92260 D28 -3.08840 0.00006 -0.00436 0.00072 -0.00364 -3.09204 D29 1.16353 0.00010 -0.00397 0.00097 -0.00299 1.16054 Item Value Threshold Converged? Maximum Force 0.000755 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.021491 0.001800 NO RMS Displacement 0.007106 0.001200 NO Predicted change in Energy=-4.427060D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.161137 -1.286516 -0.743547 2 1 0 -4.506172 -1.894587 -1.338522 3 1 0 -6.191724 -1.274430 -1.033797 4 6 0 -4.707494 -0.615313 0.293433 5 1 0 -3.661527 -0.685565 0.541006 6 6 0 -8.755233 -1.313495 0.459359 7 1 0 -9.037891 -0.856497 -0.471751 8 1 0 -9.301577 -2.192710 0.742720 9 6 0 -7.793181 -0.822242 1.211595 10 1 0 -7.541095 -1.309060 2.138462 11 6 0 -5.497435 0.294180 1.208987 12 1 0 -5.046174 1.282766 1.168885 13 1 0 -5.375248 -0.052007 2.233132 14 6 0 -7.004246 0.430292 0.904413 15 1 0 -7.151927 0.726599 -0.127805 16 1 0 -7.390295 1.234553 1.526825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073651 0.000000 3 H 1.070748 1.821686 0.000000 4 C 1.315916 2.083351 2.097359 0.000000 5 H 2.063988 2.389097 3.037871 1.077160 0.000000 6 C 3.790150 4.650222 2.966921 4.110862 5.132914 7 H 3.909989 4.729207 2.931080 4.404091 5.473590 8 H 4.491483 5.236063 3.697355 4.878078 5.841433 9 C 3.311462 4.296213 2.794802 3.226036 4.187951 10 H 3.737737 4.652206 3.447496 3.451770 4.241658 11 C 2.534578 3.501873 2.823589 1.513085 2.185557 12 H 3.204969 4.083414 3.564175 2.117504 2.487129 13 H 3.229624 4.111825 3.582426 2.127355 2.490287 14 C 3.010025 4.083649 2.706090 2.596470 3.542735 15 H 2.897415 3.916181 2.397274 2.820181 3.824187 16 H 4.059497 5.130292 3.779993 3.484348 4.308411 6 7 8 9 10 6 C 0.000000 7 H 1.075039 0.000000 8 H 1.073221 1.824811 0.000000 9 C 1.316333 2.093831 2.091239 0.000000 10 H 2.072085 3.042766 2.414172 1.076858 0.000000 11 C 3.709422 4.084577 4.568755 2.552813 2.758777 12 H 4.582698 4.816839 5.510808 3.461059 3.725892 13 H 4.020189 4.623694 4.713809 2.735544 2.506001 14 C 2.510941 2.772249 3.490561 1.511827 2.199189 15 H 2.660326 2.486232 3.728428 2.145718 3.071046 16 H 3.081410 3.328868 4.001743 2.119456 2.620460 11 12 13 14 15 11 C 0.000000 12 H 1.087450 0.000000 13 H 1.087955 1.738542 0.000000 14 C 1.543298 2.151907 2.156789 0.000000 15 H 2.170563 2.534743 3.055624 1.084011 0.000000 16 H 2.137344 2.371782 2.492894 1.087781 1.747179 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440603 1.381468 -0.160158 2 1 0 -2.116085 2.208107 -0.045634 3 1 0 -0.478879 1.607964 -0.572818 4 6 0 -1.786418 0.166943 0.209942 5 1 0 -2.764059 0.011469 0.634584 6 6 0 2.284530 0.706579 0.021902 7 1 0 2.360265 1.020569 -1.003468 8 1 0 2.960218 1.172858 0.713157 9 6 0 1.412460 -0.200208 0.409153 10 1 0 1.369177 -0.488479 1.445806 11 6 0 -0.957912 -1.093775 0.093355 12 1 0 -1.512009 -1.802740 -0.517295 13 1 0 -0.872759 -1.546414 1.079009 14 6 0 0.455316 -0.930854 -0.504987 15 1 0 0.399135 -0.435441 -1.467531 16 1 0 0.850753 -1.928802 -0.681050 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6967142 2.4008511 1.8696601 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9421152133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-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\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000506 0.000279 0.000587 Ang= 0.09 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=4723362. 