Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9012. 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 14-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexa ne\1.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.42311 -0.19378 4.00581 H -4.80943 -1.18906 4.07717 H -5.09355 0.64011 4.01227 C -3.12258 0.00434 3.98272 H -2.70128 1.00951 3.83593 H -2.41716 -0.81966 3.90083 C -5.09109 0.06721 1.86088 H -4.49774 -0.82288 1.88482 H -6.15746 -0.00411 1.80922 C -4.49662 1.28457 1.89578 H -5.08997 2.17466 1.87184 C -2.96184 1.38721 1.97014 H -2.49248 2.34838 1.99769 C -2.20367 0.26436 2.0008 H -2.66732 -0.69958 1.97351 H -1.13774 0.34202 2.05248 Add virtual bond connecting atoms C12 and H5 Dist= 3.63D+00. Add virtual bond connecting atoms C14 and H5 Dist= 3.86D+00. Add virtual bond connecting atoms H15 and H6 Dist= 3.68D+00. The following ModRedundant input section has been read: B 1 7 F B 4 14 F 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) 1.3157 estimate D2E/DX2 ! ! R4 R(1,7) 2.2616 Frozen ! ! R5 R(4,5) 1.0997 estimate D2E/DX2 ! ! R6 R(4,6) 1.0878 estimate D2E/DX2 ! ! R7 R(4,14) 2.2 Frozen ! ! R8 R(5,12) 1.9214 estimate D2E/DX2 ! ! R9 R(5,14) 2.0422 estimate D2E/DX2 ! ! R10 R(6,15) 1.9472 estimate D2E/DX2 ! ! R11 R(7,8) 1.07 estimate D2E/DX2 ! ! R12 R(7,9) 1.07 estimate D2E/DX2 ! ! R13 R(7,10) 1.3552 estimate D2E/DX2 ! ! R14 R(10,11) 1.07 estimate D2E/DX2 ! ! R15 R(10,12) 1.54 estimate D2E/DX2 ! ! R16 R(12,13) 1.07 estimate D2E/DX2 ! ! R17 R(12,14) 1.3552 estimate D2E/DX2 ! ! R18 R(14,15) 1.07 estimate D2E/DX2 ! ! R19 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.8748 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.1382 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.2408 estimate D2E/DX2 ! ! A5 A(1,4,6) 121.887 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.7146 estimate D2E/DX2 ! ! A7 A(4,5,12) 104.9125 estimate D2E/DX2 ! ! A8 A(4,5,14) 83.0958 estimate D2E/DX2 ! ! A9 A(4,6,15) 86.8181 estimate D2E/DX2 ! ! A10 A(8,7,9) 119.8865 estimate D2E/DX2 ! ! A11 A(8,7,10) 120.2269 estimate D2E/DX2 ! ! A12 A(9,7,10) 119.8865 estimate D2E/DX2 ! ! A13 A(7,10,11) 120.2269 estimate D2E/DX2 ! ! A14 A(7,10,12) 119.8865 estimate D2E/DX2 ! ! A15 A(11,10,12) 119.8865 estimate D2E/DX2 ! ! A16 A(5,12,10) 99.7261 estimate D2E/DX2 ! ! A17 A(5,12,13) 95.284 estimate D2E/DX2 ! ! A18 A(10,12,13) 119.8865 estimate D2E/DX2 ! ! A19 A(10,12,14) 120.2269 estimate D2E/DX2 ! ! A20 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A21 A(5,14,15) 104.2436 estimate D2E/DX2 ! ! A22 A(5,14,16) 99.9539 estimate D2E/DX2 ! ! A23 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A24 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A25 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! A26 A(6,15,14) 88.5468 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 175.4664 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 8.292 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -8.1819 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -175.3564 estimate D2E/DX2 ! ! D5 D(1,4,5,12) -74.4945 estimate D2E/DX2 ! ! D6 D(1,4,5,14) -108.123 estimate D2E/DX2 ! ! D7 D(6,4,5,12) 93.43 estimate D2E/DX2 ! ! D8 D(6,4,5,14) 59.8015 estimate D2E/DX2 ! ! D9 D(1,4,6,15) 85.1956 estimate D2E/DX2 ! ! D10 D(5,4,6,15) -82.6436 estimate D2E/DX2 ! ! D11 D(4,5,12,10) 59.7547 estimate D2E/DX2 ! ! D12 D(4,5,12,13) -178.6739 estimate D2E/DX2 ! ! D13 D(4,5,14,15) 6.2902 estimate D2E/DX2 ! ! D14 D(4,5,14,16) -118.2159 estimate D2E/DX2 ! ! D15 D(4,6,15,14) 66.0776 estimate D2E/DX2 ! ! D16 D(8,7,10,11) 180.0 estimate D2E/DX2 ! ! D17 D(8,7,10,12) 0.0 estimate D2E/DX2 ! ! D18 D(9,7,10,11) 0.0 estimate D2E/DX2 ! ! D19 D(9,7,10,12) 180.0 estimate D2E/DX2 ! ! D20 D(7,10,12,5) -78.0959 estimate D2E/DX2 ! ! D21 D(7,10,12,13) 180.0 estimate D2E/DX2 ! ! D22 D(7,10,12,14) 0.0 estimate D2E/DX2 ! ! D23 D(11,10,12,5) 101.9041 estimate D2E/DX2 ! ! D24 D(11,10,12,13) 0.0 estimate D2E/DX2 ! ! D25 D(11,10,12,14) 180.0 estimate D2E/DX2 ! ! D26 D(10,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(10,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! ! D30 D(5,14,15,6) -31.1326 estimate D2E/DX2 ! ! D31 D(12,14,15,6) -100.5485 estimate D2E/DX2 ! ! D32 D(16,14,15,6) 79.4515 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 87 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.423110 -0.193784 4.005813 2 1 0 -4.809430 -1.189055 4.077172 3 1 0 -5.093545 0.640108 4.012270 4 6 0 -3.122575 0.004339 3.982720 5 1 0 -2.701280 1.009507 3.835927 6 1 0 -2.417165 -0.819656 3.900829 7 6 0 -5.091086 0.067210 1.860883 8 1 0 -4.497738 -0.822883 1.884820 9 1 0 -6.157456 -0.004108 1.809217 10 6 0 -4.496619 1.284567 1.895779 11 1 0 -5.089967 2.174660 1.871842 12 6 0 -2.961844 1.387211 1.970140 13 1 0 -2.492482 2.348377 1.997693 14 6 0 -2.203668 0.264359 2.000802 15 1 0 -2.667317 -0.699583 1.973510 16 1 0 -1.137742 0.342019 2.052480 --------------------------------------------------------------------- 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 1.315742 2.068475 2.071183 0.000000 5 H 2.107479 3.055514 2.427032 1.099727 0.000000 6 H 2.103938 2.427032 3.050630 1.087785 1.852234 7 C 2.261644 2.563097 2.226361 2.895027 3.240354 8 H 2.213582 2.244468 2.649787 2.641317 3.223621 9 H 2.805168 2.892212 2.529894 3.732920 4.132810 10 C 2.577435 3.312874 2.291546 2.807544 2.657644 11 H 3.257001 4.031967 2.633685 3.610641 3.304699 12 C 2.962906 3.806613 3.045096 2.447172 1.921384 13 H 3.771268 4.712315 3.707053 3.135581 2.283698 14 C 3.025870 3.635068 3.540986 2.200000 2.042192 15 H 2.732928 3.041976 3.440624 2.177083 2.527991 16 H 3.859565 4.463727 4.424705 2.789161 2.463915 6 7 8 9 10 6 H 0.000000 7 C 3.478184 0.000000 8 H 2.897082 1.070000 0.000000 9 H 4.362308 1.070000 1.852234 0.000000 10 C 3.573809 1.355200 2.107479 2.103938 0.000000 11 H 4.497398 2.107479 3.055514 2.427032 1.070000 12 C 2.982364 2.507591 2.692725 3.489068 1.540000 13 H 3.696490 3.460518 3.753756 4.359099 2.271265 14 C 2.197902 2.897521 2.541320 3.967520 2.511867 15 H 1.947190 2.544663 1.836712 3.562547 2.699859 16 H 2.530376 3.967512 3.560152 5.037510 3.492135 11 12 13 14 15 11 H 0.000000 12 C 2.271265 0.000000 13 H 2.606327 1.070000 0.000000 14 C 3.463611 1.355200 2.103938 0.000000 15 H 3.760431 2.107479 3.053066 1.070000 0.000000 16 H 4.360193 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108112 1.202898 -0.261139 2 1 0 -1.715818 1.635524 0.505951 3 1 0 -1.557501 0.593476 -1.017152 4 6 0 0.177065 1.479961 -0.313429 5 1 0 0.836496 0.991540 -1.045547 6 1 0 0.678179 2.033588 0.477556 7 6 0 -1.221082 -0.876762 0.620501 8 1 0 -0.864194 -0.238150 1.401338 9 1 0 -2.239002 -1.206490 0.624811 10 6 0 -0.388282 -1.269408 -0.373903 11 1 0 -0.745169 -1.908019 -1.154741 12 6 0 1.076762 -0.794846 -0.380107 13 1 0 1.734300 -1.104861 -1.165240 14 6 0 1.536058 0.014067 0.605425 15 1 0 0.883262 0.327395 1.393195 16 1 0 2.554990 0.340539 0.595749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2686133 4.0313290 2.5896022 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6964176709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.152565913177 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0072 ********************************************************************** 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) Virtual (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 -- -1.09209 -0.95611 -0.94877 -0.80075 -0.73803 Alpha occ. eigenvalues -- -0.67584 -0.63364 -0.59844 -0.54176 -0.52374 Alpha occ. eigenvalues -- -0.51439 -0.46867 -0.44871 -0.43550 -0.42810 Alpha occ. eigenvalues -- -0.34187 -0.34054 Alpha virt. eigenvalues -- 0.01151 0.04857 0.07611 0.14885 0.18909 Alpha virt. eigenvalues -- 0.20812 0.21306 0.21436 0.21689 0.21900 Alpha virt. eigenvalues -- 0.22359 0.23183 0.23627 0.24487 0.24860 Alpha virt. eigenvalues -- 0.25059 0.25305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.318088 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860405 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.845889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.317997 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.831735 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855872 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.294163 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839600 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854499 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.133017 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862981 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.121204 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.863180 0.000000 0.000000 0.000000 14 C 0.000000 4.313550 0.000000 0.000000 15 H 0.000000 0.000000 0.836049 0.000000 16 H 0.000000 0.000000 0.000000 0.851773 Mulliken charges: 1 1 C -0.318088 2 H 0.139595 3 H 0.154111 4 C -0.317997 5 H 0.168265 6 H 0.144128 7 C -0.294163 8 H 0.160400 9 H 0.145501 10 C -0.133017 11 H 0.137019 12 C -0.121204 13 H 0.136820 14 C -0.313550 15 H 0.163951 16 H 0.148227 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024382 4 C -0.005604 7 C 0.011738 10 C 0.004003 12 C 0.015617 14 C -0.001371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2104 Y= -0.3466 Z= 0.2370 Tot= 0.4697 N-N= 1.456964176709D+02 E-N=-2.490417386361D+02 KE=-2.107207146481D+01 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 -0.016823163 -0.010745124 0.031534942 2 1 -0.010743994 -0.003942606 0.002567448 3 1 -0.012562604 0.000666093 0.015334536 4 6 0.028937842 -0.002350312 0.026163773 5 1 0.002354865 -0.003283870 0.040674494 6 1 0.002990410 0.000856493 0.014897919 7 6 0.003872112 0.028444846 -0.016638522 8 1 -0.003472344 -0.012563356 -0.010571621 9 1 -0.004611727 -0.006775764 -0.000982128 10 6 0.042930270 -0.007016142 -0.019072719 11 1 0.003615432 0.009317408 -0.000018524 12 6 -0.043418218 -0.007600699 -0.035243005 13 1 -0.004597203 0.009866376 -0.000879008 14 6 -0.000439589 0.024300096 -0.034287102 15 1 0.005844595 -0.013139013 -0.012558058 16 1 0.006123316 -0.006034428 -0.000922428 ------------------------------------------------------------------- Cartesian Forces: Max 0.043418218 RMS 0.017482227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055017557 RMS 0.013188621 Search for a local minimum. Step number 1 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00379 0.01144 0.01258 0.02463 0.02681 Eigenvalues --- 0.02681 0.02754 0.03203 0.03216 0.03415 Eigenvalues --- 0.04079 0.04399 0.05488 0.06978 0.09849 Eigenvalues --- 0.11167 0.12729 0.13285 0.15595 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17783 Eigenvalues --- 0.21373 0.28287 0.29395 0.32548 0.34547 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47967 0.53921 0.62714 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.65549033D-02 EMin= 3.78555532D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.08371118 RMS(Int)= 0.00443892 Iteration 2 RMS(Cart)= 0.00552873 RMS(Int)= 0.00094617 Iteration 3 RMS(Cart)= 0.00001801 RMS(Int)= 0.00094608 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00094608 Iteration 1 RMS(Cart)= 0.00017891 RMS(Int)= 0.00007303 Iteration 2 RMS(Cart)= 0.00003767 RMS(Int)= 0.00008040 Iteration 3 RMS(Cart)= 0.00002005 RMS(Int)= 0.00008879 Iteration 4 RMS(Cart)= 0.00001066 RMS(Int)= 0.00009414 Iteration 5 RMS(Cart)= 0.00000563 RMS(Int)= 0.00009719 Iteration 6 RMS(Cart)= 0.00000297 RMS(Int)= 0.00009884 Iteration 7 RMS(Cart)= 0.00000157 RMS(Int)= 0.00009973 Iteration 8 RMS(Cart)= 0.00000083 RMS(Int)= 0.00010021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00772 0.00000 0.01313 0.01313 2.03514 R2 2.02201 0.00848 0.00000 0.01444 0.01444 2.03644 R3 2.48639 0.05378 0.00000 0.05794 0.05813 2.54452 R4 4.27389 0.04317 0.00000 0.00000 0.00000 4.27389 R5 2.07818 0.00867 0.00000 0.00384 0.00315 2.08134 R6 2.05562 0.00030 0.00000 -0.00229 -0.00264 2.05297 R7 4.15740 0.02874 0.00000 0.00000 0.00000 4.15740 R8 3.63089 0.03810 0.00000 0.23165 0.22926 3.86015 R9 3.85918 0.01381 0.00000 0.03420 0.03491 3.89410 R10 3.67966 0.01376 0.00000 0.02024 0.01912 3.69878 R11 2.02201 0.00829 0.00000 0.01411 0.01411 2.03611 R12 2.02201 0.00510 0.00000 0.00867 0.00867 2.03068 R13 2.56096 -0.00778 0.00000 -0.00975 -0.00963 2.55132 R14 2.02201 0.00575 0.00000 0.00978 0.00978 2.03179 R15 2.91018 -0.05502 0.00000 -0.12158 -0.12191 2.78827 R16 2.02201 0.00682 0.00000 0.01161 0.01161 2.03362 R17 2.56096 -0.00485 0.00000 -0.00798 -0.00754 2.55342 R18 2.02201 0.01189 0.00000 0.01534 0.01537 2.03738 R19 2.02201 0.00562 0.00000 0.00956 0.00956 2.03157 A1 2.09241 -0.01253 0.00000 -0.04472 -0.04699 2.04542 A2 2.09221 0.00479 0.00000 0.01503 0.01280 2.10501 A3 2.09681 0.00697 0.00000 0.02255 0.02032 2.11713 A4 2.11605 0.00761 0.00000 0.01457 0.01319 2.12925 A5 2.12733 0.00229 0.00000 0.00561 0.00489 2.13222 A6 2.01960 -0.00916 0.00000 -0.00662 -0.00683 2.01277 A7 1.83107 0.00563 0.00000 -0.01132 -0.01292 1.81815 A8 1.45030 0.00698 0.00000 -0.01628 -0.01638 1.43391 A9 1.51526 0.00587 0.00000 -0.00080 -0.00146 1.51381 A10 2.09241 -0.01130 0.00000 -0.03899 -0.04020 2.05221 A11 2.09836 0.00955 0.00000 0.03294 0.03174 2.13009 A12 2.09241 0.00175 0.00000 0.00604 0.00484 2.09725 A13 2.09836 0.00835 0.00000 0.03257 0.03174 2.13010 A14 2.09241 -0.00017 0.00000 -0.00811 -0.00994 2.08248 A15 2.09241 -0.00818 0.00000 -0.02446 -0.02507 2.06735 A16 1.74055 0.00130 0.00000 -0.00906 -0.00962 1.73093 A17 1.66302 0.00580 0.00000 0.03616 0.03603 1.69905 A18 2.09241 -0.00867 0.00000 -0.02861 -0.02838 2.06404 A19 2.09836 0.00373 0.00000 0.00302 0.00158 2.09994 A20 2.09241 0.00495 0.00000 0.02559 0.02587 2.11828 A21 1.81939 -0.00334 0.00000 0.00688 0.00532 1.82472 A22 1.74452 -0.00100 0.00000 -0.00453 -0.00429 1.74024 A23 2.09836 0.00873 0.00000 0.03969 0.03833 2.13669 A24 2.09241 0.00002 0.00000 0.00085 -0.00009 2.09232 A25 2.09241 -0.00876 0.00000 -0.04054 -0.04120 2.05122 A26 1.54543 0.00091 0.00000 -0.00952 -0.00818 1.53725 D1 3.06247 0.00306 0.00000 0.05099 0.05105 3.11352 D2 0.14472 0.00013 0.00000 -0.02228 -0.02270 0.12202 D3 -0.14280 -0.01142 0.00000 -0.08006 -0.07964 -0.22244 D4 -3.06055 -0.01434 0.00000 -0.15333 -0.15339 3.06925 D5 -1.30017 -0.01177 0.00000 -0.07867 -0.07802 -1.37820 D6 -1.88710 -0.00585 0.00000 -0.04644 -0.04560 -1.93270 D7 1.63066 -0.00778 0.00000 -0.00839 -0.00777 1.62289 D8 1.04373 -0.00185 0.00000 0.02385 0.02466 1.06839 D9 1.48694 0.00835 0.00000 0.04094 0.03981 1.52676 D10 -1.44240 0.00364 0.00000 -0.03101 -0.03167 -1.47407 D11 1.04292 0.00505 0.00000 0.03929 0.03929 1.08221 D12 -3.11845 -0.00217 0.00000 0.01702 0.01698 -3.10147 D13 0.10978 -0.00636 0.00000 -0.01915 -0.02006 0.08972 D14 -2.06326 0.00501 0.00000 0.02480 0.02500 -2.03826 D15 1.15327 0.00212 0.00000 -0.00306 -0.00306 1.15021 D16 3.14159 -0.00646 0.00000 -0.04464 -0.04354 3.09806 D17 0.00000 -0.01158 0.00000 -0.13064 -0.13165 -0.13165 D18 0.00000 0.00320 0.00000 0.04917 0.05018 0.05018 D19 3.14159 -0.00193 0.00000 -0.03683 -0.03794 3.10366 D20 -1.36303 0.00779 0.00000 0.12461 0.12410 -1.23893 D21 3.14159 0.00265 0.00000 0.09568 0.09577 -3.04583 D22 0.00000 0.00203 0.00000 0.04980 0.05017 0.05017 D23 1.77856 0.00268 0.00000 0.03890 0.03916 1.81772 D24 0.00000 -0.00246 0.00000 0.00997 0.01082 0.01082 D25 -3.14159 -0.00308 0.00000 -0.03591 -0.03478 3.10682 D26 0.00000 0.00128 0.00000 0.08435 0.08714 0.08714 D27 3.14159 -0.00300 0.00000 0.00196 0.00254 -3.13906 D28 3.14159 0.00066 0.00000 0.03848 0.04010 -3.10149 D29 0.00000 -0.00362 0.00000 -0.04391 -0.04451 -0.04451 D30 -0.54337 0.00586 0.00000 0.01210 0.01248 -0.53088 D31 -1.75490 -0.00631 0.00000 -0.09083 -0.09138 -1.84628 D32 1.38669 -0.00203 0.00000 -0.00844 -0.00866 1.37803 Item Value Threshold Converged? Maximum Force 0.055851 0.000450 NO RMS Force 0.011391 0.000300 NO Maximum Displacement 0.346290 0.001800 NO RMS Displacement 0.086327 0.001200 NO Predicted change in Energy=-2.607833D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.462682 -0.270463 4.045237 2 1 0 -4.830764 -1.279264 4.126823 3 1 0 -5.172415 0.526407 4.195519 4 6 0 -3.140066 -0.026368 3.980665 5 1 0 -2.739554 0.993731 3.870838 6 1 0 -2.408060 -0.824611 3.895766 7 6 0 -5.040221 0.118893 1.893521 8 1 0 -4.476656 -0.799180 1.915090 9 1 0 -6.111863 0.044364 1.865836 10 6 0 -4.441327 1.324955 1.795963 11 1 0 -5.004960 2.238511 1.734869 12 6 0 -2.971005 1.410752 1.884595 13 1 0 -2.517244 2.386497 1.895033 14 6 0 -2.228196 0.288307 2.003424 15 1 0 -2.660486 -0.698361 1.958912 16 1 0 -1.157528 0.359118 2.069809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076950 0.000000 3 H 1.077639 1.838992 0.000000 4 C 1.346501 2.109400 2.117112 0.000000 5 H 2.144242 3.099225 2.498524 1.101397 0.000000 6 H 2.133283 2.475801 3.091401 1.086386 1.848480 7 C 2.261644 2.643171 2.341525 2.826280 3.157245 8 H 2.194827 2.290772 2.727933 2.578820 3.171278 9 H 2.751128 2.916379 2.557802 3.648162 4.036559 10 C 2.757725 3.516607 2.632496 2.879631 2.703858 11 H 3.453522 4.257526 3.002355 3.694741 3.353194 12 C 3.117685 3.965157 3.311894 2.547039 2.042704 13 H 3.932880 4.875558 3.975186 3.249568 2.427556 14 C 3.078011 3.706678 3.678369 2.200002 2.060667 15 H 2.789940 3.122081 3.579421 2.183818 2.554387 16 H 3.901632 4.517551 4.545981 2.780365 2.479768 6 7 8 9 10 6 H 0.000000 7 C 3.439107 0.000000 8 H 2.864055 1.077464 0.000000 9 H 4.312064 1.074588 1.840624 0.000000 10 C 3.628220 1.350102 2.127766 2.106060 0.000000 11 H 4.560273 2.125839 3.088552 2.461030 1.075175 12 C 3.059177 2.439392 2.674269 3.425253 1.475487 13 H 3.784980 3.392262 3.740085 4.290423 2.199723 14 C 2.202702 2.819267 2.499200 3.893753 2.452678 15 H 1.957310 2.517006 1.819493 3.531616 2.700325 16 H 2.509814 3.894110 3.518835 4.968513 3.433827 11 12 13 14 15 11 H 0.000000 12 C 2.201040 0.000000 13 H 2.497256 1.076145 0.000000 14 C 3.403798 1.351210 2.120779 0.000000 15 H 3.764568 2.133144 3.088843 1.078133 0.000000 16 H 4.295002 2.104504 2.447374 1.075058 1.841044 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 -1.697153 0.335202 -0.246002 2 1 0 -2.451395 0.371164 0.521883 3 1 0 -1.832311 -0.385488 -1.035713 4 6 0 -0.756011 1.294673 -0.328042 5 1 0 0.041139 1.266820 -1.087549 6 1 0 -0.650728 2.067738 0.427948 7 6 0 -0.457024 -1.362163 0.588303 8 1 0 -0.577842 -0.634637 1.373820 9 1 0 -1.108621 -2.216614 0.596955 10 6 0 0.538658 -1.277492 -0.319565 11 1 0 0.682895 -2.024379 -1.079404 12 6 0 1.391940 -0.074047 -0.345893 13 1 0 2.121346 0.016303 -1.131953 14 6 0 1.216095 0.906860 0.566614 15 1 0 0.516243 0.819141 1.382017 16 1 0 1.840243 1.781763 0.539505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4227481 3.8391352 2.5085499 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0435292809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.950575 0.011049 -0.000222 -0.310298 Ang= 36.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.130460571457 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0062 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 0.015739506 -0.000981076 0.026949822 2 1 -0.005345891 -0.000489509 -0.000333701 3 1 -0.004511781 -0.001304173 0.003659964 4 6 -0.007193550 -0.004000179 0.024253699 5 1 -0.001988221 -0.006052786 0.032783475 6 1 0.000255706 0.000218985 0.012441442 7 6 -0.008541007 0.015096542 -0.017604782 8 1 -0.003805840 -0.007477606 -0.008797264 9 1 -0.003280741 -0.005208687 0.000387381 10 6 0.016803799 -0.003645663 -0.004250085 11 1 -0.000671209 0.005360500 -0.001555329 12 6 -0.017069065 -0.001013750 -0.023997119 13 1 0.000123663 0.006343654 -0.001255192 14 6 0.010597342 0.015157053 -0.033236454 15 1 0.004672088 -0.007001254 -0.010388966 16 1 0.004215201 -0.005002052 0.000943110 ------------------------------------------------------------------- Cartesian Forces: Max 0.033236454 RMS 0.011802880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032028985 RMS 0.006832543 Search for a local minimum. Step number 2 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.21D-02 DEPred=-2.61D-02 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 5.0454D-01 1.3680D+00 Trust test= 8.48D-01 RLast= 4.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00402 0.01222 0.01310 0.02449 0.02591 Eigenvalues --- 0.02702 0.02802 0.03212 0.03255 0.03792 Eigenvalues --- 0.04199 0.04658 0.05402 0.06999 0.09460 Eigenvalues --- 0.10667 0.12546 0.13202 0.15112 0.15821 Eigenvalues --- 0.15974 0.16000 0.16000 0.16050 0.18426 Eigenvalues --- 0.21711 0.29144 0.31322 0.33357 0.34904 Eigenvalues --- 0.36733 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37488 0.48485 0.54384 0.68164 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.12568491D-02 EMin= 4.01560205D-03 Quartic linear search produced a step of 0.60334. Iteration 1 RMS(Cart)= 0.10248710 RMS(Int)= 0.02500454 Iteration 2 RMS(Cart)= 0.02596936 RMS(Int)= 0.00278033 Iteration 3 RMS(Cart)= 0.00046668 RMS(Int)= 0.00274842 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00274842 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00274842 Iteration 1 RMS(Cart)= 0.00054076 RMS(Int)= 0.00020428 Iteration 2 RMS(Cart)= 0.00010739 RMS(Int)= 0.00022467 Iteration 3 RMS(Cart)= 0.00005724 RMS(Int)= 0.00024834 Iteration 4 RMS(Cart)= 0.00003088 RMS(Int)= 0.00026378 Iteration 5 RMS(Cart)= 0.00001658 RMS(Int)= 0.00027272 Iteration 6 RMS(Cart)= 0.00000890 RMS(Int)= 0.00027769 Iteration 7 RMS(Cart)= 0.00000477 RMS(Int)= 0.00028040 Iteration 8 RMS(Cart)= 0.00000256 RMS(Int)= 0.00028187 Iteration 9 RMS(Cart)= 0.00000137 RMS(Int)= 0.00028266 Iteration 10 RMS(Cart)= 0.00000074 RMS(Int)= 0.00028308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03514 0.00226 0.00792 0.00496 0.01289 2.04803 R2 2.03644 0.00252 0.00871 0.00558 0.01429 2.05073 R3 2.54452 0.00175 0.03507 -0.01007 0.02599 2.57051 R4 4.27389 0.03203 0.00000 0.00000 0.00000 4.27389 R5 2.08134 -0.00226 0.00190 -0.04211 -0.04186 2.03948 R6 2.05297 0.00081 -0.00160 -0.01055 -0.01234 2.04063 R7 4.15740 0.02040 0.00000 0.00000 0.00000 4.15740 R8 3.86015 0.02476 0.13832 0.29701 0.42731 4.28746 R9 3.89410 0.01425 0.02106 0.07735 0.10245 3.99654 R10 3.69878 0.01257 0.01154 0.14259 0.15018 3.84896 R11 2.03611 0.00420 0.00851 0.01207 0.02058 2.05669 R12 2.03068 0.00362 0.00523 0.01136 0.01659 2.04726 R13 2.55132 0.00640 -0.00581 0.01911 0.01368 2.56501 R14 2.03179 0.00499 0.00590 0.01625 0.02215 2.05394 R15 2.78827 -0.00849 -0.07355 -0.00739 -0.08204 2.70623 R16 2.03362 0.00579 0.00701 0.01877 0.02578 2.05939 R17 2.55342 0.00208 -0.00455 0.01359 0.01016 2.56358 R18 2.03738 0.00582 0.00927 0.01453 0.02388 2.06126 R19 2.03157 0.00393 0.00577 0.01226 0.01803 2.04960 A1 2.04542 -0.00622 -0.02835 -0.03441 -0.06418 1.98124 A2 2.10501 0.00376 0.00772 0.02757 0.03391 2.13891 A3 2.11713 0.00232 0.01226 0.01320 0.02407 2.14120 A4 2.12925 -0.00393 0.00796 -0.05741 -0.05088 2.07836 A5 2.13222 0.00543 0.00295 0.02431 0.02821 2.16043 A6 2.01277 -0.00159 -0.00412 0.03208 0.02658 2.03935 A7 1.81815 0.00053 -0.00779 -0.06282 -0.07311 1.74504 A8 1.43391 0.00459 -0.00988 -0.02665 -0.03871 1.39520 A9 1.51381 0.00318 -0.00088 -0.03561 -0.03772 1.47609 A10 2.05221 -0.00799 -0.02426 -0.05549 -0.08669 1.96552 A11 2.13009 0.00526 0.01915 0.02940 0.04190 2.17200 A12 2.09725 0.00218 0.00292 0.01309 0.00934 2.10659 A13 2.13010 -0.00376 0.01915 -0.02768 -0.00877 2.12133 A14 2.08248 0.01251 -0.00600 0.07769 0.06777 2.15025 A15 2.06735 -0.00885 -0.01512 -0.05099 -0.06580 2.00155 A16 1.73093 0.00026 -0.00581 0.00481 -0.00091 1.73002 A17 1.69905 0.00204 0.02174 0.01088 0.03186 1.73090 A18 2.06404 -0.00563 -0.01712 -0.03808 -0.05466 2.00938 A19 2.09994 0.00802 0.00095 0.05141 0.04580 2.14573 A20 2.11828 -0.00245 0.01561 -0.01616 0.00066 2.11895 A21 1.82472 -0.00393 0.00321 0.01543 0.01224 1.83695 A22 1.74024 0.00039 -0.00259 -0.02414 -0.02661 1.71363 A23 2.13669 -0.00020 0.02313 0.02864 0.04492 2.18161 A24 2.09232 0.00476 -0.00005 0.02310 0.02118 2.11351 A25 2.05122 -0.00456 -0.02486 -0.05754 -0.08299 1.96823 A26 1.53725 0.00264 -0.00493 0.01071 0.00881 1.54606 D1 3.11352 -0.00140 0.03080 -0.03843 -0.00766 3.10586 D2 0.12202 -0.00057 -0.01369 -0.03256 -0.04649 0.07553 D3 -0.22244 -0.00293 -0.04805 -0.00301 -0.05082 -0.27326 D4 3.06925 -0.00210 -0.09255 0.00287 -0.08966 2.97959 D5 -1.37820 -0.00034 -0.04707 0.10201 0.05708 -1.32112 D6 -1.93270 0.00036 -0.02751 0.11463 0.09044 -1.84226 D7 1.62289 -0.00053 -0.00469 0.09653 0.09396 1.71685 D8 1.06839 0.00017 0.01488 0.10915 0.12732 1.19572 D9 1.52676 0.00142 0.02402 -0.07431 -0.05157 1.47518 D10 -1.47407 0.00244 -0.01911 -0.06157 -0.08337 -1.55743 D11 1.08221 0.00353 0.02370 0.03316 0.05665 1.13886 D12 -3.10147 -0.00174 0.01024 -0.00248 0.00774 -3.09373 D13 0.08972 -0.00476 -0.01210 -0.08171 -0.09468 -0.00495 D14 -2.03826 0.00151 0.01508 -0.01434 0.00188 -2.03638 D15 1.15021 -0.00234 -0.00185 -0.08451 -0.08914 1.06107 D16 3.09806 -0.00688 -0.02627 -0.17624 -0.20008 2.89798 D17 -0.13165 -0.00869 -0.07943 -0.19188 -0.27208 -0.40373 D18 0.05018 0.00061 0.03028 -0.00585 0.02519 0.07537 D19 3.10366 -0.00120 -0.02289 -0.02148 -0.04681 3.05685 D20 -1.23893 0.00147 0.07487 -0.03610 0.03885 -1.20008 D21 -3.04583 0.00058 0.05778 -0.04046 0.01849 -3.02734 D22 0.05017 -0.00121 0.03027 -0.11062 -0.07905 -0.02889 D23 1.81772 -0.00007 0.02362 -0.05030 -0.02630 1.79142 D24 0.01082 -0.00095 0.00653 -0.05465 -0.04667 -0.03585 D25 3.10682 -0.00275 -0.02098 -0.12482 -0.14421 2.96261 D26 0.08714 0.00228 0.05258 0.11855 0.17975 0.26689 D27 -3.13906 0.00198 0.00153 0.03287 0.03595 -3.10310 D28 -3.10149 0.00036 0.02419 0.04567 0.07489 -3.02660 D29 -0.04451 0.00006 -0.02685 -0.04002 -0.06891 -0.11341 D30 -0.53088 0.00535 0.00753 0.07054 0.07898 -0.45190 D31 -1.84628 0.00133 -0.05513 -0.05546 -0.11025 -1.95653 D32 1.37803 0.00120 -0.00523 0.02472 0.01889 1.39692 Item Value Threshold Converged? Maximum Force 0.018946 0.000450 NO RMS Force 0.004708 0.000300 NO Maximum Displacement 0.428042 0.001800 NO RMS Displacement 0.111127 0.001200 NO Predicted change in Energy=-1.675857D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.403385 -0.289500 4.012011 2 1 0 -4.819023 -1.290359 4.021155 3 1 0 -5.142002 0.487652 4.179772 4 6 0 -3.064685 -0.052518 4.056922 5 1 0 -2.710422 0.965904 4.011281 6 1 0 -2.316146 -0.830577 4.036911 7 6 0 -5.120850 0.145560 1.911772 8 1 0 -4.703166 -0.845769 1.746480 9 1 0 -6.203881 0.142176 1.938470 10 6 0 -4.435426 1.305136 1.744561 11 1 0 -4.943568 2.265018 1.702577 12 6 0 -3.006822 1.386811 1.801629 13 1 0 -2.599017 2.396596 1.760888 14 6 0 -2.216419 0.315119 2.060601 15 1 0 -2.539168 -0.725814 2.015089 16 1 0 -1.139044 0.417852 2.131780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083770 0.000000 3 H 1.085202 1.814056 0.000000 4 C 1.360256 2.147378 2.149912 0.000000 5 H 2.107644 3.088206 2.483887 1.079244 0.000000 6 H 2.156375 2.544807 3.121474 1.079855 1.839417 7 C 2.261644 2.569525 2.293751 2.978039 3.300161 8 H 2.352007 2.320610 2.809181 2.941430 3.518879 9 H 2.779874 2.882285 2.504072 3.792136 4.144795 10 C 2.772223 3.473704 2.664166 3.011507 2.868578 11 H 3.485806 4.246413 3.055307 3.800541 3.464787 12 C 3.105833 3.921429 3.320097 2.676073 2.268828 13 H 3.941879 4.861159 3.995227 3.389215 2.669000 14 C 2.992722 3.632475 3.616585 2.200002 2.114879 15 H 2.766472 3.088810 3.596261 2.213273 2.622216 16 H 3.832954 4.475485 4.496978 2.763243 2.510401 6 7 8 9 10 6 H 0.000000 7 C 3.651769 0.000000 8 H 3.308197 1.088354 0.000000 9 H 4.523736 1.083365 1.806943 0.000000 10 C 3.782524 1.357343 2.167505 2.125443 0.000000 11 H 4.683499 2.137123 3.120371 2.480019 1.086897 12 C 3.223403 2.453966 2.804467 3.433516 1.432075 13 H 3.959159 3.383721 3.865304 4.255466 2.136341 14 C 2.286561 2.913180 2.762289 3.993079 2.450308 15 H 2.036781 2.726728 2.183901 3.766881 2.791726 16 H 2.563916 3.997164 3.801073 5.076016 3.435600 11 12 13 14 15 11 H 0.000000 12 C 2.128860 0.000000 13 H 2.348964 1.089785 0.000000 14 C 3.371592 1.356586 2.137465 0.000000 15 H 3.850179 2.174269 3.133312 1.090770 0.000000 16 H 4.250957 2.129899 2.486867 1.084600 1.811611 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 -1.675267 -0.227359 -0.220671 2 1 0 -2.347322 -0.541380 0.569449 3 1 0 -1.581267 -0.952257 -1.022762 4 6 0 -1.214450 1.048148 -0.325665 5 1 0 -0.520703 1.291907 -1.115644 6 1 0 -1.422761 1.823237 0.396783 7 6 0 0.024727 -1.527471 0.510603 8 1 0 -0.276866 -1.091880 1.461296 9 1 0 -0.294050 -2.557418 0.404441 10 6 0 0.982566 -1.011386 -0.300927 11 1 0 1.405595 -1.588044 -1.119375 12 6 0 1.372809 0.366263 -0.275779 13 1 0 2.072560 0.663367 -1.056617 14 6 0 0.794173 1.282095 0.540774 15 1 0 0.168523 1.045309 1.402327 16 1 0 1.088939 2.325421 0.510091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2595714 3.8316665 2.4029499 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8454898082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984695 -0.010788 0.005326 -0.173869 Ang= -20.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.117082115575 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0056 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 0.016430339 -0.004397136 0.024081786 2 1 0.001040284 0.001448621 0.000100003 3 1 0.001863558 -0.001000994 0.002030577 4 6 -0.027387611 -0.006170735 0.008542078 5 1 0.004367719 0.002980770 0.023365984 6 1 -0.001016136 -0.000937521 0.008863753 7 6 -0.003860114 0.007741049 -0.026886642 8 1 0.000663590 0.003441953 0.002582309 9 1 0.000374102 -0.001046888 0.003110778 10 6 -0.011994010 -0.007557514 0.000776283 11 1 -0.004491058 0.001036929 -0.000430284 12 6 0.012416813 -0.004382424 -0.006849405 13 1 0.003456493 0.000191089 -0.001716483 14 6 0.008215100 0.005800109 -0.033817526 15 1 0.000894377 0.003369075 -0.006458646 16 1 -0.000973445 -0.000516381 0.002705436 ------------------------------------------------------------------- Cartesian Forces: Max 0.033817526 RMS 0.010195502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020229742 RMS 0.005024012 Search for a local minimum. Step number 3 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.34D-02 DEPred=-1.68D-02 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-01 DXNew= 8.4853D-01 2.2685D+00 Trust test= 7.98D-01 RLast= 7.56D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00433 0.01104 0.01386 0.02323 0.02488 Eigenvalues --- 0.02730 0.02939 0.03235 0.03456 0.03779 Eigenvalues --- 0.03982 0.05016 0.05235 0.07262 0.09169 Eigenvalues --- 0.10069 0.12717 0.13357 0.15539 0.15872 Eigenvalues --- 0.15951 0.16000 0.16021 0.16409 0.18749 Eigenvalues --- 0.24166 0.29851 0.31597 0.33481 0.35209 Eigenvalues --- 0.36640 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37303 0.37575 0.49105 0.55509 0.68466 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.35154062D-03 EMin= 4.32843881D-03 Quartic linear search produced a step of 0.09377. Iteration 1 RMS(Cart)= 0.06843631 RMS(Int)= 0.00676438 Iteration 2 RMS(Cart)= 0.00815542 RMS(Int)= 0.00130599 Iteration 3 RMS(Cart)= 0.00004131 RMS(Int)= 0.00130553 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00130553 Iteration 1 RMS(Cart)= 0.00020132 RMS(Int)= 0.00003535 Iteration 2 RMS(Cart)= 0.00001356 RMS(Int)= 0.00003653 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00003681 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00003692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04803 -0.00174 0.00121 -0.00371 -0.00250 2.04552 R2 2.05073 -0.00167 0.00134 -0.00340 -0.00206 2.04868 R3 2.57051 -0.01295 0.00244 -0.02617 -0.02342 2.54709 R4 4.27389 0.02023 0.00000 0.00000 0.00000 4.27389 R5 2.03948 0.00456 -0.00393 -0.01418 -0.01756 2.02191 R6 2.04063 -0.00065 -0.00116 -0.00452 -0.00508 2.03555 R7 4.15740 0.01622 0.00000 0.00000 0.00000 4.15740 R8 4.28746 0.01374 0.04007 0.22266 0.26099 4.54845 R9 3.99654 0.01138 0.00961 0.07150 0.08182 4.07836 R10 3.84896 0.00898 0.01408 0.08539 0.09897 3.94793 R11 2.05669 -0.00327 0.00193 -0.00546 -0.00353 2.05316 R12 2.04726 -0.00029 0.00156 0.00264 0.00419 2.05146 R13 2.56501 -0.00745 0.00128 -0.00613 -0.00461 2.56039 R14 2.05394 0.00303 0.00208 0.01324 0.01532 2.06926 R15 2.70623 0.01296 -0.00769 0.04648 0.03837 2.74460 R16 2.05939 0.00153 0.00242 0.00997 0.01239 2.07178 R17 2.56358 -0.00726 0.00095 -0.00730 -0.00650 2.55707 R18 2.06126 -0.00090 0.00224 -0.00447 -0.00284 2.05842 R19 2.04960 -0.00084 0.00169 0.00143 0.00312 2.05272 A1 1.98124 0.00082 -0.00602 -0.00627 -0.01248 1.96876 A2 2.13891 -0.00004 0.00318 0.00607 0.00906 2.14797 A3 2.14120 -0.00120 0.00226 -0.00628 -0.00421 2.13699 A4 2.07836 0.00422 -0.00477 -0.00201 -0.01250 2.06586 A5 2.16043 -0.00137 0.00265 0.00277 0.00024 2.16067 A6 2.03935 -0.00263 0.00249 0.01652 0.01453 2.05388 A7 1.74504 -0.00121 -0.00686 -0.06834 -0.07501 1.67003 A8 1.39520 0.00248 -0.00363 -0.03006 -0.03435 1.36085 A9 1.47609 0.00182 -0.00354 -0.01317 -0.01664 1.45945 A10 1.96552 0.00033 -0.00813 -0.00821 -0.01748 1.94804 A11 2.17200 -0.00244 0.00393 -0.00082 0.00200 2.17400 A12 2.10659 0.00327 0.00088 0.02993 0.02969 2.13628 A13 2.12133 -0.00029 -0.00082 -0.01638 -0.01710 2.10423 A14 2.15025 -0.00654 0.00636 -0.01322 -0.00841 2.14184 A15 2.00155 0.00677 -0.00617 0.02384 0.01777 2.01932 A16 1.73002 -0.00072 -0.00008 -0.00582 -0.00845 1.72157 A17 1.73090 -0.00017 0.00299 0.01844 0.02260 1.75350 A18 2.00938 0.00432 -0.00513 0.02654 0.02168 2.03106 A19 2.14573 -0.00208 0.00429 -0.02059 -0.01795 2.12778 A20 2.11895 -0.00206 0.00006 -0.00938 -0.00903 2.10991 A21 1.83695 -0.00219 0.00115 0.01789 0.01801 1.85497 A22 1.71363 -0.00186 -0.00249 -0.03395 -0.03683 1.67681 A23 2.18161 -0.00180 0.00421 -0.01698 -0.01575 2.16586 A24 2.11351 0.00198 0.00199 0.02321 0.02544 2.13895 A25 1.96823 0.00000 -0.00778 -0.01816 -0.02645 1.94178 A26 1.54606 0.00227 0.00083 -0.00086 -0.00111 1.54495 D1 3.10586 0.00128 -0.00072 0.08811 0.08666 -3.09067 D2 0.07553 -0.00097 -0.00436 -0.10291 -0.10658 -0.03105 D3 -0.27326 -0.00085 -0.00477 0.05250 0.04705 -0.22622 D4 2.97959 -0.00310 -0.00841 -0.13852 -0.14619 2.83340 D5 -1.32112 -0.00574 0.00535 -0.12382 -0.11799 -1.43911 D6 -1.84226 -0.00348 0.00848 -0.11425 -0.10478 -1.94704 D7 1.71685 -0.00360 0.00881 0.05330 0.06254 1.77940 D8 1.19572 -0.00134 0.01194 0.06287 0.07575 1.27147 D9 1.47518 0.00601 -0.00484 0.14312 0.13820 1.61338 D10 -1.55743 0.00340 -0.00782 -0.04290 -0.05223 -1.60967 D11 1.13886 -0.00491 0.00531 -0.04369 -0.03802 1.10084 D12 -3.09373 -0.00063 0.00073 -0.01256 -0.01151 -3.10524 D13 -0.00495 -0.00142 -0.00888 -0.04881 -0.05963 -0.06459 D14 -2.03638 -0.00007 0.00018 -0.02178 -0.02243 -2.05881 D15 1.06107 0.00156 -0.00836 -0.05333 -0.06144 0.99963 D16 2.89798 0.00202 -0.01876 0.03139 0.01274 2.91072 D17 -0.40373 0.00221 -0.02551 -0.01209 -0.03749 -0.44122 D18 0.07537 -0.00266 0.00236 -0.05055 -0.04830 0.02707 D19 3.05685 -0.00247 -0.00439 -0.09404 -0.09853 2.95831 D20 -1.20008 0.00027 0.00364 0.11018 0.11501 -1.08507 D21 -3.02734 -0.00040 0.00173 0.08452 0.08722 -2.94012 D22 -0.02889 0.00084 -0.00741 0.05730 0.05002 0.02113 D23 1.79142 -0.00004 -0.00247 0.06628 0.06424 1.85565 D24 -0.03585 -0.00072 -0.00438 0.04062 0.03644 0.00060 D25 2.96261 0.00053 -0.01352 0.01340 -0.00076 2.96185 D26 0.26689 -0.00097 0.01686 0.09815 0.11605 0.38294 D27 -3.10310 0.00007 0.00337 0.02833 0.03171 -3.07139 D28 -3.02660 0.00085 0.00702 0.07203 0.07957 -2.94703 D29 -0.11341 0.00190 -0.00646 0.00220 -0.00476 -0.11817 D30 -0.45190 0.00208 0.00741 0.04341 0.05140 -0.40050 D31 -1.95653 0.00001 -0.01034 -0.05395 -0.06272 -2.01925 D32 1.39692 -0.00121 0.00177 0.00600 0.00740 1.40432 Item Value Threshold Converged? Maximum Force 0.012673 0.000450 NO RMS Force 0.003582 0.000300 NO Maximum Displacement 0.274963 0.001800 NO RMS Displacement 0.073511 0.001200 NO Predicted change in Energy=-5.738623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.429065 -0.281899 4.036699 2 1 0 -4.893947 -1.259235 4.017018 3 1 0 -5.116914 0.504795 4.325276 4 6 0 -3.093429 -0.102184 4.014148 5 1 0 -2.713526 0.895594 4.084182 6 1 0 -2.380337 -0.909439 4.002734 7 6 0 -5.091621 0.146432 1.917126 8 1 0 -4.657862 -0.843714 1.807956 9 1 0 -6.171395 0.100900 2.019638 10 6 0 -4.433985 1.305100 1.670623 11 1 0 -4.981520 2.250033 1.591007 12 6 0 -2.988374 1.419707 1.751135 13 1 0 -2.578284 2.436140 1.725658 14 6 0 -2.202801 0.361130 2.056565 15 1 0 -2.502608 -0.678389 1.930001 16 1 0 -1.127358 0.448318 2.182133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082445 0.000000 3 H 1.084112 1.804588 0.000000 4 C 1.347861 2.140242 2.135349 0.000000 5 H 2.081302 3.066273 2.446859 1.069950 0.000000 6 H 2.142953 2.537872 3.097248 1.077168 1.837333 7 C 2.261644 2.534663 2.434799 2.907246 3.303438 8 H 2.309822 2.260165 2.892422 2.804389 3.462201 9 H 2.692728 2.733381 2.567300 3.673308 4.104965 10 C 2.849018 3.506130 2.855531 3.044610 2.992146 11 H 3.563327 4.267102 3.246601 3.869035 3.632385 12 C 3.192939 3.992764 3.463228 2.729180 2.406937 13 H 4.019209 4.926299 4.114942 3.456248 2.820320 14 C 3.048060 3.702868 3.695909 2.200003 2.158176 15 H 2.882120 3.226689 3.737895 2.241595 2.676266 16 H 3.856670 4.524349 4.529107 2.743131 2.516700 6 7 8 9 10 6 H 0.000000 7 C 3.579900 0.000000 8 H 3.163620 1.086487 0.000000 9 H 4.396087 1.085585 1.796633 0.000000 10 C 3.815809 1.354902 2.164806 2.142545 0.000000 11 H 4.750248 2.131576 3.118188 2.493652 1.095003 12 C 3.296109 2.464230 2.813094 3.455860 1.452381 13 H 4.051809 3.405332 3.884439 4.295372 2.173916 14 C 2.330974 2.900141 2.746048 3.977289 2.453205 15 H 2.089152 2.717257 2.165028 3.751710 2.780598 16 H 2.593849 3.984563 3.778070 5.058598 3.453911 11 12 13 14 15 11 H 0.000000 12 C 2.165113 0.000000 13 H 2.414190 1.096339 0.000000 14 C 3.392047 1.353144 2.134515 0.000000 15 H 3.851699 2.161012 3.122143 1.089267 0.000000 16 H 4.295367 2.143068 2.502997 1.086253 1.795648 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 -1.725741 -0.116249 -0.244784 2 1 0 -2.400093 -0.433746 0.540157 3 1 0 -1.756799 -0.764611 -1.113094 4 6 0 -1.152381 1.103252 -0.273165 5 1 0 -0.534746 1.355223 -1.109723 6 1 0 -1.336371 1.869106 0.461619 7 6 0 -0.095448 -1.488445 0.513012 8 1 0 -0.399528 -0.992949 1.430876 9 1 0 -0.569533 -2.459234 0.406669 10 6 0 0.947544 -1.101243 -0.260294 11 1 0 1.332836 -1.759626 -1.045860 12 6 0 1.444330 0.263354 -0.282423 13 1 0 2.155695 0.509755 -1.079420 14 6 0 0.905983 1.233233 0.492507 15 1 0 0.336580 1.042886 1.401380 16 1 0 1.226237 2.269787 0.438273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3369944 3.7019889 2.3507432 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3687483714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999349 0.004641 -0.001078 0.035774 Ang= 4.