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) = -231.689159728 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121023 0.000140960 -0.000014208 2 1 -0.000031309 -0.000042997 0.000001953 3 1 0.000024807 -0.000054990 0.000020740 4 6 -0.000069347 -0.000084569 -0.000109181 5 1 -0.000016697 0.000027760 0.000035173 6 6 -0.000021725 0.000021038 0.000078045 7 1 -0.000014977 -0.000003890 -0.000002352 8 1 -0.000004624 -0.000003691 -0.000012258 9 6 0.000091704 -0.000127503 -0.000082947 10 1 -0.000046456 0.000025835 -0.000000544 11 6 -0.000127956 -0.000062046 0.000002217 12 1 0.000051993 0.000009731 0.000013245 13 1 0.000008853 0.000028501 0.000044515 14 6 0.000025023 0.000101538 0.000061691 15 1 -0.000043487 0.000005442 -0.000010757 16 1 0.000053175 0.000018882 -0.000025332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140960 RMS 0.000057059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164061 RMS 0.000046045 Search for a local minimum. Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 DE= -4.08D-06 DEPred=-4.43D-06 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 4.7125D+00 1.2393D-01 Trust test= 9.21D-01 RLast= 4.13D-02 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00174 0.00199 0.00549 0.01429 0.02002 Eigenvalues --- 0.02726 0.02740 0.02986 0.03777 0.03979 Eigenvalues --- 0.04596 0.05399 0.05600 0.09165 0.10270 Eigenvalues --- 0.13615 0.14495 0.15720 0.15820 0.15965 Eigenvalues --- 0.16009 0.16251 0.16361 0.20985 0.22403 Eigenvalues --- 0.23644 0.26461 0.27690 0.31574 0.36549 Eigenvalues --- 0.36781 0.37223 0.37231 0.37238 0.37248 Eigenvalues --- 0.37349 0.37546 0.37594 0.38615 0.41156 Eigenvalues --- 0.55337 0.64584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.32305768D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83394 0.26152 -0.10185 -0.03850 0.04489 Iteration 1 RMS(Cart)= 0.00204752 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02891 0.00000 -0.00002 0.00002 0.00001 2.02891 R2 2.02342 -0.00003 0.00004 -0.00003 0.00002 2.02344 R3 2.48672 -0.00007 -0.00005 0.00000 -0.00005 2.48667 R4 2.03554 -0.00001 -0.00003 0.00001 -0.00001 2.03552 R5 2.85932 0.00006 0.00032 -0.00037 -0.00005 2.85927 R6 2.03153 0.00000 0.00000 0.00002 0.00002 2.03155 R7 2.02809 0.00000 0.00000 0.00000 0.00000 2.02809 R8 2.48751 -0.00001 -0.00010 0.00011 0.00001 2.48751 R9 2.03497 -0.00002 0.00004 -0.00009 -0.00005 2.03492 R10 2.85694 0.00007 -0.00007 0.00020 0.00013 2.85707 R11 2.05498 0.00003 0.00001 0.00012 0.00014 2.05512 R12 2.05594 0.00003 -0.00006 0.00009 0.00003 2.05597 R13 2.91641 -0.00004 -0.00008 -0.00018 -0.00026 2.91616 R14 2.04848 0.00002 -0.00004 0.00009 0.00005 2.04853 R15 2.05561 -0.00002 0.00005 -0.00009 -0.00003 2.05557 A1 2.03011 -0.00004 -0.00003 -0.00026 -0.00029 2.02982 A2 2.11212 0.00003 -0.00013 0.00027 0.00015 2.11227 A3 2.14083 0.00001 0.00015 -0.00003 0.00012 2.14095 A4 2.07442 -0.00003 -0.00015 0.00029 0.00014 2.07456 A5 2.21861 0.00016 0.00012 0.00039 0.00051 2.21912 A6 1.99006 -0.00013 0.00003 -0.00068 -0.00065 1.98941 A7 2.02983 -0.00002 0.00004 -0.00015 -0.00012 2.02972 A8 2.12759 0.00001 0.00001 0.00007 0.00008 2.12768 A9 2.12576 0.00001 -0.00005 0.00008 0.00003 2.12579 A10 2.08776 -0.00004 0.00004 -0.00012 -0.00008 2.08768 A11 2.18275 0.00005 -0.00004 0.00013 0.00008 2.18284 A12 2.01226 -0.00001 -0.00001 -0.00004 -0.00005 2.01221 A13 1.88334 -0.00009 -0.00005 -0.00045 -0.00050 1.88284 A14 1.89621 -0.00002 0.00028 -0.00009 0.00019 1.89640 A15 2.03010 0.00016 0.00016 0.00024 0.00040 2.03050 A16 1.85186 0.00000 -0.00003 -0.00021 -0.00024 1.85162 A17 1.89411 -0.00001 -0.00058 0.00064 0.00006 1.89417 A18 1.90022 -0.00006 0.00020 -0.00018 0.00002 1.90024 A19 1.97832 -0.00005 -0.00018 -0.00013 -0.00031 1.97801 A20 1.92714 -0.00001 0.00022 -0.00019 0.00002 1.92716 A21 1.88714 0.00006 0.00008 0.00027 0.00035 1.88749 A22 1.92308 0.00007 0.00009 0.00025 0.00034 1.92343 A23 1.87422 -0.00005 -0.00012 -0.00015 -0.00027 1.87395 A24 1.86962 -0.00002 -0.00010 -0.00004 -0.00014 1.86948 D1 -0.00172 0.00004 0.00036 0.00060 0.00096 -0.00076 D2 3.12413 0.00003 0.00044 0.00056 0.00101 3.12514 D3 3.12233 -0.00004 -0.00009 -0.00085 -0.00094 3.12139 D4 -0.03500 -0.00005 -0.00001 -0.00088 -0.00089 -0.03589 D5 -2.11392 -0.00003 0.00088 -0.00100 -0.00012 -2.11403 D6 2.16868 0.00003 0.00081 -0.00047 0.00033 2.16902 D7 0.01820 0.00001 0.00019 -0.00034 -0.00015 0.01805 D8 1.01258 -0.00003 0.00096 -0.00102 -0.00007 1.01252 D9 -0.98800 0.00003 0.00088 -0.00050 0.00038 -0.98762 D10 -3.13849 0.00000 0.00027 -0.00036 -0.00010 -3.13858 D11 3.14011 -0.00003 0.00009 -0.00129 -0.00119 3.13892 D12 0.03087 0.00002 0.00064 -0.00013 0.00051 0.03137 D13 -0.00056 -0.00003 0.00004 -0.00119 -0.00116 -0.00172 D14 -3.10980 0.00002 0.00058 -0.00004 0.00054 -3.10926 D15 -2.42318 -0.00006 -0.00139 -0.00228 -0.00368 -2.42685 D16 -0.25594 -0.00002 -0.00124 -0.00220 -0.00344 -0.25937 D17 1.78429 -0.00001 -0.00119 -0.00220 -0.00339 1.78090 D18 0.74952 -0.00002 -0.00088 -0.00117 -0.00204 0.74748 D19 2.91676 0.00002 -0.00072 -0.00108 -0.00180 2.91496 D20 -1.32620 0.00003 -0.00067 -0.00109 -0.00176 -1.32796 D21 1.22580 0.00002 0.00066 -0.00050 0.00016 1.22596 D22 -0.94364 0.00002 0.00043 -0.00034 0.00009 -0.94355 D23 -2.97424 0.00003 0.00057 -0.00034 0.00023 -2.97401 D24 -2.93094 0.00001 0.00024 -0.00041 -0.00017 -2.93110 D25 1.18281 0.00001 0.00002 -0.00025 -0.00023 1.18257 D26 -0.84780 0.00002 0.00015 -0.00025 -0.00009 -0.84789 D27 -0.92260 -0.00002 0.00000 -0.00041 -0.00040 -0.92301 D28 -3.09204 -0.00002 -0.00022 -0.00025 -0.00047 -3.09252 D29 1.16054 -0.00001 -0.00009 -0.00025 -0.00033 1.16020 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008324 0.001800 NO RMS Displacement 0.002047 0.001200 NO Predicted change in Energy=-5.623363D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.159114 -1.286477 -0.743983 2 1 0 -4.503433 -1.894753 -1.337964 3 1 0 -6.189577 -1.275908 -1.034770 4 6 0 -4.706933 -0.614991 0.293418 5 1 0 -3.661166 -0.684365 0.542047 6 6 0 -8.757273 -1.312567 0.460382 7 1 0 -9.042296 -0.853966 -0.469229 8 1 0 -9.303378 -2.191908 0.743816 9 6 0 -7.792869 -0.823073 1.210756 10 1 0 -7.539317 -1.310938 2.136643 11 6 0 -5.497760 0.293940 1.208727 12 1 0 -5.046499 1.282610 1.168749 13 1 0 -5.375743 -0.052011 2.232986 14 6 0 -7.004380 0.429887 0.903826 15 1 0 -7.152214 0.726417 -0.128333 16 1 0 -7.390406 1.234068 1.526324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073653 0.000000 3 H 1.070757 1.821531 0.000000 4 C 1.315888 2.083414 2.097409 0.000000 5 H 2.064039 2.389329 3.037949 1.077153 0.000000 6 C 3.794459 4.654905 2.971513 4.113361 5.135330 7 H 3.916843 4.737005 2.938687 4.408413 5.477956 8 H 4.495361 5.240380 3.701105 4.880248 5.843624 9 C 3.312463 4.297076 2.796067 3.226113 4.187765 10 H 3.736839 4.650841 3.446866 3.450248 4.239738 11 C 2.534851 3.502099 2.824236 1.513060 2.185090 12 H 3.204907 4.083401 3.564847 2.117167 2.486140 13 H 3.230043 4.111972 3.583082 2.127481 2.489763 14 C 3.011010 4.084643 2.707728 2.596657 3.542530 15 H 2.898829 3.917879 2.399500 2.820752 3.824543 16 H 4.060308 5.131109 3.781688 3.484264 4.307716 6 7 8 9 10 6 C 0.000000 7 H 1.075049 0.000000 8 H 1.073222 1.824755 0.000000 9 C 1.316336 2.093889 2.091262 0.000000 10 H 2.072021 3.042751 2.414122 1.076832 0.000000 11 C 3.710163 4.086191 4.569279 2.552499 2.757647 12 H 4.583293 4.818124 5.511248 3.460956 3.725245 13 H 4.020680 4.624793 4.714138 2.735322 2.505040 14 C 2.511060 2.772482 3.490673 1.511896 2.199196 15 H 2.660875 2.487213 3.728910 2.145814 3.070957 16 H 3.080569 3.327289 4.001136 2.119761 2.621396 11 12 13 14 15 11 C 0.000000 12 H 1.087521 0.000000 13 H 1.087970 1.738453 0.000000 14 C 1.543163 2.151888 2.156700 0.000000 15 H 2.170710 2.534917 3.055753 1.084037 0.000000 16 H 2.137012 