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112245981312 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0053 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 0.002364666 -0.007189588 0.020809281 2 1 0.000556079 -0.000064109 -0.000235699 3 1 0.000296234 0.000702221 -0.003812677 4 6 -0.013565244 -0.004991755 0.019739240 5 1 0.008116158 0.006073427 0.015560624 6 1 0.000662147 -0.001469777 0.002630596 7 6 -0.006124278 0.004024685 -0.021512297 8 1 0.001544869 0.002578085 0.000033823 9 1 0.001686575 0.001602197 -0.000614101 10 6 0.000108205 -0.001178935 0.006203728 11 1 0.000659275 -0.002081836 -0.000901979 12 6 -0.002849320 -0.001224014 -0.002069941 13 1 -0.001090272 -0.002982144 -0.001650999 14 6 0.010865051 0.002403807 -0.034629517 15 1 -0.000741863 0.002154643 -0.002464199 16 1 -0.002488282 0.001643093 0.002914117 ------------------------------------------------------------------- Cartesian Forces: Max 0.034629517 RMS 0.008433491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018350190 RMS 0.003725598 Search for a local minimum. Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.84D-03 DEPred=-5.74D-03 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 5.29D-01 DXNew= 1.4270D+00 1.5871D+00 Trust test= 8.43D-01 RLast= 5.29D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.01106 0.01569 0.01858 0.02434 Eigenvalues --- 0.02724 0.02905 0.03285 0.03400 0.03793 Eigenvalues --- 0.04645 0.04921 0.05499 0.07698 0.09089 Eigenvalues --- 0.10063 0.12650 0.13287 0.15416 0.15851 Eigenvalues --- 0.15940 0.15987 0.16006 0.16247 0.18890 Eigenvalues --- 0.24046 0.29588 0.31711 0.33718 0.35423 Eigenvalues --- 0.36876 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37249 0.38047 0.48837 0.54153 0.69769 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.83799035D-03 EMin= 4.61266807D-03 Quartic linear search produced a step of 0.06285. Iteration 1 RMS(Cart)= 0.05866732 RMS(Int)= 0.00233316 Iteration 2 RMS(Cart)= 0.00347655 RMS(Int)= 0.00064188 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00064186 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064186 Iteration 1 RMS(Cart)= 0.00020738 RMS(Int)= 0.00015805 Iteration 2 RMS(Cart)= 0.00009731 RMS(Int)= 0.00017648 Iteration 3 RMS(Cart)= 0.00005210 RMS(Int)= 0.00019902 Iteration 4 RMS(Cart)= 0.00002816 RMS(Int)= 0.00021376 Iteration 5 RMS(Cart)= 0.00001524 RMS(Int)= 0.00022232 Iteration 6 RMS(Cart)= 0.00000825 RMS(Int)= 0.00022711 Iteration 7 RMS(Cart)= 0.00000446 RMS(Int)= 0.00022974 Iteration 8 RMS(Cart)= 0.00000242 RMS(Int)= 0.00023117 Iteration 9 RMS(Cart)= 0.00000131 RMS(Int)= 0.00023195 Iteration 10 RMS(Cart)= 0.00000071 RMS(Int)= 0.00023237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04552 -0.00018 -0.00016 0.00027 0.00011 2.04564 R2 2.04868 -0.00069 -0.00013 -0.00067 -0.00080 2.04787 R3 2.54709 0.00254 -0.00147 0.00674 0.00546 2.55255 R4 4.27389 0.01835 0.00000 0.00000 0.00000 4.27389 R5 2.02191 0.00751 -0.00110 0.00972 0.00936 2.03128 R6 2.03555 0.00080 -0.00032 -0.00211 -0.00229 2.03326 R7 4.15740 0.01360 0.00000 0.00000 -0.00001 4.15739 R8 4.54845 0.00792 0.01640 0.19472 0.21116 4.75961 R9 4.07836 0.00974 0.00514 0.10323 0.11015 4.18851 R10 3.94793 0.00798 0.00622 0.11763 0.12525 4.07317 R11 2.05316 -0.00174 -0.00022 -0.00574 -0.00597 2.04720 R12 2.05146 -0.00180 0.00026 -0.00259 -0.00232 2.04913 R13 2.56039 -0.00614 -0.00029 -0.02013 -0.02033 2.54007 R14 2.06926 -0.00206 0.00096 0.00252 0.00348 2.07273 R15 2.74460 -0.00337 0.00241 -0.01870 -0.01649 2.72812 R16 2.07178 -0.00313 0.00078 -0.00217 -0.00139 2.07039 R17 2.55707 -0.00370 -0.00041 -0.01227 -0.01330 2.54377 R18 2.05842 -0.00053 -0.00018 -0.00390 -0.00389 2.05453 R19 2.05272 -0.00199 0.00020 -0.00370 -0.00350 2.04922 A1 1.96876 0.00068 -0.00078 -0.00378 -0.00469 1.96407 A2 2.14797 -0.00044 0.00057 0.00373 0.00419 2.15216 A3 2.13699 0.00047 -0.00026 0.00645 0.00607 2.14306 A4 2.06586 0.00482 -0.00079 0.03103 0.03045 2.09631 A5 2.16067 -0.00200 0.00001 -0.02021 -0.01972 2.14095 A6 2.05388 -0.00267 0.00091 -0.01316 -0.01466 2.03922 A7 1.67003 -0.00058 -0.00471 -0.07904 -0.08275 1.58728 A8 1.36085 0.00151 -0.00216 -0.04822 -0.05074 1.31011 A9 1.45945 0.00041 -0.00105 -0.03731 -0.03884 1.42061 A10 1.94804 0.00272 -0.00110 0.00751 0.00615 1.95419 A11 2.17400 -0.00225 0.00013 -0.01156 -0.01169 2.16231 A12 2.13628 -0.00059 0.00187 0.01138 0.01300 2.14928 A13 2.10423 -0.00027 -0.00107 0.01023 0.00870 2.11294 A14 2.14184 0.00030 -0.00053 -0.02125 -0.02293 2.11891 A15 2.01932 0.00037 0.00112 0.02328 0.02402 2.04334 A16 1.72157 0.00144 -0.00053 0.01259 0.01032 1.73189 A17 1.75350 -0.00094 0.00142 0.01808 0.02040 1.77391 A18 2.03106 -0.00043 0.00136 0.01566 0.01709 2.04815 A19 2.12778 0.00180 -0.00113 -0.02185 -0.02339 2.10439 A20 2.10991 -0.00104 -0.00057 0.00877 0.00836 2.11828 A21 1.85497 -0.00153 0.00113 0.01210 0.01179 1.86676 A22 1.67681 -0.00221 -0.00231 -0.05006 -0.05198 1.62482 A23 2.16586 -0.00016 -0.00099 -0.00080 -0.00296 2.16290 A24 2.13895 -0.00008 0.00160 0.00477 0.00693 2.14588 A25 1.94178 0.00106 -0.00166 -0.00847 -0.00968 1.93210 A26 1.54495 0.00248 -0.00007 -0.00393 -0.00370 1.54125 D1 -3.09067 -0.00126 0.00545 0.02155 0.02656 -3.06411 D2 -0.03105 0.00102 -0.00670 -0.01339 -0.01966 -0.05071 D3 -0.22622 0.00210 0.00296 0.05051 0.05305 -0.17317 D4 2.83340 0.00437 -0.00919 0.01557 0.00683 2.84023 D5 -1.43911 0.00032 -0.00742 0.05448 0.04719 -1.39192 D6 -1.94704 0.00154 -0.00659 0.06702 0.06015 -1.88689 D7 1.77940 -0.00183 0.00393 0.08776 0.09118 1.87057 D8 1.27147 -0.00060 0.00476 0.10031 0.10414 1.37561 D9 1.61338 0.00018 0.00869 -0.05005 -0.04195 1.57143 D10 -1.60967 0.00277 -0.00328 -0.08283 -0.08476 -1.69443 D11 1.10084 -0.00089 -0.00239 -0.04233 -0.04468 1.05616 D12 -3.10524 -0.00118 -0.00072 -0.01711 -0.01733 -3.12257 D13 -0.06459 -0.00162 -0.00375 -0.06023 -0.06361 -0.12820 D14 -2.05881 -0.00156 -0.00141 -0.03573 -0.03711 -2.09592 D15 0.99963 0.00153 -0.00386 -0.03219 -0.03823 0.96139 D16 2.91072 -0.00098 0.00080 -0.01855 -0.01749 2.89323 D17 -0.44122 0.00144 -0.00236 0.05589 0.05332 -0.38790 D18 0.02707 -0.00078 -0.00304 -0.05709 -0.05991 -0.03284 D19 2.95831 0.00164 -0.00619 0.01735 0.01090 2.96922 D20 -1.08507 -0.00308 0.00723 -0.08799 -0.07981 -1.16487 D21 -2.94012 -0.00268 0.00548 -0.12071 -0.11509 -3.05522 D22 0.02113 -0.00076 0.00314 -0.10365 -0.10084 -0.07971 D23 1.85565 -0.00085 0.00404 -0.01805 -0.01313 1.84252 D24 0.00060 -0.00044 0.00229 -0.05078 -0.04842 -0.04783 D25 2.96185 0.00147 -0.00005 -0.03371 -0.03417 2.92767 D26 0.38294 -0.00322 0.00729 0.03420 0.04121 0.42415 D27 -3.07139 0.00038 0.00199 0.01402 0.01659 -3.05480 D28 -2.94703 -0.00114 0.00500 0.05252 0.05674 -2.89029 D29 -0.11817 0.00246 -0.00030 0.03235 0.03212 -0.08605 D30 -0.40050 0.00149 0.00323 0.04256 0.04621 -0.35429 D31 -2.01925 0.00175 -0.00394 -0.02853 -0.03081 -2.05006 D32 1.40432 -0.00133 0.00046 -0.01229 -0.01132 1.39299 Item Value Threshold Converged? Maximum Force 0.005977 0.000450 NO RMS Force 0.002080 0.000300 NO Maximum Displacement 0.178873 0.001800 NO RMS Displacement 0.060572 0.001200 NO Predicted change in Energy=-2.893215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.413681 -0.236851 4.022207 2 1 0 -4.911091 -1.196413 3.961863 3 1 0 -5.091596 0.566480 4.285775 4 6 0 -3.070314 -0.097910 4.046394 5 1 0 -2.631041 0.874160 4.178837 6 1 0 -2.399475 -0.939108 4.052933 7 6 0 -5.063976 0.124274 1.886384 8 1 0 -4.585163 -0.833839 1.724028 9 1 0 -6.135891 0.025139 2.016755 10 6 0 -4.451373 1.307703 1.710486 11 1 0 -5.026102 2.240576 1.660488 12 6 0 -3.012926 1.423479 1.750638 13 1 0 -2.586898 2.430536 1.682220 14 6 0 -2.248634 0.358683 2.057335 15 1 0 -2.562467 -0.673173 1.920191 16 1 0 -1.172397 0.419552 2.175362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082505 0.000000 3 H 1.083687 1.801469 0.000000 4 C 1.350750 2.145300 2.141098 0.000000 5 H 2.106344 3.087552 2.482023 1.074905 0.000000 6 H 2.133339 2.526403 3.093304 1.075956 1.832325 7 C 2.261644 2.464792 2.439956 2.947830 3.425907 8 H 2.380637 2.290327 2.963093 2.868754 3.572386 9 H 2.656404 2.603031 2.555788 3.678633 4.204689 10 C 2.780489 3.398622 2.755252 3.056066 3.097471 11 H 3.477129 4.137928 3.114326 3.871199 3.734367 12 C 3.143062 3.918722 3.388545 2.754708 2.518678 13 H 3.990944 4.873746 4.065307 3.495147 2.942338 14 C 2.983758 3.624117 3.618226 2.199998 2.216466 15 H 2.834756 3.155667 3.678209 2.260437 2.738690 16 H 3.787826 4.447557 4.453712 2.714888 2.519567 6 7 8 9 10 6 H 0.000000 7 C 3.595036 0.000000 8 H 3.195640 1.083330 0.000000 9 H 4.363095 1.084355 1.796745 0.000000 10 C 3.839988 1.344145 2.145760 2.139246 0.000000 11 H 4.767951 2.128661 3.106525 2.503342 1.096844 12 C 3.355399 2.431700 2.751022 3.432067 1.443657 13 H 4.124308 3.390641 3.827657 4.300372 2.176654 14 C 2.385252 2.830251 2.644346 3.901751 2.423427 15 H 2.155430 2.625759 2.038527 3.642296 2.745143 16 H 2.622394 3.913449 3.663559 4.981665 3.428790 11 12 13 14 15 11 H 0.000000 12 C 2.174546 0.000000 13 H 2.446686 1.095603 0.000000 14 C 3.378363 1.346104 2.132536 0.000000 15 H 3.824510 2.151189 3.112915 1.087210 0.000000 16 H 4.293282 2.139114 2.507600 1.084399 1.786465 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 -1.637322 -0.416933 -0.253774 2 1 0 -2.194355 -0.902482 0.537284 3 1 0 -1.527096 -1.045031 -1.129971 4 6 0 -1.358852 0.904779 -0.261502 5 1 0 -0.863808 1.346614 -1.107158 6 1 0 -1.712709 1.577307 0.500189 7 6 0 0.205918 -1.462737 0.536032 8 1 0 -0.104933 -1.008819 1.469271 9 1 0 -0.132760 -2.489388 0.451709 10 6 0 1.098293 -0.911840 -0.304743 11 1 0 1.553829 -1.499526 -1.111080 12 6 0 1.366742 0.506590 -0.293066 13 1 0 2.043625 0.897110 -1.060965 14 6 0 0.659758 1.330689 0.502567 15 1 0 0.156681 1.012044 1.412185 16 1 0 0.774300 2.408886 0.485451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3780042 3.7287309 2.3999374 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7424143134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995814 -0.005117 -0.004438 -0.091154 Ang= -10.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.109386903756 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0052 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 0.003420050 -0.005596405 0.019664006 2 1 0.001472409 -0.000520702 0.000987444 3 1 0.001169027 0.000918230 -0.002510766 4 6 -0.014515269 -0.003520616 0.017656863 5 1 0.004853442 0.002726171 0.011449452 6 1 0.002157214 -0.001542776 0.001035045 7 6 -0.015042816 -0.005641548 -0.014764349 8 1 0.001464251 -0.000330983 0.000836677 9 1 0.000517339 0.001560249 -0.001906333 10 6 -0.001225355 0.010384932 -0.003775603 11 1 0.002074100 -0.002201805 0.000698975 12 6 -0.001522644 0.008585414 -0.001803384 13 1 -0.001470377 -0.002432173 0.000016168 14 6 0.019015941 -0.004904352 -0.029447508 15 1 -0.001416488 0.000320682 -0.000687546 16 1 -0.000950825 0.002195682 0.002550859 ------------------------------------------------------------------- Cartesian Forces: Max 0.029447508 RMS 0.008062607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019931487 RMS 0.003946603 Search for a local minimum. Step number 5 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.86D-03 DEPred=-2.89D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 2.4000D+00 1.3036D+00 Trust test= 9.88D-01 RLast= 4.35D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00534 0.01065 0.01147 0.02019 0.02422 Eigenvalues --- 0.02792 0.02831 0.03247 0.03362 0.03726 Eigenvalues --- 0.04616 0.04880 0.05560 0.07717 0.08936 Eigenvalues --- 0.10079 0.12952 0.13515 0.15014 0.15867 Eigenvalues --- 0.15953 0.15999 0.16140 0.16488 0.18780 Eigenvalues --- 0.24373 0.29020 0.31911 0.34453 0.35707 Eigenvalues --- 0.36677 0.37226 0.37230 0.37230 0.37231 Eigenvalues --- 0.37409 0.37769 0.50005 0.61901 0.72106 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.65167190D-03 EMin= 5.34154343D-03 Quartic linear search produced a step of 0.17697. Iteration 1 RMS(Cart)= 0.10380971 RMS(Int)= 0.00666539 Iteration 2 RMS(Cart)= 0.00873886 RMS(Int)= 0.00117849 Iteration 3 RMS(Cart)= 0.00003779 RMS(Int)= 0.00117801 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00117801 Iteration 1 RMS(Cart)= 0.00044921 RMS(Int)= 0.00025825 Iteration 2 RMS(Cart)= 0.00016343 RMS(Int)= 0.00028777 Iteration 3 RMS(Cart)= 0.00008595 RMS(Int)= 0.00032367 Iteration 4 RMS(Cart)= 0.00004634 RMS(Int)= 0.00034714 Iteration 5 RMS(Cart)= 0.00002504 RMS(Int)= 0.00036077 Iteration 6 RMS(Cart)= 0.00001353 RMS(Int)= 0.00036837 Iteration 7 RMS(Cart)= 0.00000732 RMS(Int)= 0.00037255 Iteration 8 RMS(Cart)= 0.00000395 RMS(Int)= 0.00037482 Iteration 9 RMS(Cart)= 0.00000214 RMS(Int)= 0.00037606 Iteration 10 RMS(Cart)= 0.00000116 RMS(Int)= 0.00037673 Iteration 11 RMS(Cart)= 0.00000062 RMS(Int)= 0.00037709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04564 -0.00027 0.00002 -0.00120 -0.00118 2.04446 R2 2.04787 -0.00066 -0.00014 -0.00315 -0.00329 2.04458 R3 2.55255 -0.00011 0.00097 -0.00053 0.00119 2.55374 R4 4.27389 0.01993 0.00000 0.00000 0.00000 4.27389 R5 2.03128 0.00523 0.00166 0.01569 0.01828 2.04955 R6 2.03326 0.00252 -0.00041 0.00436 0.00419 2.03745 R7 4.15739 0.01195 0.00000 0.00000 0.00000 4.15739 R8 4.75961 0.00612 0.03737 0.21117 0.24840 5.00802 R9 4.18851 0.00765 0.01949 0.14714 0.16924 4.35776 R10 4.07317 0.00559 0.02217 0.10827 0.13224 4.20541 R11 2.04720 0.00081 -0.00106 -0.00252 -0.00358 2.04362 R12 2.04913 -0.00088 -0.00041 -0.00444 -0.00486 2.04428 R13 2.54007 0.01042 -0.00360 0.00637 0.00318 2.54324 R14 2.07273 -0.00299 0.00062 -0.00604 -0.00542 2.06731 R15 2.72812 0.00641 -0.00292 0.01818 0.01450 2.74261 R16 2.07039 -0.00281 -0.00025 -0.00928 -0.00952 2.06087 R17 2.54377 0.00774 -0.00235 0.01035 0.00648 2.55025 R18 2.05453 0.00117 -0.00069 -0.00427 -0.00467 2.04986 R19 2.04922 -0.00054 -0.00062 -0.00438 -0.00500 2.04422 A1 1.96407 0.00182 -0.00083 0.01040 0.00912 1.97319 A2 2.15216 -0.00136 0.00074 -0.00386 -0.00356 2.14860 A3 2.14306 -0.00030 0.00107 0.00362 0.00425 2.14732 A4 2.09631 0.00445 0.00539 0.04484 0.05027 2.14658 A5 2.14095 -0.00115 -0.00349 -0.02762 -0.02975 2.11120 A6 2.03922 -0.00311 -0.00259 -0.02353 -0.02921 2.01001 A7 1.58728 0.00145 -0.01464 -0.06466 -0.07928 1.50800 A8 1.31011 0.00203 -0.00898 -0.06741 -0.07633 1.23378 A9 1.42061 0.00062 -0.00687 -0.04456 -0.05252 1.36810 A10 1.95419 0.00169 0.00109 0.01406 0.01511 1.96931 A11 2.16231 -0.00012 -0.00207 -0.01169 -0.01379 2.14852 A12 2.14928 -0.00171 0.00230 -0.00317 -0.00090 2.14838 A13 2.11294 -0.00269 0.00154 -0.01184 -0.00986 2.10308 A14 2.11891 0.00618 -0.00406 0.02080 0.01427 2.13319 A15 2.04334 -0.00350 0.00425 -0.00448 0.00030 2.04364 A16 1.73189 0.00120 0.00183 0.03458 0.03270 1.76459 A17 1.77391 0.00029 0.00361 0.01258 0.01778 1.79169 A18 2.04815 -0.00351 0.00302 -0.01169 -0.00800 2.04015 A19 2.10439 0.00590 -0.00414 0.02603 0.02027 2.12466 A20 2.11828 -0.00225 0.00148 -0.00916 -0.00752 2.11076 A21 1.86676 -0.00194 0.00209 0.00084 0.00058 1.86734 A22 1.62482 0.00028 -0.00920 -0.06070 -0.06814 1.55668 A23 2.16290 0.00003 -0.00052 0.00678 0.00502 2.16793 A24 2.14588 -0.00014 0.00123 -0.00533 -0.00324 2.14264 A25 1.93210 0.00120 -0.00171 0.00387 0.00271 1.93481 A26 1.54125 0.00184 -0.00066 -0.01785 -0.01671 1.52454 D1 -3.06411 0.00022 0.00470 0.06231 0.06640 -2.99770 D2 -0.05071 0.00183 -0.00348 0.00078 -0.00216 -0.05287 D3 -0.17317 0.00131 0.00939 0.11617 0.12502 -0.04815 D4 2.84023 0.00292 0.00121 0.05464 0.05645 2.89668 D5 -1.39192 0.00116 0.00835 0.00247 0.01203 -1.37989 D6 -1.88689 -0.00026 0.01064 0.02766 0.03741 -1.84948 D7 1.87057 -0.00047 0.01614 0.06118 0.07742 1.94799 D8 1.37561 -0.00188 0.01843 0.08637 0.10279 1.47840 D9 1.57143 0.00068 -0.00742 -0.05646 -0.06632 1.50510 D10 -1.69443 0.00277 -0.01500 -0.11135 -0.12424 -1.81866 D11 1.05616 0.00345 -0.00791 0.05800 0.04883 1.10499 D12 -3.12257 0.00020 -0.00307 0.06103 0.05791 -3.06465 D13 -0.12820 -0.00107 -0.01126 -0.00423 -0.01350 -0.14170 D14 -2.09592 -0.00208 -0.00657 0.01295 0.00657 -2.08935 D15 0.96139 0.00250 -0.00677 0.02394 0.01378 0.97518 D16 2.89323 0.00108 -0.00310 0.01732 0.01470 2.90793 D17 -0.38790 0.00075 0.00944 0.05580 0.06476 -0.32314 D18 -0.03284 0.00175 -0.01060 0.02051 0.01039 -0.02246 D19 2.96922 0.00142 0.00193 0.05900 0.06044 3.02966 D20 -1.16487 0.00070 -0.01412 0.09125 0.07844 -1.08643 D21 -3.05522 0.00084 -0.02037 0.05974 0.04054 -3.01468 D22 -0.07971 0.00155 -0.01785 0.09325 0.07548 -0.00424 D23 1.84252 0.00040 -0.00232 0.12759 0.12605 1.96857 D24 -0.04783 0.00055 -0.00857 0.09609 0.08815 0.04032 D25 2.92767 0.00126 -0.00605 0.12959 0.12309 3.05076 D26 0.42415 -0.00206 0.00729 0.00601 0.01392 0.43807 D27 -3.05480 0.00236 0.00294 0.02730 0.03230 -3.02250 D28 -2.89029 -0.00140 0.01004 0.04082 0.05036 -2.83993 D29 -0.08605 0.00303 0.00568 0.06211 0.06874 -0.01731 D30 -0.35429 0.00029 0.00818 -0.00348 0.00515 -0.34914 D31 -2.05006 0.00396 -0.00545 -0.05312 -0.05516 -2.10523 D32 1.39299 0.00021 -0.00200 -0.07047 -0.07055 1.32244 Item Value Threshold Converged? Maximum Force 0.010558 0.000450 NO RMS Force 0.002532 0.000300 NO Maximum Displacement 0.366791 0.001800 NO RMS Displacement 0.103214 0.001200 NO Predicted change in Energy=-3.073394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.354702 -0.322077 3.986902 2 1 0 -4.788631 -1.309783 3.905594 3 1 0 -5.091435 0.451647 4.157732 4 6 0 -3.024047 -0.105946 4.081110 5 1 0 -2.597544 0.868670 4.292128 6 1 0 -2.330172 -0.929857 4.127608 7 6 0 -5.140123 0.202023 1.931794 8 1 0 -4.671118 -0.772325 1.918125 9 1 0 -6.219167 0.147776 1.986387 10 6 0 -4.473907 1.342115 1.671806 11 1 0 -5.017887 2.272072 1.481953 12 6 0 -3.026376 1.424551 1.736687 13 1 0 -2.583459 2.415406 1.630105 14 6 0 -2.268770 0.357871 2.067550 15 1 0 -2.574931 -0.673713 1.930582 16 1 0 -1.200757 0.424858 2.225838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081882 0.000000 3 H 1.081945 1.804965 0.000000 4 C 1.351381 2.143312 2.142632 0.000000 5 H 2.144445 3.113828 2.532087 1.084578 0.000000 6 H 2.118470 2.497529 3.087723 1.078172 1.825720 7 C 2.261644 2.510974 2.240421 3.031861 3.532747 8 H 2.140719 2.062208 2.586622 2.799180 3.553655 9 H 2.774716 2.802547 2.465534 3.828972 4.353422 10 C 2.853667 3.481583 2.711845 3.162866 3.257450 11 H 3.666632 4.330852 3.237152 4.047960 3.965436 12 C 3.143028 3.909768 3.327532 2.799775 2.650128 13 H 4.023134 4.890569 4.066349 3.543834 3.078792 14 C 2.915022 3.536831 3.513558 2.199998 2.306026 15 H 2.742204 3.034093 3.543927 2.269104 2.820701 16 H 3.688716 4.324742 4.343997 2.654840 2.533286 6 7 8 9 10 6 H 0.000000 7 C 3.741467 0.000000 8 H 3.222834 1.081437 0.000000 9 H 4.568414 1.081786 1.802138 0.000000 10 C 3.973465 1.345826 2.137854 2.138069 0.000000 11 H 4.947288 2.121887 3.094971 2.492019 1.093974 12 C 3.427016 2.449606 2.750339 3.447669 1.451328 13 H 4.182399 3.395086 3.821374 4.299704 2.174279 14 C 2.430196 2.878781 2.659124 3.956812 2.447035 15 H 2.225408 2.710557 2.098542 3.736096 2.781481 16 H 2.593754 3.956605 3.683930 5.031755 3.444100 11 12 13 14 15 11 H 0.000000 12 C 2.179289 0.000000 13 H 2.443140 1.090563 0.000000 14 C 3.400696 1.349534 2.126932 0.000000 15 H 3.853174 2.155020 3.103710 1.084739 0.000000 16 H 4.305351 2.138116 2.495806 1.081756 1.783925 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 -1.424159 -0.889671 -0.207707 2 1 0 -1.819047 -1.482766 0.606400 3 1 0 -1.013714 -1.489823 -1.008930 4 6 0 -1.617330 0.443855 -0.310784 5 1 0 -1.334657 1.015442 -1.188105 6 1 0 -2.225835 0.973149 0.404775 7 6 0 0.684704 -1.377485 0.447861 8 1 0 0.083118 -1.089711 1.299205 9 1 0 0.799795 -2.449394 0.358281 10 6 0 1.401725 -0.498395 -0.276245 11 1 0 2.159238 -0.848827 -0.983458 12 6 0 1.139305 0.928600 -0.241982 13 1 0 1.688443 1.548312 -0.951722 14 6 0 0.154196 1.451120 0.518135 15 1 0 -0.241354 0.980532 1.411861 16 1 0 -0.126634 2.494938 0.476018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3941276 3.6591331 2.3224998 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3103875385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985958 -0.006980 0.010089 -0.166542 Ang= -19.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.109256190337 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0052 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 0.007144368 -0.000344294 0.025361457 2 1 0.001478273 -0.000644188 0.000784843 3 1 0.000408055 0.001314606 0.003914965 4 6 -0.013224502 -0.003807549 0.018427224 5 1 -0.001229709 -0.001485239 0.004614042 6 1 0.003406199 -0.000736050 0.000067644 7 6 -0.008643073 -0.000754079 -0.021744639 8 1 -0.000153606 -0.003270877 -0.004846492 9 1 0.000352784 0.001078632 0.000498020 10 6 0.002500373 0.005574589 -0.004690562 11 1 0.002018013 -0.000241409 0.001992431 12 6 -0.004591154 0.001476123 -0.000073748 13 1 -0.000905861 0.000212412 0.001314834 14 6 0.013264077 -0.000728174 -0.026026705 15 1 -0.002463241 0.000055176 -0.000437232 16 1 0.000639002 0.002300321 0.000843917 ------------------------------------------------------------------- Cartesian Forces: Max 0.026026705 RMS 0.007671062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025876275 RMS 0.004926616 Search for a local minimum. Step number 6 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.31D-04 DEPred=-3.07D-03 R= 4.25D-02 Trust test= 4.25D-02 RLast= 5.29D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00773 0.00852 0.01650 0.01962 0.02450 Eigenvalues --- 0.02685 0.02978 0.03158 0.03543 0.03796 Eigenvalues --- 0.04551 0.04854 0.05642 0.08219 0.08514 Eigenvalues --- 0.10311 0.13069 0.13856 0.15055 0.15979 Eigenvalues --- 0.15999 0.16082 0.16242 0.18470 0.20571 Eigenvalues --- 0.24806 0.30318 0.32992 0.34869 0.36031 Eigenvalues --- 0.36626 0.37226 0.37230 0.37230 0.37266 Eigenvalues --- 0.37353 0.37882 0.50111 0.57682 0.70808 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.22895131D-03 EMin= 7.73122440D-03 Quartic linear search produced a step of -0.48258. Iteration 1 RMS(Cart)= 0.09596400 RMS(Int)= 0.00426149 Iteration 2 RMS(Cart)= 0.00595903 RMS(Int)= 0.00076554 Iteration 3 RMS(Cart)= 0.00002160 RMS(Int)= 0.00076544 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00076544 Iteration 1 RMS(Cart)= 0.00021612 RMS(Int)= 0.00004006 Iteration 2 RMS(Cart)= 0.00001782 RMS(Int)= 0.00004164 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.00004232 Iteration 4 RMS(Cart)= 0.00000205 RMS(Int)= 0.00004269 Iteration 5 RMS(Cart)= 0.00000109 RMS(Int)= 0.00004291 Iteration 6 RMS(Cart)= 0.00000059 RMS(Int)= 0.00004303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04446 -0.00006 0.00057 -0.00083 -0.00026 2.04420 R2 2.04458 0.00128 0.00159 -0.00110 0.00049 2.04507 R3 2.55374 -0.00151 -0.00058 0.00412 0.00401 2.55775 R4 4.27389 0.02588 0.00000 0.00000 0.00000 4.27389 R5 2.04955 -0.00533 -0.00882 0.01071 0.00234 2.05189 R6 2.03745 0.00312 -0.00202 0.01436 0.01271 2.05016 R7 4.15739 0.01255 0.00000 0.00000 0.00000 4.15739 R8 5.00802 0.00474 -0.11988 0.14161 0.02054 5.02855 R9 4.35776 0.00714 -0.08167 0.13461 0.05301 4.41077 R10 4.20541 0.00599 -0.06382 0.07770 0.01368 4.21909 R11 2.04362 0.00294 0.00173 0.00338 0.00510 2.04872 R12 2.04428 -0.00038 0.00234 -0.00503 -0.00268 2.04159 R13 2.54324 0.00681 -0.00153 0.02151 0.02011 2.56335 R14 2.06731 -0.00155 0.00262 -0.01074 -0.00812 2.05919 R15 2.74261 -0.00461 -0.00700 0.00904 0.00159 2.74420 R16 2.06087 -0.00030 0.00460 -0.01143 -0.00684 2.05403 R17 2.55025 0.00056 -0.00313 0.01874 0.01561 2.56586 R18 2.04986 0.00178 0.00225 -0.00194 0.00015 2.05001 R19 2.04422 0.00090 0.00241 -0.00283 -0.00042 2.04380 A1 1.97319 0.00222 -0.00440 0.01636 0.01184 1.98503 A2 2.14860 -0.00116 0.00172 -0.01409 -0.01248 2.13612 A3 2.14732 -0.00167 -0.00205 -0.00521 -0.00737 2.13994 A4 2.14658 -0.00980 -0.02426 0.01896 -0.00655 2.14003 A5 2.11120 0.00776 0.01436 -0.00265 0.01013 2.12133 A6 2.01001 0.00197 0.01409 -0.03606 -0.02177 1.98824 A7 1.50800 0.00177 0.03826 -0.09920 -0.06327 1.44473 A8 1.23378 0.00346 0.03684 -0.05954 -0.02326 1.21051 A9 1.36810 0.00513 0.02534 -0.01275 0.01215 1.38024 A10 1.96931 0.00019 -0.00729 0.01332 0.00535 1.97465 A11 2.14852 0.00093 0.00666 -0.00865 -0.00266 2.14586 A12 2.14838 -0.00173 0.00044 -0.01583 -0.01605 2.13232 A13 2.10308 0.00351 0.00476 0.00040 0.00547 2.10855 A14 2.13319 -0.00317 -0.00689 0.00658 -0.00156 2.13163 A15 2.04364 -0.00028 -0.00015 -0.00876 -0.00850 2.03514 A16 1.76459 0.00219 -0.01578 0.02116 0.00324 1.76783 A17 1.79169 -0.00354 -0.00858 -0.00297 -0.01066 1.78103 A18 2.04015 0.00300 0.00386 -0.00692 -0.00226 2.03789 A19 2.12466 -0.00272 -0.00978 0.00255 -0.00825 2.11642 A20 2.11076 -0.00012 0.00363 0.00720 0.01123 2.12199 A21 1.86734 0.00005 -0.00028 0.01151 0.01049 1.87783 A22 1.55668 -0.00261 0.03288 -0.06040 -0.02642 1.53026 A23 2.16793 -0.00203 -0.00242 -0.01593 -0.01891 2.14901 A24 2.14264 0.00025 0.00156 0.00031 0.00246 2.14509 A25 1.93481 0.00277 -0.00131 0.02693 0.02525 1.96006 A26 1.52454 -0.00082 0.00806 -0.00529 0.00201 1.52655 D1 -2.99770 0.00090 -0.03205 0.11871 0.08656 -2.91114 D2 -0.05287 0.00066 0.00104 -0.01020 -0.00907 -0.06195 D3 -0.04815 -0.00301 -0.06033 0.10058 0.04017 -0.00799 D4 2.89668 -0.00325 -0.02724 -0.02833 -0.05547 2.84121 D5 -1.37989 -0.00512 -0.00581 -0.03010 -0.03509 -1.41498 D6 -1.84948 -0.00535 -0.01805 -0.04709 -0.06293 -1.91241 D7 1.94799 -0.00559 -0.03736 0.08889 0.05070 1.99869 D8 1.47840 -0.00582 -0.04961 0.07190 0.02286 1.50126 D9 1.50510 0.00650 0.03201 0.03517 0.06727 1.57237 D10 -1.81866 0.00494 0.05996 -0.07857 -0.01938 -1.83805 D11 1.10499 -0.00816 -0.02356 -0.06049 -0.08408 1.02091 D12 -3.06465 -0.00535 -0.02795 -0.06105 -0.08919 3.12934 D13 -0.14170 -0.00009 0.00652 -0.08029 -0.07533 -0.21703 D14 -2.08935 -0.00216 -0.00317 -0.09030 -0.09432 -2.18367 D15 0.97518 -0.00146 -0.00665 -0.04379 -0.04849 0.92669 D16 2.90793 -0.00478 -0.00710 -0.00736 -0.01404 2.89389 D17 -0.32314 -0.00388 -0.03125 -0.03207 -0.06359 -0.38673 D18 -0.02246 -0.00105 -0.00501 0.05977 0.05503 0.03257 D19 3.02966 -0.00015 -0.02917 0.03506 0.00548 3.03514 D20 -1.08643 -0.00582 -0.03786 -0.03737 -0.07432 -1.16075 D21 -3.01468 -0.00414 -0.01956 -0.04408 -0.06274 -3.07741 D22 -0.00424 -0.00281 -0.03642 -0.01930 -0.05556 -0.05980 D23 1.96857 -0.00476 -0.06083 -0.06087 -0.12124 1.84733 D24 0.04032 -0.00309 -0.04254 -0.06758 -0.10965 -0.06933 D25 3.05076 -0.00175 -0.05940 -0.04280 -0.10247 2.94829 D26 0.43807 -0.00637 -0.00672 -0.01396 -0.01978 0.41828 D27 -3.02250 -0.00182 -0.01559 0.03723 0.02277 -2.99973 D28 -2.83993 -0.00476 -0.02430 0.01076 -0.01335 -2.85328 D29 -0.01731 -0.00021 -0.03317 0.06194 0.02921 0.01189 D30 -0.34914 0.00053 -0.00248 0.04952 0.04690 -0.30225 D31 -2.10523 0.00236 0.02662 0.03830 0.06613 -2.03910 D32 1.32244 -0.00143 0.03405 -0.00434 0.03031 1.35275 Item Value Threshold Converged? Maximum Force 0.010616 0.000450 NO RMS Force 0.003341 0.000300 NO Maximum Displacement 0.375694 0.001800 NO RMS Displacement 0.097255 0.001200 NO Predicted change in Energy=-2.938084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.385106 -0.212257 4.001863 2 1 0 -4.879685 -1.172949 3.950598 3 1 0 -5.052312 0.609715 4.226282 4 6 0 -3.037801 -0.092000 4.049549 5 1 0 -2.542113 0.838604 4.308900 6 1 0 -2.391591 -0.962228 4.095548 7 6 0 -5.109461 0.111679 1.883985 8 1 0 -4.623662 -0.843432 1.719316 9 1 0 -6.185364 0.035656 1.945968 10 6 0 -4.478019 1.299880 1.712339 11 1 0 -5.043310 2.230035 1.660883 12 6 0 -3.031540 1.419652 1.758655 13 1 0 -2.620381 2.422045 1.671451 14 6 0 -2.244841 0.350881 2.045787 15 1 0 -2.558308 -0.675554 1.887666 16 1 0 -1.179532 0.433560 2.213107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081742 0.000000 3 H 1.082204 1.812096 0.000000 4 C 1.353502 2.137938 2.140536 0.000000 5 H 2.143642 3.104669 2.521966 1.085815 0.000000 6 H 2.131979 2.501205 3.093143 1.084896 1.819663 7 C 2.261644 2.444168 2.395342 3.003819 3.605539 8 H 2.380192 2.269966 2.929207 2.917120 3.723981 9 H 2.743920 2.680311 2.610207 3.787942 4.416044 10 C 2.745380 3.359467 2.669466 3.078004 3.271488 11 H 3.446478 4.104859 3.034270 3.888398 3.899238 12 C 3.086624 3.865466 3.290699 2.744691 2.660997 13 H 3.935050 4.819019 3.965601 3.485687 3.077263 14 C 2.953657 3.590650 3.564189 2.199998 2.334079 15 H 2.832255 3.145136 3.652547 2.290019 2.855751 16 H 3.727255 4.392138 4.368333 2.664938 2.532397 6 7 8 9 10 6 H 0.000000 7 C 3.664847 0.000000 8 H 3.262320 1.084137 0.000000 9 H 4.473162 1.080365 1.806400 0.000000 10 C 3.892300 1.356467 2.148266 2.137258 0.000000 11 H 4.811419 2.131099 3.102534 2.490152 1.089674 12 C 3.397640 2.458507 2.767300 3.449222 1.452168 13 H 4.169160 3.402717 3.831288 4.298757 2.170655 14 C 2.438711 2.879139 2.681745 3.954371 2.449259 15 H 2.232649 2.669856 2.078993 3.696587 2.760140 16 H 2.638351 3.956801 3.706288 5.028722 3.446925 11 12 13 14 15 11 H 0.000000 12 C 2.171059 0.000000 13 H 2.430548 1.086944 0.000000 14 C 3.392757 1.357796 2.137961 0.000000 15 H 3.830028 2.151855 3.105757 1.084820 0.000000 16 H 4.296633 2.146821 2.514659 1.081534 1.799186 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 -1.408948 -0.860758 -0.258313 2 1 0 -1.792769 -1.498397 0.526712 3 1 0 -1.077062 -1.401181 -1.135216 4 6 0 -1.579321 0.481953 -0.250096 5 1 0 -1.386730 1.101659 -1.120652 6 1 0 -2.161258 0.975509 0.521105 7 6 0 0.648409 -1.377543 0.526064 8 1 0 0.223072 -1.041187 1.464843 9 1 0 0.710442 -2.453394 0.449353 10 6 0 1.318531 -0.553426 -0.317601 11 1 0 1.924558 -0.957314 -1.128153 12 6 0 1.134896 0.886956 -0.298334 13 1 0 1.669012 1.458591 -1.052921 14 6 0 0.226678 1.470542 0.525181 15 1 0 -0.126960 1.007984 1.440503 16 1 0 -0.023771 2.521384 0.473011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2788539 3.7554618 2.3891465 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3653895537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 0.003218 -0.012208 0.014687 Ang= 2.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.107031169314 A.U. after 15 cycles NFock= 14 Conv=0.19D-08 -V/T= 1.0051 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 0.006998348 -0.002823929 0.018754564 2 1 0.000198198 -0.000062301 -0.000342792 3 1 0.000457068 0.000322259 -0.000096077 4 6 -0.008517296 -0.004844427 0.023541898 5 1 -0.001463886 -0.001259965 0.001519957 6 1 0.000153054 0.001210720 -0.002260582 7 6 -0.002340018 0.007303300 -0.020935125 8 1 0.000177310 -0.000024636 0.001841402 9 1 -0.000104572 0.000150676 0.001653855 10 6 0.003323583 -0.003376877 -0.001862727 11 1 0.000302036 0.000255483 0.000301257 12 6 -0.003661523 -0.005557758 -0.001474982 13 1 0.000444504 0.000748069 0.001730738 14 6 0.005012894 0.006545828 -0.022125657 15 1 -0.000748829 -0.000205312 -0.000133852 16 1 -0.000230872 0.001618871 -0.000111876 ------------------------------------------------------------------- Cartesian Forces: Max 0.023541898 RMS 0.006789308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018064661 RMS 0.003226853 Search for a local minimum. Step number 7 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -2.23D-03 DEPred=-2.94D-03 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 1.2000D+00 1.1083D+00 Trust test= 7.57D-01 RLast= 3.69D-01 DXMaxT set to 1.11D+00 ITU= 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00785 0.00923 0.01575 0.01954 0.02518 Eigenvalues --- 0.02935 0.03060 0.03140 0.03624 0.03839 Eigenvalues --- 0.04753 0.05162 0.05763 0.08137 0.08302 Eigenvalues --- 0.10411 0.13003 0.13947 0.15028 0.15934 Eigenvalues --- 0.16000 0.16015 0.16219 0.18226 0.20244 Eigenvalues --- 0.25158 0.30394 0.32797 0.35478 0.36136 Eigenvalues --- 0.36469 0.37220 0.37229 0.37230 0.37275 Eigenvalues --- 0.37311 0.37686 0.50811 0.62707 0.72074 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.64125420D-04 EMin= 7.84713868D-03 Quartic linear search produced a step of -0.15815. Iteration 1 RMS(Cart)= 0.02222442 RMS(Int)= 0.00040667 Iteration 2 RMS(Cart)= 0.00054898 RMS(Int)= 0.00013776 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00013776 Iteration 1 RMS(Cart)= 0.00005072 RMS(Int)= 0.00002229 Iteration 2 RMS(Cart)= 0.00001408 RMS(Int)= 0.00002471 Iteration 3 RMS(Cart)= 0.00000718 RMS(Int)= 0.00002761 Iteration 4 RMS(Cart)= 0.00000384 RMS(Int)= 0.00002950 Iteration 5 RMS(Cart)= 0.00000206 RMS(Int)= 0.00003059 Iteration 6 RMS(Cart)= 0.00000111 RMS(Int)= 0.00003119 Iteration 7 RMS(Cart)= 0.00000060 RMS(Int)= 0.00003153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04420 -0.00002 0.00004 -0.00028 -0.00023 2.04396 R2 2.04507 -0.00006 -0.00008 -0.00005 -0.00013 2.04494 R3 2.55775 -0.00191 -0.00063 -0.00359 -0.00432 2.55343 R4 4.27389 0.01806 0.00000 0.00000 0.00000 4.27389 R5 2.05189 -0.00158 -0.00037 -0.00699 -0.00745 2.04445 R6 2.05016 -0.00153 -0.00201 0.00365 0.00161 2.05177 R7 4.15739 0.01176 0.00000 0.00000 0.00001 4.15740 R8 5.02855 0.00463 -0.00325 0.07397 0.07083 5.09939 R9 4.41077 0.00457 -0.00838 0.04942 0.04085 4.45162 R10 4.21909 0.00432 -0.00216 0.00290 0.00062 4.21971 R11 2.04872 -0.00018 -0.00081 0.00170 0.00090 2.04962 R12 2.04159 0.00019 0.00042 -0.00043 -0.00001 2.04159 R13 2.56335 -0.00595 -0.00318 -0.00053 -0.00375 2.55961 R14 2.05919 0.00005 0.00128 -0.00206 -0.00077 2.05841 R15 2.74420 -0.00719 -0.00025 -0.01785 -0.01801 2.72619 R16 2.05403 0.00072 0.00108 -0.00041 0.00067 2.05470 R17 2.56586 -0.00575 -0.00247 -0.00309 -0.00551 2.56035 R18 2.05001 0.00155 -0.00002 -0.00045 -0.00052 2.04949 R19 2.04380 -0.00012 0.00007 -0.00013 -0.00007 2.04374 A1 1.98503 0.00053 -0.00187 0.00780 0.00591 1.99094 A2 2.13612 0.00010 0.00197 -0.00097 0.00099 2.13711 A3 2.13994 -0.00058 0.00117 -0.00395 -0.00280 2.13715 A4 2.14003 -0.00022 0.00104 -0.01195 -0.01079 2.12924 A5 2.12133 0.00065 -0.00160 0.00851 0.00705 2.12838 A6 1.98824 0.00013 0.00344 -0.00214 0.00152 1.98976 A7 1.44473 0.00327 0.01001 -0.02744 -0.01715 1.42758 A8 1.21051 0.00387 0.00368 -0.02110 -0.01742 1.19309 A9 1.38024 0.00208 -0.00192 0.00872 0.00701 1.38725 A10 1.97465 -0.00002 -0.00085 0.00389 0.00283 1.97748 A11 2.14586 0.00064 0.00042 0.00536 0.00557 2.15143 A12 2.13232 0.00004 0.00254 -0.00098 0.00135 2.13367 A13 2.10855 0.00103 -0.00087 0.00232 0.00121 2.10976 A14 2.13163 -0.00150 0.00025 -0.00288 -0.00253 2.12910 A15 2.03514 0.00036 0.00134 -0.00453 -0.00344 2.03170 A16 1.76783 0.00032 -0.00051 0.01008 0.01007 1.77790 A17 1.78103 -0.00020 0.00169 -0.01133 -0.00979 1.77124 A18 2.03789 -0.00045 0.00036 -0.00209 -0.00185 2.03604 A19 2.11642 0.00139 0.00130 -0.00131 0.00020 2.11661 A20 2.12199 -0.00091 -0.00178 0.00242 0.00053 2.12252 A21 1.87783 -0.00282 -0.00166 0.00417 0.00278 1.88062 A22 1.53026 -0.00034 0.00418 -0.02279 -0.01885 1.51141 A23 2.14901 0.00120 0.00299 -0.00711 -0.00395 2.14506 A24 2.14509 -0.00202 -0.00039 -0.00689 -0.00741 2.13769 A25 1.96006 0.00109 -0.00399 0.01429 0.01031 1.97036 A26 1.52655 0.00158 -0.00032 -0.00813 -0.00852 1.51804 D1 -2.91114 -0.00143 -0.01369 0.01590 0.00226 -2.90888 D2 -0.06195 0.00093 0.00143 -0.00813 -0.00675 -0.06870 D3 -0.00799 -0.00107 -0.00635 0.03226 0.02597 0.01798 D4 2.84121 0.00129 0.00877 0.00823 0.01695 2.85816 D5 -1.41498 -0.00271 0.00555 -0.02090 -0.01544 -1.43042 D6 -1.91241 -0.00042 0.00995 -0.01659 -0.00691 -1.91932 D7 1.99869 -0.00500 -0.00802 -0.00035 -0.00815 1.99055 D8 1.50126 -0.00271 -0.00362 0.00396 0.00038 1.50164 D9 1.57237 0.00205 -0.01064 -0.00066 -0.01117 1.56120 D10 -1.83805 0.00416 0.00307 -0.02450 -0.02156 -1.85961 D11 1.02091 0.00075 0.01330 -0.00544 0.00790 1.02881 D12 3.12934 0.00031 0.01410 -0.00807 0.00602 3.13536 D13 -0.21703 0.00037 0.01191 -0.00848 0.00351 -0.21351 D14 -2.18367 -0.00041 0.01492 -0.01645 -0.00144 -2.18511 D15 0.92669 0.00098 0.00767 -0.00492 0.00271 0.92939 D16 2.89389 0.00201 0.00222 0.03154 0.03373 2.92762 D17 -0.38673 0.00111 0.01006 -0.01361 -0.00348 -0.39021 D18 0.03257 -0.00098 -0.00870 -0.00647 -0.01524 0.01732 D19 3.03514 -0.00188 -0.00087 -0.05162 -0.05246 2.98268 D20 -1.16075 0.00071 0.01175 0.03349 0.04509 -1.11566 D21 -3.07741 0.00093 0.00992 0.04163 0.05134 -3.02608 D22 -0.05980 0.00114 0.00879 0.03299 0.04169 -0.01811 D23 1.84733 -0.00009 0.01917 -0.00936 0.00980 1.85713 D24 -0.06933 0.00013 0.01734 -0.00121 0.01604 -0.05328 D25 2.94829 0.00034 0.01621 -0.00986 0.00639 2.95468 D26 0.41828 -0.00192 0.00313 0.00318 0.00617 0.42445 D27 -2.99973 -0.00054 -0.00360 0.00669 0.00285 -2.99688 D28 -2.85328 -0.00166 0.00211 -0.00622 -0.00414 -2.85742 D29 0.01189 -0.00028 -0.00462 -0.00271 -0.00745 0.00444 D30 -0.30225 0.00056 -0.00742 0.00342 -0.00401 -0.30626 D31 -2.03910 0.00011 -0.01046 -0.01510 -0.02596 -2.06506 D32 1.35275 -0.00069 -0.00479 -0.01563 -0.02062 1.33213 Item Value Threshold Converged? Maximum Force 0.007487 0.000450 NO RMS Force 0.001510 0.000300 NO Maximum Displacement 0.093529 0.001800 NO RMS Displacement 0.022316 0.001200 NO Predicted change in Energy=-4.663554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.381561 -0.220207 4.002901 2 1 0 -4.877189 -1.178714 3.928651 3 1 0 -5.045655 0.603768 4.228871 4 6 0 -3.036434 -0.101386 4.050850 5 1 0 -2.552416 0.823582 4.334769 6 1 0 -2.383771 -0.968574 4.080299 7 6 0 -5.104331 0.120366 1.887092 8 1 0 -4.620104 -0.842917 1.768810 9 1 0 -6.178429 0.050245 1.979716 10 6 0 -4.472267 1.300192 1.679402 11 1 0 -5.033742 2.231303 1.614004 12 6 0 -3.036274 1.420326 1.747962 13 1 0 -2.626901 2.425140 1.677352 14 6 0 -2.254709 0.354357 2.045554 15 1 0 -2.566077 -0.670410 1.874842 16 1 0 -1.193165 0.446217 2.230825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081618 0.000000 3 H 1.082136 1.815422 0.000000 4 C 1.351215 2.136339 2.136797 0.000000 5 H 2.131996 3.094947 2.505150 1.081874 0.000000 6 H 2.134762 2.506849 3.095151 1.085749 1.817971 7 C 2.261644 2.430466 2.391871 3.001203 3.605261 8 H 2.331487 2.200856 2.885462 2.874993 3.692790 9 H 2.719403 2.646113 2.578422 3.766260 4.392300 10 C 2.778217 3.371655 2.704362 3.106413 3.311187 11 H 3.484547 4.124357 3.080023 3.920318 3.942236 12 C 3.096109 3.859972 3.295343 2.760235 2.698479 13 H 3.935082 4.808317 3.959547 3.490636 3.103610 14 C 2.947003 3.574040 3.552247 2.200002 2.355697 15 H 2.833249 3.133328 3.648738 2.297832 2.878097 16 H 3.708132 4.369788 4.342660 2.647641 2.533091 6 7 8 9 10 6 H 0.000000 7 C 3.660246 0.000000 8 H 3.218689 1.084611 0.000000 9 H 4.455319 1.080362 1.808478 0.000000 10 C 3.908123 1.354485 2.150061 2.136245 0.000000 11 H 4.831581 2.129698 3.105782 2.490194 1.089265 12 C 3.401823 2.446653 2.762466 3.435690 1.442639 13 H 4.165400 3.390226 3.829023 4.283095 2.161224 14 C 2.430430 2.863600 2.665547 3.936038 2.438490 15 H 2.232976 2.658611 2.063984 3.685027 2.748641 16 H 2.615288 3.939741 3.690425 5.007265 3.433053 11 12 13 14 15 11 H 0.000000 12 C 2.159978 0.000000 13 H 2.415465 1.087301 0.000000 14 C 3.381151 1.354878 2.135940 0.000000 15 H 3.818029 2.146709 3.102439 1.084546 0.000000 16 H 4.279841 2.139883 2.505607 1.081499 1.805123 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 -1.424725 -0.846090 -0.258368 2 1 0 -1.795329 -1.480239 0.535612 3 1 0 -1.096362 -1.385437 -1.137174 4 6 0 -1.583837 0.495689 -0.248560 5 1 0 -1.405848 1.100505 -1.127747 6 1 0 -2.148436 1.001607 0.528695 7 6 0 0.632891 -1.377771 0.515300 8 1 0 0.165305 -1.044037 1.435282 9 1 0 0.662533 -2.453211 0.416662 10 6 0 1.338150 -0.557483 -0.299787 11 1 0 1.954123 -0.961332 -1.102271 12 6 0 1.150150 0.872838 -0.292980 13 1 0 1.678553 1.437935 -1.056969 14 6 0 0.238638 1.458555 0.520517 15 1 0 -0.109970 1.001501 1.440198 16 1 0 -0.012165 2.508271 0.450984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3330586 3.7237945 2.3811617 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4520966135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000470 0.001375 0.004324 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.106544079811 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0051 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 0.004711258 -0.003142359 0.017595352 2 1 -0.000061998 -0.000197611 0.000499652 3 1 0.000097275 0.000146908 0.000424923 4 6 -0.006707730 -0.005765037 0.023324213 5 1 0.000459882 0.000604286 0.001006253 6 1 -0.000383938 0.001401352 -0.002021530 7 6 -0.004681930 0.004383609 -0.018664257 8 1 -0.000180155 0.000254571 -0.000423349 9 1 -0.000363729 0.000074170 -0.000171021 10 6 -0.002569835 -0.001846948 0.000932686 11 1 -0.000721598 0.000533475 -0.000742259 12 6 0.001047069 -0.001993738 -0.002033373 13 1 0.001007025 0.000988497 0.001306639 14 6 0.008490909 0.004391971 -0.020966736 15 1 -0.000279070 -0.000580248 0.000070938 16 1 0.000136565 0.000747102 -0.000138131 ------------------------------------------------------------------- Cartesian Forces: Max 0.023324213 RMS 0.006323387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019554858 RMS 0.002992896 Search for a local minimum. Step number 8 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -4.87D-04 DEPred=-4.66D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.8640D+00 4.5606D-01 Trust test= 1.04D+00 RLast= 1.52D-01 DXMaxT set to 1.11D+00 ITU= 1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00751 0.01013 0.01487 0.02001 0.02505 Eigenvalues --- 0.02637 0.02970 0.03133 0.03700 0.03815 Eigenvalues --- 0.04621 0.05382 0.05672 0.08008 0.08306 Eigenvalues --- 0.10267 0.12972 0.14068 0.15026 0.15930 Eigenvalues --- 0.15958 0.16054 0.16194 0.18098 0.20048 Eigenvalues --- 0.25111 0.29781 0.33062 0.35484 0.36208 Eigenvalues --- 0.37202 0.37209 0.37229 0.37236 0.37263 Eigenvalues --- 0.37354 0.41045 0.51394 0.62689 0.70886 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.30922012D-04 EMin= 7.50863850D-03 Quartic linear search produced a step of 0.05383. Iteration 1 RMS(Cart)= 0.01203096 RMS(Int)= 0.00011629 Iteration 2 RMS(Cart)= 0.00011445 RMS(Int)= 0.00003183 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003183 Iteration 1 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04396 0.00017 -0.00001 0.00025 0.00024 2.04420 R2 2.04494 0.00014 -0.00001 0.00023 0.00023 2.04517 R3 2.55343 0.00151 -0.00023 0.00121 0.00099 2.55442 R4 4.27389 0.01955 0.00000 0.00000 0.00000 4.27389 R5 2.04445 0.00023 -0.00040 -0.00120 -0.00156 2.04289 R6 2.05177 -0.00133 0.00009 -0.00108 -0.00096 2.05081 R7 4.15740 0.01126 0.00000 0.00000 0.00000 4.15740 R8 5.09939 0.00367 0.00381 0.02605 0.02985 5.12923 R9 4.45162 0.00447 0.00220 0.01703 0.01919 4.47081 R10 4.21971 0.00411 0.00003 -0.02364 -0.02360 4.19611 R11 2.04962 -0.00026 0.00005 -0.00040 -0.00035 2.04926 R12 2.04159 0.00034 0.00000 0.00074 0.00074 2.04232 R13 2.55961 -0.00217 -0.00020 -0.00379 -0.00398 2.55562 R14 2.05841 0.00087 -0.00004 0.00181 0.00177 2.06018 R15 2.72619 0.00226 -0.00097 0.00428 0.00330 2.72949 R16 2.05470 0.00121 0.00004 0.00315 0.00318 2.05788 R17 2.56035 -0.00103 -0.00030 -0.00152 -0.00185 2.55850 R18 2.04949 0.00167 -0.00003 0.00027 0.00020 2.04970 R19 2.04374 0.00017 0.00000 0.00037 0.00037 2.04410 A1 1.99094 0.00014 0.00032 0.00240 0.00268 1.99362 A2 2.13711 0.00007 0.00005 -0.00081 -0.00079 2.13632 A3 2.13715 -0.00035 -0.00015 -0.00445 -0.00464 2.13251 A4 2.12924 0.00027 -0.00058 -0.00342 -0.00405 2.12519 A5 2.12838 0.00052 0.00038 0.00643 0.00678 2.13516 A6 1.98976 -0.00020 0.00008 -0.00052 -0.00040 1.98936 A7 1.42758 0.00300 -0.00092 -0.00909 -0.01000 1.41758 A8 1.19309 0.00357 -0.00094 -0.00738 -0.00832 1.18477 A9 1.38725 0.00217 0.00038 0.01592 0.01632 1.40357 A10 1.97748 0.00010 0.00015 0.00064 0.00075 1.97824 A11 2.15143 -0.00005 0.00030 -0.00075 -0.00050 2.15094 A12 2.13367 -0.00015 0.00007 -0.00280 -0.00276 2.13091 A13 2.10976 -0.00027 0.00007 0.00127 0.00131 2.11107 A14 2.12910 0.00006 -0.00014 -0.00261 -0.00282 2.12627 A15 2.03170 0.00030 -0.00019 0.00373 0.00352 2.03522 A16 1.77790 0.00030 0.00054 0.00266 0.00315 1.78105 A17 1.77124 -0.00060 -0.00053 -0.01516 -0.01565 1.75560 A18 2.03604 0.00000 -0.00010 0.00164 0.00152 2.03756 A19 2.11661 0.00152 0.00001 -0.00001 -0.00005 2.11656 A20 2.12252 -0.00149 0.00003 -0.00361 -0.00365 2.11887 A21 1.88062 -0.00215 0.00015 0.00328 0.00341 1.88403 A22 1.51141 0.00014 -0.00101 -0.00678 -0.00777 1.50365 A23 2.14506 0.00067 -0.00021 -0.00404 -0.00424 2.14082 A24 2.13769 -0.00071 -0.00040 -0.00622 -0.00662 2.13106 A25 1.97036 0.00047 0.00055 0.00938 0.00992 1.98028 A26 1.51804 0.00131 -0.00046 -0.00620 -0.00669 1.51134 D1 -2.90888 -0.00074 0.00012 0.00934 0.00945 -2.89943 D2 -0.06870 0.00165 -0.00036 0.01950 0.01914 -0.04956 D3 0.01798 -0.00152 0.00140 -0.00725 -0.00585 0.01213 D4 2.85816 0.00086 0.00091 0.00291 0.00383 2.86200 D5 -1.43042 -0.00150 -0.00083 -0.00612 -0.00695 -1.43737 D6 -1.91932 -0.00059 -0.00037 -0.00431 -0.00470 -1.92403 D7 1.99055 -0.00382 -0.00044 -0.01672 -0.01712 1.97343 D8 1.50164 -0.00291 0.00002 -0.01491 -0.01487 1.48677 D9 1.56120 0.00206 -0.00060 -0.01232 -0.01302 1.54818 D10 -1.85961 0.00434 -0.00116 -0.00350 -0.00473 -1.86434 D11 1.02881 0.00009 0.00043 0.00001 0.00041 1.02922 D12 3.13536 -0.00002 0.00032 -0.00278 -0.00250 3.13287 D13 -0.21351 0.00004 0.00019 -0.00059 -0.00042 -0.21393 D14 -2.18511 -0.00035 -0.00008 -0.00850 -0.00858 -2.19369 D15 0.92939 0.00100 0.00015 0.00347 0.00368 0.93307 D16 2.92762 -0.00073 0.00182 -0.02504 -0.02321 2.90441 D17 -0.39021 -0.00007 -0.00019 -0.00815 -0.00835 -0.39856 D18 0.01732 -0.00016 -0.00082 -0.00902 -0.00983 0.00750 D19 2.98268 0.00050 -0.00282 0.00787 0.00503 2.98771 D20 -1.11566 -0.00084 0.00243 0.01049 0.01296 -1.10270 D21 -3.02608 -0.00032 0.00276 0.02624 0.02903 -2.99704 D22 -0.01811 -0.00018 0.00224 0.00951 0.01174 -0.00638 D23 1.85713 -0.00027 0.00053 0.02647 0.02703 1.88416 D24 -0.05328 0.00026 0.00086 0.04222 0.04311 -0.01018 D25 2.95468 0.00039 0.00034 0.02549 0.02581 2.98049 D26 0.42445 -0.00217 0.00033 0.00464 0.00498 0.42942 D27 -2.99688 -0.00012 0.00015 0.00205 0.00224 -2.99464 D28 -2.85742 -0.00190 -0.00022 -0.01250 -0.01272 -2.87014 D29 0.00444 0.00015 -0.00040 -0.01509 -0.01545 -0.01101 D30 -0.30626 0.00073 -0.00022 -0.00197 -0.00215 -0.30841 D31 -2.06506 0.00180 -0.00140 -0.00939 -0.01074 -2.07580 D32 1.33213 0.00010 -0.00111 -0.00496 -0.00602 1.32612 Item Value Threshold Converged? Maximum Force 0.002039 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.065351 0.001800 NO RMS Displacement 0.012035 0.001200 NO Predicted change in Energy=-1.163551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.380938 -0.218438 4.006369 2 1 0 -4.879537 -1.175323 3.929334 3 1 0 -5.037795 0.606168 4.250995 4 6 0 -3.034776 -0.104724 4.052408 5 1 0 -2.551189 0.815965 4.347609 6 1 0 -2.379115 -0.969475 4.060043 7 6 0 -5.103667 0.121659 1.890470 8 1 0 -4.618623 -0.841702 1.778035 9 1 0 -6.178925 0.052540 1.974546 10 6 0 -4.474237 1.298521 1.671977 11 1 0 -5.037805 2.227154 1.579421 12 6 0 -3.036771 1.418753 1.746045 13 1 0 -2.625929 2.425920 1.693955 14 6 0 -2.256972 0.353435 2.046140 15 1 0 -2.569985 -0.669711 1.868180 16 1 0 -1.196759 0.452545 2.236370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081742 0.000000 3 H 1.082256 1.817202 0.000000 4 C 1.351740 2.136463 2.134687 0.000000 5 H 2.129417 3.092150 2.497311 1.081050 0.000000 6 H 2.138746 2.512284 3.096401 1.085240 1.816618 7 C 2.261644 2.426802 2.410637 3.000923 3.610366 8 H 2.326032 2.192594 2.896129 2.867836 3.691186 9 H 2.726626 2.649010 2.605936 3.771990 4.401671 10 C 2.785543 3.373401 2.729154 3.115701 3.330162 11 H 3.507488 4.138115 3.124884 3.945307 3.979645 12 C 3.097780 3.858986 3.307441 2.764109 2.714273 13 H 3.926823 4.800481 3.958162 3.483334 3.104741 14 C 2.946315 3.572307 3.557842 2.200001 2.365853 15 H 2.838142 3.136564 3.660023 2.303496 2.890529 16 H 3.704336 4.367944 4.340031 2.643265 2.534538 6 7 8 9 10 6 H 0.000000 7 C 3.649769 0.000000 8 H 3.199889 1.084423 0.000000 9 H 4.453355 1.080752 1.809095 0.000000 10 C 3.903358 1.352377 2.147708 2.133067 0.000000 11 H 4.841545 2.129366 3.103714 2.487414 1.090200 12 C 3.389799 2.444457 2.759155 3.433930 1.444386 13 H 4.145841 3.389310 3.828218 4.281990 2.165122 14 C 2.412637 2.860354 2.660382 3.934130 2.439149 15 H 2.220485 2.654489 2.057821 3.682038 2.745653 16 H 2.597285 3.936123 3.687045 5.005050 3.431629 11 12 13 14 15 11 H 0.000000 12 C 2.164581 0.000000 13 H 2.422761 1.088985 0.000000 14 C 3.385510 1.353900 2.134328 0.000000 15 H 3.816457 2.143476 3.101034 1.084654 0.000000 16 H 4.281875 2.135327 2.496187 1.081694 1.811289 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 -1.417353 -0.861490 -0.259066 2 1 0 -1.775604 -1.501957 0.535683 3 1 0 -1.100927 -1.391512 -1.148014 4 6 0 -1.592945 0.478713 -0.244097 5 1 0 -1.435162 1.083236 -1.126324 6 1 0 -2.142633 0.983359 0.543889 7 6 0 0.647450 -1.369341 0.511460 8 1 0 0.172695 -1.040194 1.429199 9 1 0 0.697082 -2.444795 0.416806 10 6 0 1.349741 -0.543717 -0.297278 11 1 0 1.990717 -0.941406 -1.084380 12 6 0 1.140627 0.885446 -0.293576 13 1 0 1.646525 1.456741 -1.070479 14 6 0 0.222475 1.459257 0.519309 15 1 0 -0.112004 0.997797 1.442160 16 1 0 -0.040660 2.505527 0.440946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403777 3.7142549 2.3774753 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4247850915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000054 -0.000583 -0.005598 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.106403522262 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0051 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 0.005560594 -0.003553870 0.018530673 2 1 -0.000178848 0.000016790 0.000182902 3 1 -0.000162232 0.000034262 -0.000327093 4 6 -0.007281587 -0.005638363 0.022229157 5 1 0.000872387 0.001021762 0.000840363 6 1 -0.000767306 0.001028159 -0.001356630 7 6 -0.006330444 0.002535739 -0.018962468 8 1 -0.000172595 -0.000012119 0.000003771 9 1 -0.000281648 -0.000165414 0.000198552 10 6 -0.000190796 0.000673043 -0.000165960 11 1 -0.000153916 0.000233110 0.000042939 12 6 -0.000725146 -0.000041993 -0.000759989 13 1 0.000357226 0.000309272 0.000621619 14 6 0.008998272 0.004264147 -0.021205780 15 1 0.000265427 -0.000694371 0.000222130 16 1 0.000190613 -0.000010154 -0.000094185 ------------------------------------------------------------------- Cartesian Forces: Max 0.022229157 RMS 0.006341223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019116825 RMS 0.002915820 Search for a local minimum. Step number 9 out of a maximum of 87 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 6 7 8 9 DE= -1.41D-04 DEPred=-1.16D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 1.8640D+00 3.0097D-01 Trust test= 1.21D+00 RLast= 1.00D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00828 0.00988 0.01261 0.01824 0.02141 Eigenvalues --- 0.02524 0.02999 0.03207 0.03675 0.03858 Eigenvalues --- 0.04755 0.05247 0.05713 0.07677 0.08466 Eigenvalues --- 0.10558 0.13002 0.14061 0.15082 0.15957 Eigenvalues --- 0.16004 0.16060 0.16214 0.17987 0.20428 Eigenvalues --- 0.25247 0.29610 0.33551 0.35327 0.36455 Eigenvalues --- 0.37191 0.37212 0.37235 0.37238 0.37306 Eigenvalues --- 0.37365 0.40858 0.51417 0.68762 0.71319 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.42571966D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26664 -0.26664 Iteration 1 RMS(Cart)= 0.00697614 RMS(Int)= 0.00006048 Iteration 2 RMS(Cart)= 0.00006461 RMS(Int)= 0.00003357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003357 Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04420 0.00005 0.00006 0.00012 0.00018 2.04438 R2 2.04517 0.00005 0.00006 0.00014 0.00020 2.04537 R3 2.55442 0.00092 0.00026 0.00242 0.00269 2.55710 R4 4.27389 0.01912 0.00000 0.00000 0.00000 4.27389 R5 2.04289 0.00081 -0.00042 0.00322 0.00285 2.04574 R6 2.05081 -0.00112 -0.00026 -0.00237 -0.00259 2.04822 R7 4.15740 0.01120 0.00000 0.00000 0.00000 4.15740 R8 5.12923 0.00335 0.00796 0.01302 0.02099 5.15022 R9 4.47081 0.00434 0.00512 0.01746 0.02252 4.49333 R10 4.19611 0.00430 -0.00629 -0.02148 -0.02776 4.16835 R11 2.04926 -0.00007 -0.00009 -0.00006 -0.00015 2.04911 R12 2.04232 0.00031 0.00020 0.00090 0.00110 2.04342 R13 2.55562 0.00062 -0.00106 0.00115 0.00009 2.55571 R14 2.06018 0.00027 0.00047 0.00048 0.00095 2.06113 R15 2.72949 0.00103 0.00088 0.00059 0.00146 2.73096 R16 2.05788 0.00039 0.00085 0.00138 0.00223 2.06011 R17 2.55850 0.00053 -0.00049 0.00227 0.00176 2.56026 R18 2.04970 0.00166 0.00005 0.00088 0.00088 2.05058 R19 2.04410 0.00017 0.00010 0.00044 0.00054 2.04465 A1 1.99362 -0.00022 0.00071 0.00076 0.00146 1.99508 A2 2.13632 0.00013 -0.00021 0.00016 -0.00006 2.13627 A3 2.13251 0.00013 -0.00124 -0.00054 -0.00179 2.13072 A4 2.12519 0.00102 -0.00108 0.00495 0.00379 2.12898 A5 2.13516 -0.00008 0.00181 0.00008 0.00183 2.13699 A6 1.98936 -0.00039 -0.00011 -0.00277 -0.00282 1.98654 A7 1.41758 0.00318 -0.00267 -0.00840 -0.01103 1.40655 A8 1.18477 0.00357 -0.00222 -0.00777 -0.00996 1.17482 A9 1.40357 0.00188 0.00435 0.01370 0.01808 1.42165 A10 1.97824 -0.00021 0.00020 0.00036 0.00054 1.97878 A11 2.15094 0.00011 -0.00013 0.00184 0.00169 2.15262 A12 2.13091 0.00014 -0.00074 0.00060 -0.00016 2.13075 A13 2.11107 -0.00036 0.00035 0.00048 0.00081 2.11188 A14 2.12627 0.00084 -0.00075 -0.00245 -0.00325 2.12303 A15 2.03522 -0.00043 0.00094 -0.00018 0.00074 2.03596 A16 1.78105 0.00032 0.00084 0.00121 0.00203 1.78308 A17 1.75560 -0.00029 -0.00417 -0.01262 -0.01678 1.73882 A18 2.03756 -0.00046 0.00041 -0.00120 -0.00085 2.03671 A19 2.11656 0.00177 -0.00001 0.00303 0.00299 2.11955 A20 2.11887 -0.00125 -0.00097 -0.00334 -0.00438 2.11449 A21 1.88403 -0.00217 0.00091 0.00236 0.00322 1.88725 A22 1.50365 0.00043 -0.00207 -0.00384 -0.00592 1.49773 A23 2.14082 0.00096 -0.00113 0.00071 -0.00039 2.14043 A24 2.13106 -0.00025 -0.00177 -0.00388 -0.00565 2.12541 A25 1.98028 -0.00020 0.00264 0.00374 0.00637 1.98665 A26 1.51134 0.00151 -0.00178 -0.00487 -0.00671 1.50464 D1 -2.89943 -0.00100 