2.371522 2.492436 1.087762 1.747093 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443091 1.381009 -0.160468 2 1 0 -2.119406 2.206867 -0.045193 3 1 0 -0.481455 1.609247 -0.572397 4 6 0 -1.787028 0.165988 0.209658 5 1 0 -2.764381 0.008884 0.634342 6 6 0 2.286399 0.706022 0.021786 7 1 0 2.364527 1.017732 -1.004110 8 1 0 2.961631 1.172716 0.713207 9 6 0 1.412193 -0.198540 0.409436 10 1 0 1.367413 -0.485245 1.446433 11 6 0 -0.957161 -1.093839 0.093441 12 1 0 -1.510919 -1.803271 -0.517100 13 1 0 -0.871787 -1.546499 1.079082 14 6 0 0.455851 -0.930180 -0.504862 15 1 0 0.399728 -0.435172 -1.467646 16 1 0 0.851672 -1.928018 -0.680568 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7004686 2.3981538 1.8684714 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9198287406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-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\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 0.000043 -0.000193 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160152 A.U. after 8 cycles NFock= 8 Conv=0.92D-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 0.000035120 0.000001181 0.000053442 2 1 0.000001461 0.000015157 -0.000018270 3 1 0.000002230 0.000012094 0.000011250 4 6 -0.000023210 -0.000076131 -0.000037410 5 1 0.000006445 -0.000000424 -0.000008078 6 6 0.000005259 0.000006197 0.000023620 7 1 0.000012720 -0.000012561 -0.000008086 8 1 -0.000003830 -0.000000553 0.000001151 9 6 -0.000038580 -0.000001061 -0.000008026 10 1 0.000004488 -0.000019952 -0.000017012 11 6 -0.000037933 0.000063377 -0.000056252 12 1 0.000012211 -0.000006703 0.000025185 13 1 0.000007299 -0.000002579 0.000019790 14 6 0.000026945 0.000043985 0.000025818 15 1 -0.000012072 -0.000014508 -0.000003891 16 1 0.000001448 -0.000007517 -0.000003230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076131 RMS 0.000024887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064442 RMS 0.000013869 Search for a local minimum. Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 DE= -4.24D-07 DEPred=-5.62D-07 R= 7.54D-01 Trust test= 7.54D-01 RLast= 7.56D-03 DXMaxT set to 2.80D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00177 0.00205 0.00557 0.01496 0.02032 Eigenvalues --- 0.02739 0.02867 0.03043 0.03817 0.04045 Eigenvalues --- 0.05036 0.05413 0.05537 0.09188 0.10225 Eigenvalues --- 0.13638 0.14123 0.15635 0.15830 0.15953 Eigenvalues --- 0.16014 0.16073 0.16865 0.21262 0.22400 Eigenvalues --- 0.24094 0.26667 0.27722 0.31631 0.36139 Eigenvalues --- 0.36801 0.37211 0.37231 0.37237 0.37261 Eigenvalues --- 0.37299 0.37447 0.37605 0.38086 0.40910 Eigenvalues --- 0.55453 0.65443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.97333964D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88148 0.12116 0.00108 -0.00969 0.00598 Iteration 1 RMS(Cart)= 0.00020659 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R2 2.02344 -0.00001 0.00002 -0.00001 0.00000 2.02344 R3 2.48667 -0.00006 0.00001 -0.00011 -0.00009 2.48658 R4 2.03552 0.00000 0.00000 0.00001 0.00001 2.03553 R5 2.85927 0.00004 0.00003 0.00009 0.00012 2.85939 R6 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 R7 2.02809 0.00000 0.00000 0.00000 0.00000 2.02810 R8 2.48751 -0.00002 0.00000 -0.00004 -0.00004 2.48747 R9 2.03492 0.00000 0.00001 -0.00002 -0.00001 2.03491 R10 2.85707 0.00003 -0.00002 0.00010 0.00008 2.85715 R11 2.05512 0.00000 0.00000 -0.00001 -0.00001 2.05511 R12 2.05597 0.00002 -0.00001 0.00006 0.00005 2.05602 R13 2.91616 0.00000 0.00003 -0.00007 -0.00004 2.91612 R14 2.04853 0.00000 -0.00001 0.00002 0.00001 2.04854 R15 2.05557 -0.00001 0.00001 -0.00003 -0.00002 2.05555 A1 2.02982 0.00001 0.00002 -0.00001 0.00001 2.02983 A2 2.11227 0.00002 -0.00002 