0.00252 0.00544 0.00795 -2.89148 D2 -0.04956 0.00128 0.00510 0.01465 0.01976 -0.02980 D3 0.01213 -0.00084 -0.00156 0.00761 0.00604 0.01817 D4 2.86200 0.00144 0.00102 0.01682 0.01785 2.87985 D5 -1.43737 -0.00111 -0.00185 -0.00257 -0.00443 -1.44180 D6 -1.92403 -0.00054 -0.00125 -0.00290 -0.00419 -1.92822 D7 1.97343 -0.00324 -0.00456 -0.01138 -0.01592 1.95751 D8 1.48677 -0.00267 -0.00397 -0.01171 -0.01568 1.47109 D9 1.54818 0.00204 -0.00347 -0.01418 -0.01773 1.53046 D10 -1.86434 0.00438 -0.00126 -0.00447 -0.00584 -1.87018 D11 1.02922 0.00041 0.00011 0.00420 0.00428 1.03350 D12 3.13287 -0.00008 -0.00067 -0.00119 -0.00188 3.13099 D13 -0.21393 -0.00011 -0.00011 -0.00313 -0.00328 -0.21721 D14 -2.19369 0.00011 -0.00229 -0.00599 -0.00829 -2.20197 D15 0.93307 0.00098 0.00098 0.00321 0.00428 0.93734 D16 2.90441 -0.00018 -0.00619 0.01019 0.00400 2.90841 D17 -0.39856 0.00015 -0.00223 -0.00606 -0.00829 -0.40685 D18 0.00750 -0.00032 -0.00262 -0.00452 -0.00714 0.00036 D19 2.98771 0.00001 0.00134 -0.02076 -0.01943 2.96829 D20 -1.10270 -0.00086 0.00346 -0.00500 -0.00152 -1.10423 D21 -2.99704 -0.00053 0.00774 0.00972 0.01748 -2.97956 D22 -0.00638 -0.00016 0.00313 -0.00171 0.00140 -0.00497 D23 1.88416 -0.00054 0.00721 -0.02051 -0.01328 1.87088 D24 -0.01018 -0.00021 0.01149 -0.00578 0.00572 -0.00446 D25 2.98049 0.00016 0.00688 -0.01721 -0.01035 2.97013 D26 0.42942 -0.00231 0.00133 0.00071 0.00203 0.43146 D27 -2.99464 -0.00004 0.00060 0.00388 0.00448 -2.99015 D28 -2.87014 -0.00183 -0.00339 -0.01103 -0.01441 -2.88455 D29 -0.01101 0.00044 -0.00412 -0.00786 -0.01196 -0.02298 D30 -0.30841 0.00082 -0.00057 -0.00009 -0.00061 -0.30901 D31 -2.07580 0.00232 -0.00286 -0.00026 -0.00309 -2.07888 D32 1.32612 0.00025 -0.00160 -0.00209 -0.00366 1.32246 Item Value Threshold Converged? Maximum Force 0.001251 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.025609 0.001800 NO RMS Displacement 0.006975 0.001200 NO Predicted change in Energy=-5.472704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.381932 -0.217601 4.003804 2 1 0 -4.877168 -1.176241 3.925529 3 1 0 -5.040834 0.605704 4.247784 4 6 0 -3.034896 -0.099404 4.054498 5 1 0 -2.551026 0.820295 4.357744 6 1 0 -2.375098 -0.959279 4.046854 7 6 0 -5.104508 0.121147 1.887636 8 1 0 -4.622912 -0.843550 1.772628 9 1 0 -6.179125 0.054935 1.988098 10 6 0 -4.474897 1.297326 1.665718 11 1 0 -5.037055 2.228080 1.580212 12 6 0 -3.036455 1.413501 1.742374 13 1 0 -2.623843 2.421854 1.704524 14 6 0 -2.256575 0.348065 2.046017 15 1 0 -2.569186 -0.675687 1.867991 16 1 0 -1.197514 0.454143 2.240488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081839 0.000000 3 H 1.082362 1.818230 0.000000 4 C 1.353162 2.137797 2.135023 0.000000 5 H 2.134179 3.095788 2.501456 1.082560 0.000000 6 H 2.139936 2.514388 3.097692 1.083871 1.815073 7 C 2.261644 2.426501 2.410218 3.004535 3.620844 8 H 2.329813 2.193243 2.898515 2.877929 3.707279 9 H 2.714267 2.639039 2.589447 3.765635 4.400466 10 C 2.787524 3.374478 2.732341 3.119411 3.343029 11 H 3.504902 4.137086 3.122188 3.943085 3.984581 12 C 3.095944 3.855017 3.308648 2.763114 2.725379 13 H 3.917178 4.791307 3.950749 3.471035 3.099979 14 C 2.944495 3.567014 3.558968 2.200002 2.377769 15 H 2.838589 3.132220 3.662570 2.308636 2.904679 16 H 3.701492 4.363183 4.338584 2.640648 2.539456 6 7 8 9 10 6 H 0.000000 7 C 3.644067 0.000000 8 H 3.199713 1.084344 0.000000 9 H 4.442716 1.081332 1.809834 0.000000 10 C 3.895026 1.352425 2.148647 2.133508 0.000000 11 H 4.830072 2.130311 3.105390 2.488625 1.090705 12 C 3.373145 2.442975 2.758993 3.432559 1.445160 13 H 4.120734 3.388286 3.829331 4.280508 2.166211 14 C 2.393020 2.861346 2.663501 3.933914 2.442678 15 H 2.205797 2.657666 2.062780 3.685091 2.750532 16 H 2.578260 3.937003 3.692729 5.003950 3.432573 11 12 13 14 15 11 H 0.000000 12 C 2.166157 0.000000 13 H 2.424169 1.090163 0.000000 14 C 3.388584 1.354831 2.133566 0.000000 15 H 3.821657 2.144488 3.102333 1.085121 0.000000 16 H 4.280758 2.133117 2.488686 1.081980 1.815696 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 -1.404389 -0.881206 -0.255568 2 1 0 -1.752111 -1.523015 0.542897 3 1 0 -1.083033 -1.409453 -1.143934 4 6 0 -1.599890 0.457730 -0.246821 5 1 0 -1.460095 1.063398 -1.133138 6 1 0 -2.139483 0.961351 0.546893 7 6 0 0.668740 -1.360674 0.510774 8 1 0 0.194111 -1.040998 1.431825 9 1 0 0.720288 -2.435619 0.405340 10 6 0 1.360038 -0.525607 -0.297820 11 1 0 1.999112 -0.913740 -1.091907 12 6 0 1.127120 0.900648 -0.291992 13 1 0 1.611395 1.479188 -1.078901 14 6 0 0.200427 1.462067 0.521405 15 1 0 -0.125536 0.996817 1.445947 16 1 0 -0.076924 2.504329 0.435107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3356633 3.7144452 2.3774977 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4048276227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000050 -0.000578 -0.006984 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.106353762517 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 1.0051 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 0.007493665 -0.003084462 0.018911882 2 1 -0.000052321 0.000187608 -0.000011728 3 1 -0.000119736 -0.000140375 -0.000091988 4 6 -0.008731522 -0.004976549 0.021232873 5 1 0.000068191 0.000470912 0.000333094 6 1 -0.000641249 0.000240319 -0.000432511 7 6 -0.006815089 0.002642322 -0.018259890 8 1 -0.000102369 0.000110806 -0.000076798 9 1 -0.000111487 -0.000195848 -0.000465455 10 6 0.000735076 0.000481706 0.000577184 11 1 0.000080675 -0.000091889 -0.000204755 12 6 -0.000628933 -0.000031836 0.000096193 13 1 0.000055811 -0.000148307 0.000009246 14 6 0.008038839 0.005362260 -0.021592102 15 1 0.000617167 -0.000314550 0.000135929 16 1 0.000113281 -0.000512115 -0.000161175 ------------------------------------------------------------------- Cartesian Forces: Max 0.021592102 RMS 0.006333407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019164994 RMS 0.002901080 Search for a local minimum. Step number 10 out of a maximum of 87 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 6 7 8 9 10 DE= -4.98D-05 DEPred=-5.47D-05 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 7.86D-02 DXNew= 1.8640D+00 2.3575D-01 Trust test= 9.09D-01 RLast= 7.86D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00680 0.01067 0.01326 0.01803 0.02098 Eigenvalues --- 0.02552 0.03179 0.03222 0.03693 0.03983 Eigenvalues --- 0.04817 0.05232 0.05713 0.07503 0.08472 Eigenvalues --- 0.11027 0.12958 0.13994 0.15013 0.15946 Eigenvalues --- 0.16041 0.16082 0.16220 0.17893 0.20346 Eigenvalues --- 0.26055 0.29853 0.33065 0.35397 0.36326 Eigenvalues --- 0.37194 0.37213 0.37234 0.37253 0.37313 Eigenvalues --- 0.37362 0.41134 0.51408 0.66099 0.73245 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-3.03045251D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84948 0.31158 -0.16106 Iteration 1 RMS(Cart)= 0.00448184 RMS(Int)= 0.00001946 Iteration 2 RMS(Cart)= 0.00001835 RMS(Int)= 0.00001005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001005 Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04438 -0.00014 0.00001 -0.00022 -0.00021 2.04417 R2 2.04537 -0.00005 0.00001 -0.00001 0.00000 2.04537 R3 2.55710 -0.00121 -0.00024 -0.00032 -0.00057 2.55654 R4 4.27389 0.01916 0.00000 0.00000 0.00000 4.27389 R5 2.04574 0.00004 -0.00068 0.00145 0.00079 2.04653 R6 2.04822 -0.00048 0.00023 -0.00163 -0.00139 2.04683 R7 4.15740 0.01114 0.00000 0.00000 0.00000 4.15740 R8 5.15022 0.00306 0.00165 -0.00132 0.00033 5.15055 R9 4.49333 0.00428 -0.00030 0.00635 0.00603 4.49936 R10 4.16835 0.00448 0.00038 -0.00989 -0.00951 4.15884 R11 2.04911 -0.00014 -0.00003 -0.00019 -0.00022 2.04889 R12 2.04342 0.00008 -0.00005 0.00048 0.00043 2.04385 R13 2.55571 0.00055 -0.00065 0.00120 0.00055 2.55626 R14 2.06113 -0.00010 0.00014 -0.00012 0.00002 2.06116 R15 2.73096 0.00011 0.00031 -0.00228 -0.00197 2.72898 R16 2.06011 -0.00012 0.00018 0.00017 0.00034 2.06045 R17 2.56026 -0.00056 -0.00056 0.00058 0.00001 2.56027 R18 2.05058 0.00131 -0.00010 0.00041 0.00030 2.05088 R19 2.04465 0.00003 -0.00002 0.00024 0.00022 2.04487 A1 1.99508 -0.00022 0.00021 -0.00090 -0.00070 1.99438 A2 2.13627 0.00006 -0.00012 0.00055 0.00042 2.13669 A3 2.13072 0.00018 -0.00048 0.00094 0.00045 2.13117 A4 2.12898 0.00057 -0.00122 0.00135 0.00011 2.12909 A5 2.13699 0.00004 0.00082 -0.00174 -0.00094 2.13605 A6 1.98654 -0.00014 0.00036 0.00048 0.00086 1.98740 A7 1.40655 0.00306 0.00005 -0.00438 -0.00433 1.40222 A8 1.17482 0.00359 0.00016 -0.00282 -0.00266 1.17215 A9 1.42165 0.00161 -0.00009 0.00757 0.00749 1.42914 A10 1.97878 -0.00013 0.00004 -0.00127 -0.00123 1.97754 A11 2.15262 -0.00009 -0.00033 0.00011 -0.00023 2.15239 A12 2.13075 0.00013 -0.00042 0.00054 0.00012 2.13087 A13 2.11188 -0.00058 0.00009 0.00057 0.00065 2.11253 A14 2.12303 0.00136 0.00003 0.00101 0.00103 2.12406 A15 2.03596 -0.00067 0.00046 -0.00065 -0.00020 2.03576 A16 1.78308 0.00010 0.00020 0.00130 0.00149 1.78457 A17 1.73882 0.00011 0.00001 -0.00417 -0.00415 1.73466 A18 2.03671 -0.00044 0.00037 -0.00037 -0.00001 2.03670 A19 2.11955 0.00162 -0.00046 0.00165 0.00117 2.12072 A20 2.11449 -0.00105 0.00007 -0.00129 -0.00124 2.11325 A21 1.88725 -0.00234 0.00006 0.00191 0.00196 1.88921 A22 1.49773 0.00063 -0.00036 0.00059 0.00024 1.49796 A23 2.14043 0.00088 -0.00062 0.00195 0.00133 2.14176 A24 2.12541 0.00013 -0.00022 0.00052 0.00031 2.12572 A25 1.98665 -0.00052 0.00064 -0.00223 -0.00160 1.98505 A26 1.50464 0.00182 -0.00007 -0.00097 -0.00106 1.50357 D1 -2.89148 -0.00107 0.00033 0.00079 0.00111 -2.89037 D2 -0.02980 0.00099 0.00011 0.00124 0.00135 -0.02846 D3 0.01817 -0.00097 -0.00185 0.00385 0.00200 0.02016 D4 2.87985 0.00109 -0.00207 0.00430 0.00223 2.88208 D5 -1.44180 -0.00125 -0.00045 -0.00277 -0.00322 -1.44502 D6 -1.92822 -0.00049 -0.00013 -0.00438 -0.00452 -1.93274 D7 1.95751 -0.00316 -0.00036 -0.00283 -0.00318 1.95433 D8 1.47109 -0.00240 -0.00003 -0.00444 -0.00447 1.46661 D9 1.53046 0.00229 0.00057 -0.00035 0.00020 1.53065 D10 -1.87018 0.00430 0.00012 0.00023 0.00033 -1.86985 D11 1.03350 0.00023 -0.00058 -0.00147 -0.00206 1.03144 D12 3.13099 -0.00018 -0.00012 -0.00291 -0.00303 3.12795 D13 -0.21721 -0.00010 0.00043 -0.00592 -0.00550 -0.22271 D14 -2.20197 0.00039 -0.00014 -0.00389 -0.00402 -2.20600 D15 0.93734 0.00070 -0.00005 -0.00431 -0.00434 0.93300 D16 2.90841 -0.00041 -0.00434 -0.00252 -0.00686 2.90154 D17 -0.40685 0.00026 -0.00010 0.00392 0.00383 -0.40302 D18 0.00036 0.00008 -0.00051 0.00106 0.00055 0.00091 D19 2.96829 0.00076 0.00373 0.00751 0.01124 2.97953 D20 -1.10423 -0.00083 0.00232 -0.00253 -0.00020 -1.10443 D21 -2.97956 -0.00084 0.00205 0.00178 0.00383 -2.97573 D22 -0.00497 -0.00013 0.00168 0.00154 0.00322 -0.00176 D23 1.87088 -0.00018 0.00635 0.00376 0.01012 1.88100 D24 -0.00446 -0.00020 0.00608 0.00806 0.01415 0.00969 D25 2.97013 0.00051 0.00571 0.00783 0.01353 2.98367 D26 0.43146 -0.00232 0.00050 -0.00201 -0.00152 0.42994 D27 -2.99015 -0.00020 -0.00031 -0.00130 -0.00160 -2.99176 D28 -2.88455 -0.00150 0.00012 -0.00215 -0.00203 -2.88658 D29 -0.02298 0.00061 -0.00069 -0.00144 -0.00212 -0.02509 D30 -0.30901 0.00078 -0.00025 0.00397 0.00374 -0.30528 D31 -2.07888 0.00227 -0.00126 0.00575 0.00451 -2.07438 D32 1.32246 0.00024 -0.00042 0.00475 0.00434 1.32680 Item Value Threshold Converged? Maximum Force 0.000879 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.016617 0.001800 NO RMS Displacement 0.004480 0.001200 NO Predicted change in Energy=-1.797921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.381657 -0.214751 4.005871 2 1 0 -4.878694 -1.172114 3.925001 3 1 0 -5.039231 0.608356 4.254062 4 6 0 -3.034639 -0.098522 4.053509 5 1 0 -2.548502 0.819295 4.360305 6 1 0 -2.377194 -0.959193 4.039365 7 6 0 -5.105459 0.119897 1.889469 8 1 0 -4.623193 -0.844667 1.777285 9 1 0 -6.181178 0.052582 1.979305 10 6 0 -4.474983 1.296136 1.668567 11 1 0 -5.036790 2.226188 1.573489 12 6 0 -3.037651 1.412847 1.745525 13 1 0 -2.625659 2.421805 1.712078 14 6 0 -2.255780 0.347672 2.044954 15 1 0 -2.565985 -0.676640 1.864995 16 1 0 -1.196427 0.454397 2.238119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081726 0.000000 3 H 1.082361 1.817726 0.000000 4 C 1.352862 2.137675 2.135014 0.000000 5 H 2.134323 3.095965 2.501902 1.082978 0.000000 6 H 2.138502 2.513149 3.096731 1.083138 1.815315 7 C 2.261644 2.421592 2.415425 3.003177 3.623840 8 H 2.328461 2.187508 2.901515 2.874271 3.707439 9 H 2.723363 2.642362 2.605273 3.771718 4.410595 10 C 2.784686 3.368492 2.734265 3.115704 3.344273 11 H 3.507686 4.135585 3.130952 3.945046 3.992151 12 C 3.092667 3.849881 3.308517 2.758810 2.725554 13 H 3.911066 4.784292 3.946595 3.464335 3.096304 14 C 2.946331 3.567072 3.563104 2.200001 2.380958 15 H 2.844882 3.136518 3.670940 2.311591 2.909415 16 H 3.703836 4.364654 4.342220 2.642042 2.542623 6 7 8 9 10 6 H 0.000000 7 C 3.637296 0.000000 8 H 3.189770 1.084227 0.000000 9 H 4.442727 1.081560 1.809194 0.000000 10 C 3.886890 1.352714 2.148679 2.134030 0.000000 11 H 4.827075 2.130967 3.105277 2.489754 1.090717 12 C 3.365186 2.443005 2.758862 3.433182 1.444116 13 H 4.112073 3.388164 3.829390 4.280928 2.165416 14 C 2.387533 2.862993 2.664200 3.937021 2.442563 15 H 2.200764 2.661579 2.065922 3.689776 2.752218 16 H 2.576225 3.938780 3.693598 5.007613 3.432470 11 12 13 14 15 11 H 0.000000 12 C 2.165105 0.000000 13 H 2.423021 1.090345 0.000000 14 C 3.388970 1.354834 2.132989 0.000000 15 H 3.823123 2.145390 3.102790 1.085278 0.000000 16 H 4.281282 2.133397 2.487995 1.082097 1.814981 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 -1.400903 -0.885919 -0.256821 2 1 0 -1.742267 -1.530043 0.542370 3 1 0 -1.082266 -1.412399 -1.147212 4 6 0 -1.599929 0.452173 -0.245167 5 1 0 -1.467629 1.059600 -1.131942 6 1 0 -2.135212 0.952175 0.552743 7 6 0 0.673077 -1.359038 0.511161 8 1 0 0.195703 -1.040347 1.430997 9 1 0 0.737200 -2.434185 0.412578 10 6 0 1.359435 -0.520907 -0.298954 11 1 0 2.006873 -0.905892 -1.087798 12 6 0 1.121284 0.903428 -0.294216 13 1 0 1.599282 1.482599 -1.084741 14 6 0 0.196611 1.464008 0.522060 15 1 0 -0.125725 1.000339 1.448849 16 1 0 -0.083412 2.505678 0.435774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3313166 3.7195537 2.3796748 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4144842896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000093 -0.000409 -0.001744 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.106334927199 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0051 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 0.007032128 -0.003046735 0.018819680 2 1 -0.000071640 0.000089222 0.000071209 3 1 -0.000112685 -0.000109509 -0.000166109 4 6 -0.008448663 -0.004716441 0.021360561 5 1 -0.000018541 0.000298756 0.000180067 6 1 -0.000330813 -0.000041823 -0.000260696 7 6 -0.006722049 0.002929769 -0.018690600 8 1 -0.000055593 0.000057244 0.000023380 9 1 0.000071946 -0.000098610 -0.000082001 10 6 -0.000131920 0.000202842 -0.000176458 11 1 -0.000027208 -0.000102566 0.000146115 12 6 0.000156734 0.000056877 0.000334976 13 1 0.000049356 -0.000152146 -0.000072469 14 6 0.008032654 0.005244217 -0.021494253 15 1 0.000517536 -0.000162234 0.000138053 16 1 0.000058757 -0.000448863 -0.000131455 ------------------------------------------------------------------- Cartesian Forces: Max 0.021494253 RMS 0.006326494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019097262 RMS 0.002898022 Search for a local minimum. Step number 11 out of a maximum of 87 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 6 7 8 9 10 11 DE= -1.88D-05 DEPred=-1.80D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-02 DXNew= 1.8640D+00 1.0267D-01 Trust test= 1.05D+00 RLast= 3.42D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00886 0.01100 0.01267 0.01678 0.02182 Eigenvalues --- 0.02540 0.03067 0.03362 0.03726 0.03989 Eigenvalues --- 0.04688 0.04906 0.05783 0.07305 0.08438 Eigenvalues --- 0.10255 0.12865 0.13793 0.14973 0.15970 Eigenvalues --- 0.16013 0.16060 0.16218 0.18025 0.20600 Eigenvalues --- 0.25744 0.29941 0.32790 0.35780 0.36322 Eigenvalues --- 0.37195 0.37218 0.37226 0.37267 0.37297 Eigenvalues --- 0.37357 0.42834 0.52060 0.66397 0.71937 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.43571307D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39338 -0.27315 -0.26331 0.14308 Iteration 1 RMS(Cart)= 0.00298316 RMS(Int)= 0.00001073 Iteration 2 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000933 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000933 Iteration 1 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04417 -0.00005 -0.00010 -0.00009 -0.00019 2.04398 R2 2.04537 -0.00005 -0.00001 -0.00010 -0.00011 2.04526 R3 2.55654 -0.00074 -0.00004 -0.00064 -0.00068 2.55586 R4 4.27389 0.01910 0.00000 0.00000 0.00000 4.27389 R5 2.04653 -0.00007 0.00088 0.00028 0.00115 2.04768 R6 2.04683 -0.00019 -0.00072 -0.00024 -0.00097 2.04586 R7 4.15740 0.01122 0.00000 0.00000 0.00000 4.15740 R8 5.15055 0.00313 -0.00162 -0.00472 -0.00633 5.14422 R9 4.49936 0.00413 0.00233 0.00062 0.00296 4.50232 R10 4.15884 0.00462 -0.00370 -0.00461 -0.00831 4.15053 R11 2.04889 -0.00008 -0.00005 -0.00035 -0.00040 2.04849 R12 2.04385 -0.00007 0.00020 -0.00025 -0.00006 2.04380 R13 2.55626 0.00008 0.00080 -0.00097 -0.00017 2.55609 R14 2.06116 -0.00009 -0.00013 0.00000 -0.00013 2.06103 R15 2.72898 0.00078 -0.00107 0.00160 0.00053 2.72951 R16 2.06045 -0.00012 -0.00005 0.00002 -0.00003 2.06042 R17 2.56027 -0.00049 0.00048 -0.00080 -0.00032 2.55995 R18 2.05088 0.00125 0.00019 -0.00018 0.00002 2.05090 R19 2.04487 -0.00001 0.00010 -0.00005 0.00005 2.04492 A1 1.99438 -0.00019 -0.00048 -0.00128 -0.00176 1.99263 A2 2.13669 0.00003 0.00027 0.00002 0.00030 2.13699 A3 2.13117 0.00019 0.00063 0.00075 0.00138 2.13255 A4 2.12909 0.00065 0.00108 0.00016 0.00126 2.13034 A5 2.13605 0.00005 -0.00112 -0.00142 -0.00253 2.13352 A6 1.98740 -0.00023 0.00006 0.00179 0.00183 1.98923 A7 1.40222 0.00324 -0.00160 0.00074 -0.00087 1.40135 A8 1.17215 0.00370 -0.00105 -0.00027 -0.00133 1.17082 A9 1.42914 0.00142 0.00278 0.00257 0.00535 1.43449 A10 1.97754 -0.00008 -0.00053 -0.00055 -0.00108 1.97646 A11 2.15239 -0.00003 0.00018 -0.00040 -0.00022 2.15218 A12 2.13087 0.00010 0.00042 0.00031 0.00074 2.13161 A13 2.11253 -0.00056 0.00017 -0.00102 -0.00086 2.11167 A14 2.12406 0.00107 0.00042 -0.00025 0.00018 2.12424 A15 2.03576 -0.00046 -0.00049 0.00091 0.00041 2.03618 A16 1.78457 0.00005 0.00038 -0.00067 -0.00028 1.78429 A17 1.73466 0.00019 -0.00141 -0.00057 -0.00199 1.73267 A18 2.03670 -0.00045 -0.00032 