0.00012 0.00011 2.11238 A3 2.14095 -0.00002 0.00001 -0.00012 -0.00011 2.14084 A4 2.07456 -0.00001 -0.00002 0.00002 0.00001 2.07457 A5 2.21912 0.00000 -0.00003 0.00004 0.00001 2.21913 A6 1.98941 0.00001 0.00005 -0.00007 -0.00002 1.98939 A7 2.02972 0.00000 0.00001 -0.00002 -0.00001 2.02970 A8 2.12768 0.00000 -0.00001 0.00002 0.00001 2.12769 A9 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A10 2.08768 -0.00002 0.00001 -0.00008 -0.00007 2.08761 A11 2.18284 0.00001 -0.00001 0.00005 0.00005 2.18288 A12 2.01221 0.00001 0.00000 0.00004 0.00004 2.01224 A13 1.88284 0.00000 0.00004 0.00001 0.00005 1.88289 A14 1.89640 -0.00001 -0.00001 0.00000 -0.00001 1.89638 A15 2.03050 0.00000 -0.00001 0.00006 0.00004 2.03055 A16 1.85162 -0.00001 0.00002 -0.00015 -0.00013 1.85149 A17 1.89417 0.00001 -0.00002 0.00013 0.00011 1.89428 A18 1.90024 0.00000 -0.00001 -0.00007 -0.00007 1.90017 A19 1.97801 0.00000 0.00003 -0.00009 -0.00006 1.97796 A20 1.92716 -0.00002 -0.00001 -0.00014 -0.00015 1.92701 A21 1.88749 0.00000 -0.00001 0.00007 0.00006 1.88755 A22 1.92343 0.00001 -0.00004 0.00016 0.00011 1.92354 A23 1.87395 0.00000 0.00003 -0.00003 0.00000 1.87396 A24 1.86948 0.00000 0.00000 0.00003 0.00003 1.86951 D1 -0.00076 -0.00001 -0.00014 -0.00008 -0.00021 -0.00098 D2 3.12514 -0.00003 -0.00013 -0.00052 -0.00064 3.12449 D3 3.12139 0.00001 0.00015 0.00012 0.00026 3.12166 D4 -0.03589 0.00000 0.00015 -0.00032 -0.00017 -0.03606 D5 -2.11403 -0.00001 0.00018 -0.00002 0.00016 -2.11387 D6 2.16902 0.00001 0.00015 0.00015 0.00030 2.16932 D7 0.01805 0.00001 0.00018 0.00020 0.00038 0.01843 D8 1.01252 -0.00002 0.00018 -0.00044 -0.00025 1.01227 D9 -0.98762 0.00000 0.00015 -0.00027 -0.00011 -0.98773 D10 -3.13858 0.00000 0.00018 -0.00022 -0.00004 -3.13862 D11 3.13892 0.00002 0.00015 0.00061 0.00076 3.13968 D12 0.03137 0.00001 -0.00007 0.00035 0.00028 0.03165 D13 -0.00172 0.00001 0.00015 0.00012 0.00028 -0.00144 D14 -3.10926 0.00000 -0.00006 -0.00014 -0.00020 -3.10947 D15 -2.42685 0.00001 0.00055 -0.00032 0.00024 -2.42662 D16 -0.25937 0.00001 0.00051 -0.00028 0.00023 -0.25914 D17 1.78090 0.00000 0.00050 -0.00028 0.00022 1.78112 D18 0.74748 0.00000 0.00034 -0.00057 -0.00022 0.74725 D19 2.91496 0.00000 0.00030 -0.00053 -0.00023 2.91473 D20 -1.32796 -0.00001 0.00029 -0.00053 -0.00024 -1.32819 D21 1.22596 -0.00001 -0.00007 -0.00014 -0.00021 1.22576 D22 -0.94355 0.00000 -0.00004 -0.00001 -0.00006 -0.94361 D23 -2.97401 -0.00001 -0.00004 -0.00012 -0.00016 -2.97417 D24 -2.93110 0.00000 -0.00004 0.00001 -0.00003 -2.93113 D25 1.18257 0.00001 -0.00002 0.00014 0.00012 1.18269 D26 -0.84789 0.00000 -0.00001 0.00004 0.00002 -0.84787 D27 -0.92301 -0.00001 -0.00003 -0.00013 -0.00016 -0.92317 D28 -3.09252 0.00001 -0.00001 0.00000 -0.00001 -3.09253 D29 1.16020 0.00000 -0.00001 -0.00010 -0.00011 1.16009 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000593 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-4.950427D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0737 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0708 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3159 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0772 -DE/DX = 0.0 ! ! R5 R(4,11) 1.5131 -DE/DX = 0.0 ! ! R6 R(6,7) 1.075 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0732 -DE/DX = 0.0 ! ! R8 R(6,9) 1.3163 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,14) 1.5119 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0875 -DE/DX = 0.0 ! ! R12 R(11,13) 1.088 -DE/DX = 0.0 ! ! R13 R(11,14) 1.5432 -DE/DX = 0.0 ! ! R14 R(14,15) 1.084 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2999 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.0241 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.6673 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8635 -DE/DX = 0.0 ! ! A5 A(1,4,11) 127.1463 -DE/DX = 0.0 ! ! A6 A(5,4,11) 113.9849 -DE/DX = 0.0 ! ! A7 A(7,6,8) 116.2943 -DE/DX = 0.0 ! ! A8 A(7,6,9) 121.9068 -DE/DX = 0.0 ! ! A9 A(8,6,9) 121.7988 -DE/DX = 0.0 ! ! A10 A(6,9,10) 119.6154 -DE/DX = 0.0 ! ! A11 A(6,9,14) 125.0674 -DE/DX = 0.0 ! ! A12 A(10,9,14) 115.2911 -DE/DX = 0.0 ! ! A13 A(4,11,12) 107.8788 -DE/DX = 0.0 ! ! A14 A(4,11,13) 108.6556 -DE/DX = 0.0 ! ! A15 A(4,11,14) 116.3393 -DE/DX = 0.0 ! ! A16 A(12,11,13) 106.0901 -DE/DX = 0.0 ! ! A17 A(12,11,14) 108.5279 -DE/DX = 0.0 ! ! A18 A(13,11,14) 108.8759 -DE/DX = 0.0 ! ! A19 A(9,14,11) 113.3317 -DE/DX = 0.0 ! ! A20 A(9,14,15) 110.418 -DE/DX = 0.0 ! ! A21 A(9,14,16) 108.1452 -DE/DX = 0.0 ! ! A22 A(11,14,15) 110.2042 -DE/DX = 0.0 ! ! A23 A(11,14,16) 107.3696 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.1133 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0437 -DE/DX = 0.0 ! ! D2 D(2,1,4,11) 179.0572 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 178.8425 -DE/DX = 0.0 ! ! D4 D(3,1,4,11) -2.0565 -DE/DX = 0.0 ! ! D5 D(1,4,11,12) -121.1252 -DE/DX = 0.0 ! ! D6 D(1,4,11,13) 124.2755 -DE/DX = 0.0 ! ! D7 D(1,4,11,14) 1.0342 -DE/DX = 0.0 ! ! D8 D(5,4,11,12) 58.013 -DE/DX = 0.0 ! ! D9 D(5,4,11,13) -56.5863 -DE/DX = 0.0 ! ! D10 D(5,4,11,14) -179.8276 -DE/DX = 0.0 ! ! D11 D(7,6,9,10) 179.8468 -DE/DX = 0.0 ! ! D12 D(7,6,9,14) 1.7975 -DE/DX = 0.0 ! ! D13 D(8,6,9,10) -0.0984 -DE/DX = 0.0 ! ! D14 D(8,6,9,14) -178.1477 -DE/DX = 0.0 ! ! D15 D(6,9,14,11) -139.0484 -DE/DX = 0.0 ! ! D16 D(6,9,14,15) -14.8609 -DE/DX = 0.0 ! ! D17 D(6,9,14,16) 102.038 -DE/DX = 0.0 ! ! D18 D(10,9,14,11) 42.8272 -DE/DX = 0.0 ! ! D19 D(10,9,14,15) 167.0147 -DE/DX = 0.0 ! ! D20 D(10,9,14,16) -76.0864 -DE/DX = 0.0 ! ! D21 D(4,11,14,9) 70.2425 -DE/DX = 0.0 ! ! D22 D(4,11,14,15) -54.0612 -DE/DX = 0.0 ! ! D23 D(4,11,14,16) -170.3983 -DE/DX = 0.0 ! ! D24 D(12,11,14,9) -167.9399 -DE/DX = 0.0 ! ! D25 D(12,11,14,15) 67.7564 -DE/DX = 0.0 ! ! D26 D(12,11,14,16) -48.5807 -DE/DX = 0.0 ! ! D27 D(13,11,14,9) -52.8844 -DE/DX = 0.0 ! ! D28 D(13,11,14,15) -177.1881 -DE/DX = 0.0 ! ! D29 D(13,11,14,16) 66.4748 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.159114 -1.286477 -0.743983 2 1 0 -4.503433 -1.894753 -1.337964 3 1 0 -6.189577 -1.275908 -1.034770 4 6 0 -4.706933 -0.614991 0.293418 5 1 0 -3.661166 -0.684365 0.542047 6 6 0 -8.757273 -1.312567 0.460382 7 1 0 -9.042296 -0.853966 -0.469229 8 1 0 -9.303378 -2.191908 0.743816 9 6 0 -7.792869 -0.823073 1.210756 10 1 0 -7.539317 -1.310938 2.136643 11 6 0 -5.497760 0.293940 1.208727 12 1 0 -5.046499 1.282610 1.168749 13 1 0 -5.375743 -0.052011 2.232986 14 6 0 -7.004380 0.429887 0.903826 15 1 0 -7.152214 0.726417 -0.128333 16 1 0 -7.390406 1.234068 1.526324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073653 0.000000 3 H 1.070757 1.821531 0.000000 4 C 1.315888 2.083414 2.097409 0.000000 5 H 2.064039 2.389329 3.037949 1.077153 0.000000 6 C 3.794459 4.654905 2.971513 4.113361 5.135330 7 H 3.916843 4.737005 2.938687 4.408413 5.477956 8 H 4.495361 5.240380 3.701105 4.880248 5.843624 9 C 3.312463 4.297076 2.796067 3.226113 4.187765 10 H 3.736839 4.650841 3.446866 3.450248 4.239738 11 C 2.534851 3.502099 2.824236 1.513060 2.185090 12 H 3.204907 4.083401 3.564847 2.117167 2.486140 13 H 3.230043 4.111972 3.583082 2.127481 2.489763 14 C 3.011010 4.084643 2.707728 2.596657 3.542530 15 H 2.898829 3.917879 2.399500 2.820752 3.824543 16 H 4.060308 5.131109 3.781688 3.484264 4.307716 6 7 8 9 10 6 C 0.000000 7 H 1.075049 0.000000 8 H 1.073222 1.824755 0.000000 9 C 1.316336 2.093889 2.091262 0.000000 10 H 2.072021 3.042751 2.414122 1.076832 0.000000 11 C 3.710163 4.086191 4.569279 2.552499 2.757647 12 H 4.583293 4.818124 5.511248 3.460956 3.725245 13 H 4.020680 4.624793 4.714138 2.735322 2.505040 14 C 2.511060 2.772482 3.490673 1.511896 2.199196 15 H 2.660875 2.487213 3.728910 2.145814 3.070957 16 H 3.080569 3.327289 4.001136 2.119761 2.621396 11 12 13 14 15 11 C 0.000000 12 H 1.087521 0.000000 13 H 1.087970 1.738453 0.000000 14 C 1.543163 2.151888 2.156700 0.000000 15 H 2.170710 2.534917 3.055753 1.084037 0.000000 16 H 2.137012 2.371522 2.492436 1.087762 1.747093 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443091 1.381009 -0.160468 2 1 0 -2.119406 2.206867 -0.045193 3 1 0 -0.481455 1.609247 -0.572397 4 6 0 -1.787028 0.165988 0.209658 5 1 0 -2.764381 0.008884 0.634342 6 6 0 2.286399 0.706022 0.021786 7 1 0 2.364527 1.017732 -1.004110 8 1 0 2.961631 1.172716 0.713207 9 6 0 1.412193 -0.198540 0.409436 10 1 0 1.367413 -0.485245 1.446433 11 6 0 -0.957161 -1.093839 0.093441 12 1 0 -1.510919 -1.803271 -0.517100 13 1 0 -0.871787 -1.546499 1.079082 14 6 0 0.455851 -0.930180 -0.504862 15 1 0 0.399728 -0.435172 -1.467646 16 1 0 0.851672 -1.928018 -0.680568 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7004686 2.3981538 1.8684714 ********************************************************************** 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 -- -11.17270 -11.17041 -11.16953 -11.16831 -11.15539 Alpha occ. eigenvalues -- -11.15113 -1.09935 -1.04625 -0.97692 -0.87551 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65623 -0.63294 -0.61761 Alpha occ. eigenvalues -- -0.57448 -0.55079 -0.54388 -0.48578 -0.47724 Alpha occ. eigenvalues -- -0.46972 -0.36522 -0.35143 Alpha virt. eigenvalues -- 0.18784 0.19984 0.27426 0.29065 0.30542 Alpha virt. eigenvalues -- 0.32661 0.34766 0.35552 0.36305 0.37388 Alpha virt. eigenvalues -- 0.39141 0.39763 0.42511 0.50955 0.52382 Alpha virt. eigenvalues -- 0.59566 0.61770 0.87420 0.88869 0.92701 Alpha virt. eigenvalues -- 0.96030 0.97489 1.02559 1.02895 1.05969 Alpha virt. eigenvalues -- 1.08889 1.09458 1.11623 1.12302 1.14122 Alpha virt. eigenvalues -- 1.20391 1.23744 1.29962 1.34393 1.34919 Alpha virt. eigenvalues -- 1.37246 1.37801 1.39579 1.41214 1.43921 Alpha virt. eigenvalues -- 1.45565 1.48265 1.57859 1.63410 1.67195 Alpha virt. eigenvalues -- 1.73031 1.77554 2.02158 2.05145 2.26912 Alpha virt. eigenvalues -- 2.57197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207957 0.396975 0.394857 0.547575 -0.045003 -0.001601 2 H 0.396975 0.469767 -0.021078 -0.052794 -0.002799 0.000015 3 H 0.394857 -0.021078 0.450758 -0.048603 0.002183 0.002510 4 C 0.547575 -0.052794 -0.048603 5.254030 0.404308 0.000093 5 H -0.045003 -0.002799 0.002183 0.404308 0.466371 0.000000 6 C -0.001601 0.000015 0.002510 0.000093 0.000000 5.197729 7 H -0.000025 0.000000 0.000275 -0.000004 0.000000 0.400345 8 H 0.000009 0.000000 0.000011 0.000000 0.000000 0.396759 9 C -0.003294 0.000031 0.001552 0.004362 -0.000058 0.546563 10 H -0.000007 0.000000 0.000087 0.000289 -0.000009 -0.039797 11 C -0.069256 0.002569 -0.003627 0.263845 -0.042558 0.001828 12 H 0.000788 -0.000055 0.000054 -0.050244 -0.000554 -0.000045 13 H 0.001093 -0.000053 0.000062 -0.049247 -0.000601 0.000102 14 C -0.002015 -0.000002 -0.001659 -0.071146 0.002198 -0.079116 15 H 0.001616 -0.000025 0.000410 -0.001168 0.000004 0.001947 16 H -0.000061 0.000000 0.000124 0.003431 -0.000030 -0.000596 7 8 9 10 11 12 1 C -0.000025 0.000009 -0.003294 -0.000007 -0.069256 0.000788 2 H 0.000000 0.000000 0.000031 0.000000 0.002569 -0.000055 3 H 0.000275 0.000011 0.001552 0.000087 -0.003627 0.000054 4 C -0.000004 0.000000 0.004362 0.000289 0.263845 -0.050244 5 H 0.000000 0.000000 -0.000058 -0.000009 -0.042558 -0.000554 6 C 0.400345 0.396759 0.546563 -0.039797 0.001828 -0.000045 7 H 0.472042 -0.021717 -0.055826 0.002296 0.000025 0.000000 8 H -0.021717 0.465353 -0.050905 -0.002192 -0.000067 0.000000 9 C -0.055826 -0.050905 5.271404 0.398272 -0.084691 0.003672 10 H 0.002296 -0.002192 0.398272 0.456229 -0.000979 -0.000016 11 C 0.000025 -0.000067 -0.084691 -0.000979 5.439410 0.388651 12 H 0.000000 0.000000 0.003672 -0.000016 0.388651 0.507705 13 H 0.000003 0.000000 -0.002432 0.002456 0.382879 -0.029110 14 C -0.001588 0.002575 0.264579 -0.040472 0.254147 -0.040408 15 H 0.002020 0.000043 -0.049027 0.002112 -0.039271 -0.001614 16 H 0.000127 -0.000071 -0.050427 0.000520 -0.046792 -0.002451 13 14 15 16 1 C 0.001093 -0.002015 0.001616 -0.000061 2 H -0.000053 -0.000002 -0.000025 0.000000 3 H 0.000062 -0.001659 0.000410 0.000124 4 C -0.049247 -0.071146 -0.001168 0.003431 5 H -0.000601 0.002198 0.000004 -0.000030 6 C 0.000102 -0.079116 0.001947 -0.000596 7 H 0.000003 -0.001588 0.002020 0.000127 8 H 0.000000 0.002575 0.000043 -0.000071 9 C -0.002432 0.264579 -0.049027 -0.050427 10 H 0.002456 -0.040472 0.002112 0.000520 11 C 0.382879 0.254147 -0.039271 -0.046792 12 H -0.029110 -0.040408 -0.001614 -0.002451 13 H 0.519144 -0.043142 0.003138 -0.000898 14 C -0.043142 5.445882 0.390950 0.388915 15 H 0.003138 0.390950 0.491453 -0.023220 16 H -0.000898 0.388915 -0.023220 0.501147 Mulliken charges: 1 1 C -0.429610 2 H 0.207451 3 H 0.222082 4 C -0.204725 5 H 0.216550 6 C -0.426735 7 H 0.202026 8 H 0.210200 9 C -0.193777 10 H 0.221211 11 C -0.446114 12 H 0.223626 13 H 0.216605 14 C -0.469699 15 H 0.220630 16 H 0.230280 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000077 4 C 0.011824 6 C -0.014510 9 C 0.027434 11 C -0.005883 14 C -0.018789 Electronic spatial extent (au): = 702.3027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.5200 Z= 0.0294 Tot= 0.5362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0982 YY= -37.8981 ZZ= -38.9856 XY= 1.4896 XZ= -0.7038 YZ= -0.9612 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4376 YY= 0.7626 ZZ= -0.3250 XY= 1.4896 XZ= -0.7038 YZ= -0.9612 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2872 YYY= 0.1519 ZZZ= 0.6330 XYY= -1.6973 XXY= 5.1641 XXZ= 4.5769 XZZ= 4.3011 YZZ= -1.6734 YYZ= -1.5541 XYZ= -0.5778 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.5040 YYYY= -260.8981 ZZZZ= -88.6384 XXXY= 16.2524 XXXZ= -5.1210 YYYX= -5.9796 YYYZ= -0.4027 ZZZX= -0.1275 ZZZY= -3.3080 XXYY= -137.9929 XXZZ= -116.5590 YYZZ= -60.3614 XXYZ= 2.5665 YYXZ= 0.1640 ZZXY= 5.1098 N-N= 2.209198287406D+02 E-N=-9.800688144987D+02 KE= 2.312719403799D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RHF|3-21G|C6H10|KL1111|17-Mar-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||gauche 5 ||0,1|C,-5.1591141398,-1.2864765453,-0.7439829193|H,-4.5034327885,-1.8 947525034,-1.3379642692|H,-6.1895765684,-1.2759075303,-1.0347697478|C, -4.7069334562,-0.614990529,0.2934184586|H,-3.6611662655,-0.6843650563, 0.5420469887|C,-8.7572728567,-1.312567484,0.4603822284|H,-9.0422960732 ,-0.8539657812,-0.4692287426|H,-9.3033775076,-2.1919078521,0.743816349 7|C,-7.7928690396,-0.8230730673,1.2107557696|H,-7.5393167385,-1.310937 5808,2.1366427175|C,-5.4977595961,0.2939401785,1.2087265502|H,-5.04649 88194,1.2826101096,1.1687485326|H,-5.3757434224,-0.0520114067,2.232986 4567|C,-7.0043804942,0.4298867886,0.9038256079|H,-7.1522135666,0.72641 67819,-0.1283327719|H,-7.3904061274,1.2340676477,1.5263238108||Version =EM64W-G09RevD.01|State=1-A|HF=-231.6891602|RMSD=9.235e-009|RMSF=2.489 e-005|Dipole=0.0588596,0.1465821,0.1398465|Quadrupole=-0.0357265,-0.42 18912,0.4576176,0.5544734,1.2300283,0.4890607|PG=C01 [X(C6H10)]||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 17 18:21:30 2015.