0.00068 0.00036 2.03706 A19 2.12072 0.00158 0.00083 0.00080 0.00164 2.12237 A20 2.11325 -0.00101 -0.00049 -0.00132 -0.00179 2.11146 A21 1.88921 -0.00246 0.00067 0.00046 0.00114 1.89035 A22 1.49796 0.00064 0.00049 0.00270 0.00319 1.50115 A23 2.14176 0.00100 0.00108 0.00231 0.00339 2.14514 A24 2.12572 -0.00002 0.00039 0.00115 0.00154 2.12726 A25 1.98505 -0.00049 -0.00128 -0.00364 -0.00491 1.98014 A26 1.50357 0.00193 -0.00027 0.00006 -0.00021 1.50336 D1 -2.89037 -0.00098 0.00004 0.00130 0.00134 -2.88903 D2 -0.02846 0.00106 0.00017 0.00395 0.00411 -0.02434 D3 0.02016 -0.00089 0.00235 -0.00165 0.00070 0.02087 D4 2.88208 0.00114 0.00247 0.00101 0.00348 2.88555 D5 -1.44502 -0.00126 -0.00081 -0.00059 -0.00140 -1.44642 D6 -1.93274 -0.00045 -0.00161 -0.00043 -0.00203 -1.93477 D7 1.95433 -0.00317 -0.00071 -0.00258 -0.00331 1.95102 D8 1.46661 -0.00235 -0.00152 -0.00242 -0.00395 1.46266 D9 1.53065 0.00233 -0.00019 -0.00113 -0.00128 1.52937 D10 -1.86985 0.00435 0.00010 0.00114 0.00127 -1.86859 D11 1.03144 0.00031 -0.00035 0.00289 0.00255 1.03399 D12 3.12795 -0.00010 -0.00106 0.00320 0.00216 3.13011 D13 -0.22271 -0.00005 -0.00250 0.00016 -0.00234 -0.22505 D14 -2.20600 0.00042 -0.00135 0.00308 0.00173 -2.20427 D15 0.93300 0.00079 -0.00172 -0.00091 -0.00265 0.93036 D16 2.90154 -0.00017 0.00110 0.00054 0.00163 2.90318 D17 -0.40302 0.00020 0.00170 -0.00202 -0.00032 -0.40334 D18 0.00091 -0.00012 0.00076 0.00400 0.00477 0.00567 D19 2.97953 0.00026 0.00137 0.00145 0.00282 2.98234 D20 -1.10443 -0.00067 -0.00212 -0.00173 -0.00385 -1.10827 D21 -2.97573 -0.00075 -0.00055 -0.00091 -0.00147 -2.97720 D22 -0.00176 -0.00009 -0.00025 0.00000 -0.00024 -0.00200 D23 1.88100 -0.00032 -0.00148 -0.00434 -0.00583 1.87517 D24 0.00969 -0.00041 0.00009 -0.00353 -0.00345 0.00624 D25 2.98367 0.00025 0.00039 -0.00262 -0.00222 2.98144 D26 0.42994 -0.00230 -0.00107 -0.00022 -0.00129 0.42865 D27 -2.99176 -0.00019 -0.00041 -0.00158 -0.00200 -2.99376 D28 -2.88658 -0.00154 -0.00071 0.00093 0.00021 -2.88637 D29 -0.02509 0.00057 -0.00006 -0.00043 -0.00050 -0.02560 D30 -0.30528 0.00068 0.00170 0.00014 0.00184 -0.30344 D31 -2.07438 0.00211 0.00294 0.00151 0.00443 -2.06995 D32 1.32680 0.00011 0.00213 0.00215 0.00426 1.33106 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.010041 0.001800 NO RMS Displacement 0.002983 0.001200 NO Predicted change in Energy=-7.032421D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.381534 -0.214853 4.005460 2 1 0 -4.876379 -1.173368 3.926128 3 1 0 -5.042420 0.605960 4.252198 4 6 0 -3.035189 -0.095192 4.053382 5 1 0 -2.549991 0.823938 4.359872 6 1 0 -2.377950 -0.955337 4.037134 7 6 0 -5.106851 0.120396 1.889672 8 1 0 -4.625723 -0.844269 1.775530 9 1 0 -6.182713 0.053038 1.977380 10 6 0 -4.475134 1.296155 1.670324 11 1 0 -5.036525 2.226734 1.578803 12 6 0 -3.037375 1.411354 1.746866 13 1 0 -2.623964 2.419712 1.713365 14 6 0 -2.254735 0.346437 2.044439 15 1 0 -2.561740 -0.679112 1.865971 16 1 0 -1.194801 0.451694 2.235375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081627 0.000000 3 H 1.082305 1.816562 0.000000 4 C 1.352501 2.137437 2.135444 0.000000 5 H 2.135239 3.096683 2.504259 1.083584 0.000000 6 H 2.136275 2.510380 3.095691 1.082625 1.816475 7 C 2.261644 2.423653 2.412768 3.003315 3.624140 8 H 2.329888 2.190024 2.900118 2.877416 3.710849 9 H 2.725641 2.647300 2.603994 3.773415 4.412168 10 C 2.782942 3.368708 2.732079 3.112596 3.341083 11 H 3.504144 4.134764 3.126337 3.939573 3.985603 12 C 3.090722 3.848624 3.308407 2.754942 2.722205 13 H 3.909435 4.783295 3.947695 3.459701 3.091272 14 C 2.946850 3.567013 3.565493 2.200000 2.382523 15 H 2.846858 3.137848 3.674135 2.312981 2.911845 16 H 3.705773 4.365030 4.346901 2.644100 2.547272 6 7 8 9 10 6 H 0.000000 7 C 3.635340 0.000000 8 H 3.190560 1.084016 0.000000 9 H 4.442480 1.081531 1.808347 0.000000 10 C 3.881906 1.352623 2.148292 2.134350 0.000000 11 H 4.820477 2.130316 3.104597 2.489492 1.090648 12 C 3.358780 2.443297 2.758896 3.433848 1.444397 13 H 4.105044 3.388608 3.829423 4.282003 2.165886 14 C 2.383408 2.865243 2.666773 3.939492 2.443788 15 H 2.196367 2.667840 2.072555 3.695931 2.756998 16 H 2.574085 3.941244 3.696242 5.010465 3.434092 11 12 13 14 15 11 H 0.000000 12 C 2.165570 0.000000 13 H 2.424005 1.090329 0.000000 14 C 3.389792 1.354667 2.131762 0.000000 15 H 3.827659 2.147200 3.103204 1.085290 0.000000 16 H 4.282605 2.134167 2.487589 1.082125 1.812099 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 -1.398514 -0.889179 -0.255050 2 1 0 -1.740169 -1.531856 0.545047 3 1 0 -1.078496 -1.418904 -1.142949 4 6 0 -1.599092 0.448343 -0.247132 5 1 0 -1.467621 1.054926 -1.135348 6 1 0 -2.133065 0.947580 0.551437 7 6 0 0.677029 -1.358378 0.511113 8 1 0 0.201169 -1.041282 1.432035 9 1 0 0.745455 -2.433386 0.414234 10 6 0 1.359203 -0.518062 -0.300118 11 1 0 2.004340 -0.901751 -1.091380 12 6 0 1.117174 0.905901 -0.294498 13 1 0 1.592882 1.487068 -1.084919 14 6 0 0.193171 1.465690 0.522801 15 1 0 -0.129989 1.004561 1.450585 16 1 0 -0.088341 2.507156 0.438568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3259250 3.7244629 2.3809323 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4186926052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000187 -0.000180 -0.001187 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.106325647726 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0051 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 0.006528838 -0.002918888 0.018939854 2 1 -0.000052791 0.000003786 -0.000049262 3 1 -0.000047657 -0.000021637 -0.000054549 4 6 -0.008218845 -0.004505653 0.021377073 5 1 -0.000197785 -0.000010887 0.000072300 6 1 0.000035756 -0.000195287 -0.000047915 7 6 -0.006654878 0.002842842 -0.018952835 8 1 0.000027708 -0.000049050 0.000089808 9 1 0.000066405 -0.000019505 0.000051286 10 6 0.000052267 0.000203053 0.000007076 11 1 0.000037667 -0.000027190 0.000044315 12 6 0.000117273 0.000058987 0.000121116 13 1 -0.000046675 -0.000051543 -0.000065049 14 6 0.008100699 0.004890309 -0.021540794 15 1 0.000199985 -0.000014324 0.000075904 16 1 0.000052033 -0.000185012 -0.000068330 ------------------------------------------------------------------- Cartesian Forces: Max 0.021540794 RMS 0.006324732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019074170 RMS 0.002900314 Search for a local minimum. Step number 12 out of a maximum of 87 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 6 7 8 9 10 11 12 DE= -9.28D-06 DEPred=-7.03D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 1.8640D+00 6.5269D-02 Trust test= 1.32D+00 RLast= 2.18D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00861 0.01110 0.01283 0.01611 0.02172 Eigenvalues --- 0.02519 0.02873 0.03351 0.03592 0.04032 Eigenvalues --- 0.04523 0.04956 0.06135 0.06994 0.07971 Eigenvalues --- 0.09726 0.12804 0.14064 0.14960 0.15911 Eigenvalues --- 0.16020 0.16058 0.16235 0.18012 0.20645 Eigenvalues --- 0.25994 0.29567 0.34478 0.35438 0.36827 Eigenvalues --- 0.37200 0.37211 0.37234 0.37276 0.37359 Eigenvalues --- 0.37886 0.43098 0.52488 0.67604 0.71253 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.12454131D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12509 -0.02382 -0.08675 -0.07953 0.06501 Iteration 1 RMS(Cart)= 0.00106888 RMS(Int)= 0.00000533 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000529 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04398 0.00002 -0.00006 0.00014 0.00008 2.04406 R2 2.04526 0.00000 -0.00003 0.00006 0.00003 2.04529 R3 2.55586 -0.00034 -0.00017 0.00025 0.00008 2.55594 R4 4.27389 0.01907 0.00000 0.00000 0.00000 4.27389 R5 2.04768 -0.00038 0.00037 -0.00041 -0.00005 2.04762 R6 2.04586 0.00006 -0.00024 0.00054 0.00030 2.04616 R7 4.15740 0.01128 0.00000 0.00000 0.00000 4.15740 R8 5.14422 0.00329 -0.00239 0.00067 -0.00173 5.14249 R9 4.50232 0.00408 0.00006 0.00159 0.00165 4.50397 R10 4.15053 0.00474 -0.00087 -0.00152 -0.00239 4.14814 R11 2.04849 0.00005 -0.00005 0.00013 0.00007 2.04857 R12 2.04380 -0.00006 0.00000 -0.00014 -0.00013 2.04367 R13 2.55609 0.00010 0.00029 0.00005 0.00035 2.55643 R14 2.06103 -0.00005 -0.00011 0.00004 -0.00007 2.06096 R15 2.72951 0.00039 -0.00033 0.00043 0.00010 2.72962 R16 2.06042 -0.00006 -0.00014 0.00006 -0.00009 2.06034 R17 2.55995 -0.00061 0.00011 -0.00023 -0.00012 2.55983 R18 2.05090 0.00124 0.00003 -0.00011 -0.00007 2.05083 R19 2.04492 0.00002 0.00001 0.00010 0.00011 2.04504 A1 1.99263 -0.00007 -0.00044 -0.00045 -0.00089 1.99174 A2 2.13699 0.00003 0.00013 0.00028 0.00041 2.13740 A3 2.13255 0.00006 0.00049 0.00027 0.00077 2.13332 A4 2.13034 0.00035 0.00049 -0.00103 -0.00053 2.12981 A5 2.13352 0.00033 -0.00083 0.00017 -0.00065 2.13287 A6 1.98923 -0.00023 0.00030 0.00089 0.00119 1.99042 A7 1.40135 0.00330 -0.00006 -0.00046 -0.00053 1.40083 A8 1.17082 0.00376 -0.00004 -0.00067 -0.00072 1.17010 A9 1.43449 0.00136 0.00063 0.00099 0.00161 1.43611 A10 1.97646 -0.00003 -0.00030 -0.00006 -0.00036 1.97610 A11 2.15218 0.00002 0.00001 0.00029 0.00030 2.15247 A12 2.13161 0.00004 0.00028 0.00027 0.00055 2.13216 A13 2.11167 -0.00036 -0.00012 0.00012 0.00001 2.11167 A14 2.12424 0.00088 0.00026 -0.00016 0.00010 2.12434 A15 2.03618 -0.00046 -0.00019 0.00014 -0.00005 2.03612 A16 1.78429 0.00003 -0.00006 -0.00031 -0.00037 1.78392 A17 1.73267 0.00026 0.00010 0.00001 0.00012 1.73279 A18 2.03706 -0.00043 -0.00007 0.00008 0.00002 2.03708 A19 2.12237 0.00142 0.00037 -0.00015 0.00022 2.12259 A20 2.11146 -0.00087 -0.00018 0.00009 -0.00007 2.11139 A21 1.89035 -0.00251 0.00017 0.00013 0.00030 1.89065 A22 1.50115 0.00057 0.00084 0.00083 0.00167 1.50282 A23 2.14514 0.00093 0.00083 0.00072 0.00155 2.14669 A24 2.12726 -0.00021 0.00057 0.00051 0.00108 2.12834 A25 1.98014 -0.00024 -0.00133 -0.00139 -0.00272 1.97742 A26 1.50336 0.00194 0.00020 0.00007 0.00027 1.50364 D1 -2.88903 -0.00104 -0.00022 -0.00062 -0.00084 -2.88987 D2 -0.02434 0.00095 -0.00031 -0.00032 -0.00062 -0.02496 D3 0.02087 -0.00095 0.00076 -0.00010 0.00066 0.02153 D4 2.88555 0.00104 0.00067 0.00021 0.00088 2.88644 D5 -1.44642 -0.00135 -0.00011 -0.00052 -0.00064 -1.44705 D6 -1.93477 -0.00047 -0.00047 -0.00035 -0.00081 -1.93558 D7 1.95102 -0.00326 0.00015 -0.00073 -0.00059 1.95042 D8 1.46266 -0.00238 -0.00021 -0.00056 -0.00076 1.46190 D9 1.52937 0.00242 0.00045 -0.00031 0.00015 1.52952 D10 -1.86859 0.00434 0.00041 -0.00030 0.00013 -1.86846 D11 1.03399 0.00015 0.00015 0.00064 0.00079 1.03479 D12 3.13011 -0.00021 0.00010 0.00063 0.00074 3.13085 D13 -0.22505 0.00006 -0.00087 -0.00024 -0.00111 -0.22615 D14 -2.20427 0.00029 0.00025 0.00095 0.00119 -2.20308 D15 0.93036 0.00085 -0.00095 -0.00079 -0.00175 0.92860 D16 2.90318 -0.00011 0.00108 0.00119 0.00227 2.90544 D17 -0.40334 0.00028 0.00077 0.00191 0.00268 -0.40066 D18 0.00567 -0.00024 0.00119 -0.00146 -0.00028 0.00540 D19 2.98234 0.00015 0.00088 -0.00075 0.00014 2.98248 D20 -1.10827 -0.00062 -0.00137 -0.00038 -0.00175 -1.11002 D21 -2.97720 -0.00078 -0.00143 -0.00024 -0.00167 -2.97887 D22 -0.00200 -0.00012 -0.00045 -0.00008 -0.00052 -0.00252 D23 1.87517 -0.00024 -0.00165 0.00031 -0.00135 1.87382 D24 0.00624 -0.00040 -0.00172 0.00045 -0.00127 0.00497 D25 2.98144 0.00025 -0.00074 0.00061 -0.00012 2.98132 D26 0.42865 -0.00234 -0.00061 0.00020 -0.00041 0.42824 D27 -2.99376 -0.00021 -0.00049 -0.00071 -0.00121 -2.99497 D28 -2.88637 -0.00160 0.00044 0.00037 0.00080 -2.88557 D29 -0.02560 0.00053 0.00055 -0.00055 0.00000 -0.02559 D30 -0.30344 0.00055 0.00074 0.00016 0.00089 -0.30254 D31 -2.06995 0.00192 0.00166 0.00007 0.00172 -2.06823 D32 1.33106 -0.00003 0.00131 0.00067 0.00197 1.33303 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.003903 0.001800 NO RMS Displacement 0.001068 0.001200 YES Predicted change in Energy=-1.524606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.381684 -0.214113 4.005352 2 1 0 -4.876808 -1.172433 3.924847 3 1 0 -5.043308 0.606195 4.251866 4 6 0 -3.035303 -0.094295 4.053139 5 1 0 -2.550709 0.824967 4.360088 6 1 0 -2.378407 -0.954885 4.036127 7 6 0 -5.107031 0.119983 1.889392 8 1 0 -4.625604 -0.844695 1.776251 9 1 0 -6.182770 0.052008 1.977274 10 6 0 -4.475177 1.296128 1.671383 11 1 0 -5.036508 2.226799 1.580868 12 6 0 -3.037340 1.411236 1.747637 13 1 0 -2.623849 2.419497 1.713708 14 6 0 -2.254438 0.346292 2.044126 15 1 0 -2.559975 -0.679705 1.865926 16 1 0 -1.194114 0.450308 2.233915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081668 0.000000 3 H 1.082322 1.816090 0.000000 4 C 1.352546 2.137751 2.135945 0.000000 5 H 2.134946 3.096736 2.504520 1.083555 0.000000 6 H 2.136073 2.510322 3.095999 1.082782 1.817282 7 C 2.261644 2.422069 2.412829 3.003294 3.624379 8 H 2.329382 2.187916 2.899694 2.876869 3.710684 9 H 2.725405 2.645343 2.603703 3.773218 4.412158 10 C 2.781542 3.366482 2.730873 3.111153 3.339866 11 H 3.502137 4.132132 3.124200 3.937565 3.983515 12 C 3.089708 3.846977 3.308044 2.753538 2.721291 13 H 3.908647 4.781937 3.947669 3.458523 3.090502 14 C 2.947140 3.566575 3.566435 2.200000 2.383398 15 H 2.848253 3.138415 3.676029 2.313557 2.912897 16 H 3.706757 4.365177 4.348876 2.645024 2.549771 6 7 8 9 10 6 H 0.000000 7 C 3.634447 0.000000 8 H 3.188898 1.084056 0.000000 9 H 4.441384 1.081461 1.808108 0.000000 10 C 3.880144 1.352807 2.148663 2.134779 0.000000 11 H 4.818393 2.130454 3.105011 2.490134 1.090611 12 C 3.357069 2.443573 2.759099 3.434234 1.444451 13 H 4.103697 3.388927 3.829607 4.282569 2.165910 14 C 2.382540 2.865737 2.666952 3.939907 2.443933 15 H 2.195100 2.669747 2.074147 3.697627 2.758580 16 H 2.573924 3.941920 3.696162 5.011108 3.434709 11 12 13 14 15 11 H 0.000000 12 C 2.165554 0.000000 13 H 2.423985 1.090283 0.000000 14 C 3.389812 1.354603 2.131624 0.000000 15 H 3.829130 2.148000 3.103596 1.085255 0.000000 16 H 4.283268 2.134791 2.488466 1.082186 1.810503 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 -1.398014 -0.889270 -0.255075 2 1 0 -1.738375 -1.531939 0.545635 3 1 0 -1.078085 -1.419948 -1.142457 4 6 0 -1.598439 0.448322 -0.247437 5 1 0 -1.467362 1.054127 -1.136206 6 1 0 -2.131811 0.947352 0.551875 7 6 0 0.677238 -1.358476 0.511872 8 1 0 0.200631 -1.041012 1.432328 9 1 0 0.745195 -2.433500 0.415627 10 6 0 1.358291 -0.518214 -0.300663 11 1 0 2.002487 -0.902052 -1.092568 12 6 0 1.116408 0.905829 -0.295037 13 1 0 1.592258 1.486957 -1.085337 14 6 0 0.193391 1.466097 0.522941 15 1 0 -0.130289 1.006479 1.451251 16 1 0 -0.087895 2.507811 0.440248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3237271 3.7266379 2.3818629 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4219187260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000097 -0.000062 -0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.106324054266 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0051 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 0.006499884 -0.002954823 0.018895025 2 1 0.000007516 -0.000019218 0.000015186 3 1 0.000028005 -0.000000464 -0.000011330 4 6 -0.008365038 -0.004608868 0.021418440 5 1 -0.000132921 -0.000045774 0.000061409 6 1 0.000036506 -0.000090262 -0.000003150 7 6 -0.006456947 0.003046163 -0.018858313 8 1 0.000027613 -0.000006795 -0.000009153 9 1 0.000044727 0.000030579 0.000006531 10 6 -0.000058355 -0.000050616 -0.000019379 11 1 0.000025111 -0.000030834 0.000023640 12 6 0.000114628 -0.000005827 0.000018888 13 1 -0.000043593 -0.000024860 -0.000028043 14 6 0.008228996 0.004760728 -0.021529455 15 1 0.000025616 0.000028078 0.000057328 16 1 0.000018252 -0.000027206 -0.000037623 ------------------------------------------------------------------- Cartesian Forces: Max 0.021529455 RMS 0.006322155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019168199 RMS 0.002911968 Search for a local minimum. Step number 13 out of a maximum of 87 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 6 7 8 9 10 11 12 13 DE= -1.59D-06 DEPred=-1.52D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.75D-03 DXNew= 1.8640D+00 2.6250D-02 Trust test= 1.05D+00 RLast= 8.75D-03 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00873 0.01071 0.01169 0.01727 0.02222 Eigenvalues --- 0.02340 0.02911 0.03327 0.03866 0.04017 Eigenvalues --- 0.04275 0.04957 0.06007 0.07017 0.07627 Eigenvalues --- 0.09797 0.12894 0.14018 0.15312 0.15943 Eigenvalues --- 0.16026 0.16065 0.16234 0.18129 0.20761 Eigenvalues --- 0.26163 0.29392 0.33980 0.35352 0.36668 Eigenvalues --- 0.37192 0.37203 0.37246 0.37270 0.37357 Eigenvalues --- 0.37501 0.43289 0.52648 0.71049 0.71302 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.08166700D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02792 0.05593 -0.14089 0.03763 0.01941 Iteration 1 RMS(Cart)= 0.00074254 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000156 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04406 0.00001 0.00000 0.00004 0.00004 2.04410 R2 2.04529 -0.00002 -0.00001 -0.00004 -0.00005 2.04524 R3 2.55594 -0.00041 -0.00007 -0.00005 -0.00013 2.55581 R4 4.27389 0.01917 0.00000 0.00000 0.00000 4.27389 R5 2.04762 -0.00035 -0.00001 -0.00014 -0.00014 2.04748 R6 2.04616 -0.00005 0.00006 0.00018 0.00024 2.04640 R7 4.15740 0.01132 0.00000 0.00000 0.00000 4.15740 R8 5.14249 0.00333 -0.00100 0.00070 -0.00031 5.14218 R9 4.50397 0.00403 -0.00049 0.00147 0.00098 4.50495 R10 4.14814 0.00477 0.00032 -0.00093 -0.00062 4.14752 R11 2.04857 0.00002 -0.00002 0.00007 0.00006 2.04862 R12 2.04367 -0.00005 -0.00005 -0.00008 -0.00013 2.04353 R13 2.55643 -0.00025 -0.00004 -0.00005 -0.00009 2.55634 R14 2.06096 -0.00004 -0.00003 -0.00008 -0.00011 2.06085 R15 2.72962 0.00031 0.00013 -0.00019 -0.00006 2.72956 R16 2.06034 -0.00004 -0.00007 -0.00005 -0.00012 2.06022 R17 2.55983 -0.00067 -0.00006 -0.00008 -0.00015 2.55968 R18 2.05083 0.00126 -0.00003 -0.00006 -0.00009 2.05074 R19 2.04504 0.00001 -0.00002 0.00006 0.00005 2.04508 A1 1.99174 0.00002 -0.00016 0.00011 -0.00005 1.99169 A2 2.13740 -0.00001 0.00001 0.00003 0.00004 2.13744 A3 2.13332 -0.00002 0.00015 -0.00009 0.00006 2.13338 A4 2.12981 0.00040 0.00001 -0.00040 -0.00038 2.12943 A5 2.13287 0.00032 -0.00021 -0.00009 -0.00030 2.13258 A6 1.99042 -0.00027 0.00019 0.00033 0.00052 1.99093 A7 1.40083 0.00334 0.00037 -0.00029 0.00008 1.40091 A8 1.17010 0.00379 0.00021 -0.00063 -0.00042 1.16968 A9 1.43611 0.00132 -0.00028 0.00027 -0.00002 1.43608 A10 1.97610 0.00003 -0.00004 0.00013 0.00009 1.97619 A11 2.15247 -0.00001 -0.00003 -0.00006 -0.00009 2.15238 A12 2.13216 -0.00002 0.00007 -0.00010 -0.00003 2.13213 A13 2.11167 -0.00034 -0.00012 0.00016 0.00004 2.11171 A14 2.12434 0.00082 0.00002 -0.00012 -0.00010 2.12424 A15 2.03612 -0.00042 0.00003 -0.00004 0.00000 2.03612 A16 1.78392 0.00002 -0.00016 -0.00062 -0.00078 1.78314 A17 1.73279 0.00027 0.00040 0.00004 0.00044 1.73323 A18 2.03708 -0.00043 0.00005 -0.00015 -0.00010 2.03697 A19 2.12259 0.00140 0.00002 -0.00008 -0.00006 2.12253 A20 2.11139 -0.00087 0.00000 0.00018 0.00018 2.11157 A21 1.89065 -0.00255 -0.00007 -0.00024 -0.00030 1.89035 A22 1.50282 0.00053 0.00042 0.00046 0.00087 1.50369 A23 2.14669 0.00090 0.00026 0.00026 0.00051 2.14721 A24 2.12834 -0.00032 0.00025 0.00005 0.00030 2.12864 A25 1.97742 -0.00010 -0.00052 -0.00029 -0.00081 1.97661 A26 1.50364 0.00194 0.00018 -0.00001 0.00018 1.50381 D1 -2.88987 -0.00097 -0.00013 0.00072 0.00060 -2.88927 D2 -0.02496 0.00100 -0.00013 0.00006 -0.00007 -0.02504 D3 0.02153 -0.00098 -0.00015 0.00100 0.00085 0.02238 D4 2.88644 0.00099 -0.00016 0.00034 0.00018 2.88661 D5 -1.44705 -0.00139 0.00013 -0.00111 -0.00097 -1.44803 D6 -1.93558 -0.00048 0.00015 -0.00089 -0.00074 -1.93632 D7 1.95042 -0.00328 0.00020 -0.00045 -0.00025 1.95018 D8 1.46190 -0.00237 0.00021 -0.00023 -0.00002 1.46189 D9 1.52952 0.00244 0.00023 -0.00005 0.00018 1.52971 D10 -1.86846 0.00435 0.00020 -0.00076 -0.00056 -1.86902 D11 1.03479 0.00016 0.00027 0.00110 0.00137 1.03615 D12 3.13085 -0.00020 0.00041 0.00075 0.00116 3.13201 D13 -0.22615 0.00011 0.00015 0.00060 0.00075 -0.22540 D14 -2.20308 0.00022 0.00057 0.00077 0.00134 -2.20174 D15 0.92860 0.00094 -0.00011 0.00045 0.00034 0.92894 D16 2.90544 -0.00019 0.00051 -0.00023 0.00028 2.90573 D17 -0.40066 0.00018 -0.00001 -0.00021 -0.00022 -0.40088 D18 0.00540 -0.00020 0.00050 -0.00007 0.00043 0.00583 D19 2.98248 0.00018 -0.00002 -0.00004 -0.00007 2.98241 D20 -1.11002 -0.00058 -0.00033 -0.00028 -0.00061 -1.11063 D21 -2.97887 -0.00076 -0.00073 0.00010 -0.00063 -2.97950 D22 -0.00252 -0.00013 -0.00025 -0.00024 -0.00048 -0.00301 D23 1.87382 -0.00022 -0.00085 -0.00024 -0.00109 1.87274 D24 0.00497 -0.00039 -0.00124 0.00014 -0.00111 0.00387 D25 2.98132 0.00023 -0.00076 -0.00020 -0.00096 2.98036 D26 0.42824 -0.00233 -0.00007 0.00016 0.00009 0.42833 D27 -2.99497 -0.00019 -0.00020 0.00017 -0.00003 -2.99499 D28 -2.88557 -0.00163 0.00044 -0.00022 0.00021 -2.88536 D29 -0.02559 0.00051 0.00031 -0.00021 0.00010 -0.02550 D30 -0.30254 0.00053 -0.00002 -0.00051 -0.00053 -0.30307 D31 -2.06823 0.00187 0.00022 -0.00015 0.00008 -2.06815 D32 1.33303 -0.00006 0.00024 -0.00020 0.00004 1.33307 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002589 0.001800 NO RMS Displacement 0.000742 0.001200 YES Predicted change in Energy=-3.681753D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.381806 -0.214757 4.005435 2 1 0 -4.876239 -1.173494 3.925370 3 1 0 -5.044071 0.605139 4.251472 4 6 0 -3.035581 -0.093870 4.053000 5 1 0 -2.552079 0.825834 4.360078 6 1 0 -2.378194 -0.954248 4.036291 7 6 0 -5.106870 0.120378 1.889542 8 1 0 -4.625554 -0.844331 1.775909 9 1 0 -6.182516 0.052565 1.977819 10 6 0 -4.474965 1.296430 1.671475 11 1 0 -5.036109 2.227218 1.581716 12 6 0 -3.037112 1.411205 1.747301 13 1 0 -2.623499 2.419328 1.712756 14 6 0 -2.254508 0.346184 2.043949 15 1 0 -2.559873 -0.679913 1.866325 16 1 0 -1.194051 0.449621 2.233461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081689 0.000000 3 H 1.082294 1.816052 0.000000 4 C 1.352478 2.137732 2.135893 0.000000 5 H 2.134596 3.096450 2.504102 1.083479 0.000000 6 H 2.135945 2.510100 3.095948 1.082907 1.817626 7 C 2.261644 2.423198 2.411980 3.002780 3.623282 8 H 2.329498 2.188921 2.899057 2.876864 3.710348 9 H 2.724930 2.646230 2.602093 3.772402 4.410575 10 C 2.782038 3.367728 2.730961 3.110695 3.338794 11 H 3.502252 4.133172 3.123907 3.936598 3.981655 12 C 3.090489 3.847992 3.308851 2.753452 2.721125 13 H 3.909785 4.783185 3.949117 3.458715 3.090734 14 C 2.947453 3.566881 3.566774 2.200002 2.383918 15 H 2.848087 3.138286 3.675802 2.313286 2.913098 16 H 3.707165 4.365269 4.349622 2.645248 2.551132 6 7 8 9 10 6 H 0.000000 7 C 3.634422 0.000000 8 H 3.189363 1.084085 0.000000 9 H 4.441153 1.081391 1.808126 0.000000 10 C 3.879995 1.352759 2.148591 2.134660 0.000000 11 H 4.817798 2.130385 3.104944 2.490032 1.090553 12 C 3.356936 2.443433 2.758878 3.434037 1.444419 13 H 4.103657 3.388739 3.829319 4.282339 2.165763 14 C 2.382404 2.865449 2.666652 3.939522 2.443796 15 H 2.194771 2.669868 2.074185 3.697633 2.758890 16 H 2.573565 3.941679 3.695792 5.010767 3.434722 11 12 13 14 15 11 H 0.000000 12 C 2.165476 0.000000 13 H 2.423791 1.090220 0.000000 14 C 3.389580 1.354525 2.131612 0.000000 15 H 3.829380 2.148185 3.103695 1.085207 0.000000 16 H 4.283227 2.134917 2.488815 1.082212 1.810002 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 -1.401137 -0.885277 -0.254575 2 1 0 -1.744248 -1.526194 0.546393 3 1 0 -1.082450 -1.417743 -1.141299 4 6 0 -1.596696 0.452971 -0.247981 5 1 0 -1.463375 1.057213 -1.137387 6 1 0 -2.128845 0.954263 0.550900 7 6 0 0.673015 -1.360273 0.511786 8 1 0 0.197705 -1.041265 1.432414 9 1 0 0.737416 -2.435432 0.415392 10 6 0 1.356722 -0.522203 -0.300704 11 1 0 1.999211 -0.908010 -1.092957 12 6 0 1.119397 0.902573 -0.294834 13 1 0 1.597541 1.482253 -1.084727 14 6 0 0.197893 1.465490 0.522903 15 1 0 -0.127857 1.007126 1.451053 16 1 0 -0.080269 2.508104 0.440653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3242189 3.7264152 2.3818454 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4231267400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000066 0.000036 0.001523 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.106323633940 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0051 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 0.006404376 -0.002964556 0.018835593 2 1 0.000009639 -0.000005529 -0.000012746 3 1 0.000016007 0.000008329 0.000019438 4 6 -0.008298486 -0.004690935 0.021481261 5 1 -0.000069053 -0.000024725 0.000037067 6 1 0.000029832 -0.000023835 0.000000848 7 6 -0.006473395 0.002981437 -0.018864904 8 1 0.000018115 -0.000001904 -0.000000631 9 1 0.000006139 0.000018590 0.000007536 10 6 -0.000053778 -0.000029367 0.000010536 11 1 0.000007567 -0.000005722 0.000001137 12 6 0.000093070 0.000019646 -0.000004027 13 1 -0.000014784 0.000001743 -0.000017938 14 6 0.008342471 0.004679654 -0.021496515 15 1 -0.000028552 0.000019495 0.000037102 16 1 0.000010833 0.000017678 -0.000033759 ------------------------------------------------------------------- Cartesian Forces: Max 0.021496515 RMS 0.006319943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019161897 RMS 0.002909645 Search for a local minimum. Step number 14 out of a maximum of 87 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 6 7 8 9 10 11 12 13 14 DE= -4.20D-07 DEPred=-3.68D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.34D-03 DXMaxT set to 1.11D+00 ITU= 0 1 1 1 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00829 0.00968 0.01119 0.01716 0.02216 Eigenvalues --- 0.02568 0.02867 0.03276 0.03727 0.03979 Eigenvalues --- 0.04413 0.05140 0.05999 0.06840 0.08047 Eigenvalues --- 0.09942 0.12779 0.13629 0.15037 0.15933 Eigenvalues --- 0.16031 0.16062 0.16242 0.17922 0.21354 Eigenvalues --- 0.26104 0.29511 0.32745 0.35255 0.36287 Eigenvalues --- 0.37163 0.37215 0.37229 0.37272 0.37340 Eigenvalues --- 0.37414 0.44597 0.52743 0.70342 0.72869 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.06752376D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27214 -0.16032 -0.15746 0.02962 0.01603 Iteration 1 RMS(Cart)= 0.00050210 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000125 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04410 0.00000 0.00003 -0.00001 0.00002 2.04411 R2 2.04524 0.00000 -0.00001 -0.00001 -0.00002 2.04522 R3 2.55581 -0.00031 0.00001 -0.00002 -0.00001 2.55581 R4 4.27389 0.01916 0.00000 0.00000 0.00000 4.27389 R5 2.04748 -0.00032 -0.00011 -0.00006 -0.00017 2.04731 R6 2.04640 -0.00009 0.00016 0.00004 0.00020 2.04660 R7 4.15740 0.01130 0.00000 0.00000 0.00000 4.15740 R8 5.14218 0.00335 0.00000 0.00077 0.00077 5.14295 R9 4.50495 0.00403 0.00022 0.00116 0.00138 4.50633 R10 4.14752 0.00477 0.00009 -0.00070 -0.00061 4.14691 R11 2.04862 0.00001 0.00005 0.00001 0.00005 2.04868 R12 2.04353 -0.00001 -0.00006 -0.00002 -0.00008 2.04346 R13 2.55634 -0.00015 0.00001 -0.00003 -0.00002 2.55632 R14 2.06085 -0.00001 -0.00003 -0.00005 -0.00008 2.06077 R15 2.72956 0.00039 0.00000 0.00013 0.00013 2.72969 R16 2.06022 0.00000 -0.00005 -0.00003 -0.00007 2.06014 R17 2.55968 -0.00062 -0.00004 -0.00007 -0.00011 2.55958 R18 2.05074 0.00127 -0.00004 -0.00004 -0.00008 2.05067 R19 2.04508 0.00001 0.00002 0.00002 0.00004 2.04513 A1 1.99169 0.00002 -0.00002 0.00010 0.00008 1.99177 A2 2.13744 0.00000 0.00004 -0.00003 0.00001 2.13745 A3 2.13338 -0.00002 0.00003 -0.00013 -0.00010 2.13328 A4 2.12943 0.00039 -0.00022 -0.00019 -0.00041 2.12902 A5 2.13258 0.00035 -0.00002 0.00006 0.00004 2.13261 A6 1.99093 -0.00029 0.00018 0.00016 0.00034 1.99127 A7 1.40091 0.00332 0.00007 -0.00029 -0.00022 1.40069 A8 1.16968 0.00379 -0.00009 -0.00050 -0.00059 1.16909 A9 1.43608 0.00134 -0.00019 0.00011 -0.00008 1.43600 A10 1.97619 0.00002 0.00005 0.00014 0.00019 1.97638 A11 2.15238 -0.00001 0.00002 -0.00010 -0.00008 2.15230 A12 2.13213 -0.00001 0.00002 -0.00006 -0.00004 2.13209 A13 2.11171 -0.00036 0.00004 -0.00001 0.00003 2.11174 A14 2.12424 0.00086 -0.00004 0.00004 0.00000 2.12423 A15 2.03612 -0.00044 -0.00002 -0.00003 -0.00005 2.03607 A16 1.78314 0.00004 -0.00027 -0.00023 -0.00049 1.78264 A17 1.73323 0.00026 0.00029 0.00021 0.00050 1.73373 A18 2.03697 -0.00042 -0.00004 0.00002 -0.00002 2.03695 A19 2.12253 0.00142 -0.00009 -0.00007 -0.00015 2.12237 A20 2.11157 -0.00089 0.00014 0.00008 0.00022 2.11180 A21 1.89035 -0.00253 -0.00013 -0.00027 -0.00040 1.88995 A22 1.50369 0.00051 0.00027 0.00046 0.00074 1.50443 A23 2.14721 0.00086 0.00014 0.00001 0.00015 2.14735 A24 2.12864 -0.00032 0.00013 -0.00007 0.00005 2.12869 A25 1.97661 -0.00005 -0.00027 0.00004 -0.00024 1.97637 A26 1.50381 0.00192 0.00011 0.00002 0.00013 1.50394 D1 -2.88927 -0.00100 -0.00001 -0.00015 -0.00016 -2.88944 D2 -0.02504 0.00098 -0.00030 0.00004 -0.00026 -0.02530 D3 0.02238 -0.00101 0.00024 -0.00048 -0.00024 0.02214 D4 2.88661 0.00098 -0.00005 -0.00029 -0.00034 2.88628 D5 -1.44803 -0.00135 -0.00022 -0.00010 -0.00032 -1.44834 D6 -1.93632 -0.00046 -0.00013 0.00007 -0.00006 -1.93638 D7 1.95018 -0.00327 0.00007 -0.00026 -0.00019 1.94998 D8 1.46189 -0.00238 0.00016 -0.00010 0.00007 1.46195 D9 1.52971 0.00241 0.00012 -0.00080 -0.00068 1.52902 D10 -1.86902 0.00434 -0.00020 -0.00068 -0.00088 -1.86990 D11 1.03615 0.00013 0.00038 0.00063 0.00101 1.03716 D12 3.13201 -0.00021 0.00035 0.00065 0.00100 3.13301 D13 -0.22540 0.00011 0.00028 0.00054 0.00082 -0.22458 D14 -2.20174 0.00018 0.00048 0.00037 0.00085 -2.20089 D15 0.92894 0.00096 0.00009 0.00050 0.00058 0.92952 D16 2.90573 -0.00019 0.00037 0.00001 0.00038 2.90610 D17 -0.40088 0.00020 0.00019 -0.00003 0.00016 -0.40071 D18 0.00583 -0.00020 -0.00014 0.00014 0.00000 0.00583 D19 2.98241 0.00019 -0.00031 0.00010 -0.00022 2.98220 D20 -1.11063 -0.00059 -0.00018 -0.00037 -0.00055 -1.11118 D21 -2.97950 -0.00076 -0.00035 -0.00049 -0.00084 -2.98034 D22 -0.00301 -0.00014 -0.00023 -0.00027 -0.00050 -0.00351 D23 1.87274 -0.00021 -0.00034 -0.00041 -0.00075 1.87199 D24 0.00387 -0.00038 -0.00051 -0.00053 -0.00104 0.00283 D25 2.98036 0.00024 -0.00039 -0.00031 -0.00070 2.97966 D26 0.42833 -0.00234 0.00006 -0.00026 -0.00019 0.42814 D27 -2.99499 -0.00018 -0.00003 -0.00036 -0.00039 -2.99538 D28 -2.88536 -0.00164 0.00017 -0.00003 0.00014 -2.88522 D29 -0.02550 0.00052 0.00008 -0.00013 -0.00005 -0.02555 D30 -0.30307 0.00053 -0.00019 -0.00045 -0.00064 -0.30371 D31 -2.06815 0.00189 -0.00006 -0.00014 -0.00020 -2.06835 D32 1.33307 -0.00005 -0.00003 -0.00003 -0.00006 1.33301 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001584 0.001800 YES RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-1.936342D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0823 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3525 -DE/DX = -0.0003 ! ! R4 R(1,7) 2.2616 -DE/DX = 0.0192 ! ! R5 R(4,5) 1.0835 -DE/DX = -0.0003 ! ! R6 R(4,6) 1.0829 -DE/DX = -0.0001 ! ! R7 R(4,14) 2.2 -DE/DX = 0.0113 ! ! R8 R(5,12) 2.7211 -DE/DX = 0.0033 ! ! R9 R(5,14) 2.3839 -DE/DX = 0.004 ! ! R10 R(6,15) 2.1948 -DE/DX = 0.0048 ! ! R11 R(7,8) 1.0841 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3528 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.0906 -DE/DX = 0.0 ! ! R15 R(10,12) 1.4444 -DE/DX = 0.0004 ! ! R16 R(12,13) 1.0902 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3545 -DE/DX = -0.0006 ! ! R18 R(14,15) 1.0852 -DE/DX = 0.0013 ! ! R19 R(14,16) 1.0822 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.1151 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.4665 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.2337 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.0072 -DE/DX = 0.0004 ! ! A5 A(1,4,6) 122.1876 -DE/DX = 0.0003 ! ! A6 A(5,4,6) 114.0721 -DE/DX = -0.0003 ! ! A7 A(4,5,12) 80.2661 -DE/DX = 0.0033 ! ! A8 A(4,5,14) 67.0178 -DE/DX = 0.0038 ! ! A9 A(4,6,15) 82.2815 -DE/DX = 0.0013 ! ! A10 A(8,7,9) 113.2272 -DE/DX = 0.0 ! ! A11 A(8,7,10) 123.3223 -DE/DX = 0.0 ! ! A12 A(9,7,10) 122.1622 -DE/DX = 0.0 ! ! A13 A(7,10,11) 120.9922 -DE/DX = -0.0004 ! ! A14 A(7,10,12) 121.7099 -DE/DX = 0.0009 ! ! A15 A(11,10,12) 116.661 -DE/DX = -0.0004 ! ! A16 A(5,12,10) 102.1663 -DE/DX = 0.0 ! ! A17 A(5,12,13) 99.3069 -DE/DX = 0.0003 ! ! A18 A(10,12,13) 116.7099 -DE/DX = -0.0004 ! ! A19 A(10,12,14) 121.6119 -DE/DX = 0.0014 ! ! A20 A(13,12,14) 120.9843 -DE/DX = -0.0009 ! ! A21 A(5,14,15) 108.309 -DE/DX = -0.0025 ! ! A22 A(5,14,16) 86.1553 -DE/DX = 0.0005 ! ! A23 A(12,14,15) 123.0258 -DE/DX = 0.0009 ! ! A24 A(12,14,16) 121.9619 -DE/DX = -0.0003 ! ! A25 A(15,14,16) 113.2515 -DE/DX = -0.0001 ! ! A26 A(6,15,14) 86.1621 -DE/DX = 0.0019 ! ! D1 D(2,1,4,5) -165.5432 -DE/DX = -0.001 ! ! D2 D(2,1,4,6) -1.4345 -DE/DX = 0.001 ! ! D3 D(3,1,4,5) 1.2822 -DE/DX = -0.001 ! ! D4 D(3,1,4,6) 165.3908 -DE/DX = 0.001 ! ! D5 D(1,4,5,12) -82.9658 -DE/DX = -0.0013 ! ! D6 D(1,4,5,14) -110.9428 -DE/DX = -0.0005 ! ! D7 D(6,4,5,12) 111.7369 -DE/DX = -0.0033 ! ! D8 D(6,4,5,14) 83.7599 -DE/DX = -0.0024 ! ! D9 D(1,4,6,15) 87.6457 -DE/DX = 0.0024 ! ! D10 D(5,4,6,15) -107.0867 -DE/DX = 0.0043 ! ! D11 D(4,5,12,10) 59.3673 -DE/DX = 0.0001 ! ! D12 D(4,5,12,13) 179.451 -DE/DX = -0.0002 ! ! D13 D(4,5,14,15) -12.9144 -DE/DX = 0.0001 ! ! D14 D(4,5,14,16) -126.1505 -DE/DX = 0.0002 ! ! D15 D(4,6,15,14) 53.2244 -DE/DX = 0.001 ! ! D16 D(8,7,10,11) 166.4859 -DE/DX = -0.0002 ! ! D17 D(8,7,10,12) -22.9685 -DE/DX = 0.0002 ! ! D18 D(9,7,10,11) 0.334 -DE/DX = -0.0002 ! ! D19 D(9,7,10,12) 170.8796 -DE/DX = 0.0002 ! ! D20 D(7,10,12,5) -63.6346 -DE/DX = -0.0006 ! ! D21 D(7,10,12,13) -170.7129 -DE/DX = -0.0008 ! ! D22 D(7,10,12,14) -0.1724 -DE/DX = -0.0001 ! ! D23 D(11,10,12,5) 107.2998 -DE/DX = -0.0002 ! ! D24 D(11,10,12,13) 0.2216 -DE/DX = -0.0004 ! ! D25 D(11,10,12,14) 170.762 -DE/DX = 0.0002 ! ! D26 D(10,12,14,15) 24.5415 -DE/DX = -0.0023 ! ! D27 D(10,12,14,16) -171.6005 -DE/DX = -0.0002 ! ! D28 D(13,12,14,15) -165.3189 -DE/DX = -0.0016 ! ! D29 D(13,12,14,16) -1.4609 -DE/DX = 0.0005 ! ! D30 D(5,14,15,6) -17.3649 -DE/DX = 0.0005 ! ! D31 D(12,14,15,6) -118.4963 -DE/DX = 0.0019 ! ! D32 D(16,14,15,6) 76.3794 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.381806 -0.214757 4.005435 2 1 0 -4.876239 -1.173494 3.925370 3 1 0 -5.044071 0.605139 4.251472 4 6 0 -3.035581 -0.093870 4.053000 5 1 0 -2.552079 0.825834 4.360078 6 1 0 -2.378194 -0.954248 4.036291 7 6 0 -5.106870 0.120378 1.889542 8 1 0 -4.625554 -0.844331 1.775909 9 1 0 -6.182516 0.052565 1.977819 10 6 0 -4.474965 1.296430 1.671475 11 1 0 -5.036109 2.227218 1.581716 12 6 0 -3.037112 1.411205 1.747301 13 1 0 -2.623499 2.419328 1.712756 14 6 0 -2.254508 0.346184 2.043949 15 1 0 -2.559873 -0.679913 1.866325 16 1 0 -1.194051 0.449621 2.233461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081689 0.000000 3 H 1.082294 1.816052 0.000000 4 C 1.352478 2.137732 2.135893 0.000000 5 H 2.134596 3.096450 2.504102 1.083479 0.000000 6 H 2.135945 2.510100 3.095948 1.082907 1.817626 7 C 2.261644 2.423198 2.411980 3.002780 3.623282 8 H 2.329498 2.188921 2.899057 2.876864 3.710348 9 H 2.724930 2.646230 2.602093 3.772402 4.410575 10 C 2.782038 3.367728 2.730961 3.110695 3.338794 11 H 3.502252 4.133172 3.123907 3.936598 3.981655 12 C 3.090489 3.847992 3.308851 2.753452 2.721125 13 H 3.909785 4.783185 3.949117 3.458715 3.090734 14 C 2.947453 3.566881 3.566774 2.200002 2.383918 15 H 2.848087 3.138286 3.675802 2.313286 2.913098 16 H 3.707165 4.365269 4.349622 2.645248 2.551132 6 7 8 9 10 6 H 0.000000 7 C 3.634422 0.000000 8 H 3.189363 1.084085 0.000000 9 H 4.441153 1.081391 1.808126 0.000000 10 C 3.879995 1.352759 2.148591 2.134660 0.000000 11 H 4.817798 2.130385 3.104944 2.490032 1.090553 12 C 3.356936 2.443433 2.758878 3.434037 1.444419 13 H 4.103657 3.388739 3.829319 4.282339 2.165763 14 C 2.382404 2.865449 2.666652 3.939522 2.443796 15 H 2.194771 2.669868 2.074185 3.697633 2.758890 16 H 2.573565 3.941679 3.695792 5.010767 3.434722 11 12 13 14 15 11 H 0.000000 12 C 2.165476 0.000000 13 H 2.423791 1.090220 0.000000 14 C 3.389580 1.354525 2.131612 0.000000 15 H 3.829380 2.148185 3.103695 1.085207 0.000000 16 H 4.283227 2.134917 2.488815 1.082212 1.810002 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 -1.401137 -0.885277 -0.254575 2 1 0 -1.744248 -1.526194 0.546393 3 1 0 -1.082450 -1.417743 -1.141299 4 6 0 -1.596696 0.452971 -0.247981 5 1 0 -1.463375 1.057213 -1.137387 6 1 0 -2.128845 0.954263 0.550900 7 6 0 0.673015 -1.360273 0.511786 8 1 0 0.197705 -1.041265 1.432414 9 1 0 0.737416 -2.435432 0.415392 10 6 0 1.356722 -0.522203 -0.300704 11 1 0 1.999211 -0.908010 -1.092957 12 6 0 1.119397 0.902573 -0.294834 13 1 0 1.597541 1.482253 -1.084727 14 6 0 0.197893 1.465490 0.522903 15 1 0 -0.127857 1.007126 1.451053 16 1 0 -0.080269 2.508104 0.440653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3242189 3.7264152 2.3818454 ********************************************************************** 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) Virtual (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 -- -1.05794 -0.95916 -0.93417 -0.80531 -0.75249 Alpha occ. eigenvalues -- -0.66143 -0.62069 -0.58857 -0.53792 -0.51597 Alpha occ. eigenvalues -- -0.50839 -0.46061 -0.45383 -0.43914 -0.42914 Alpha occ. eigenvalues -- -0.33997 -0.33306 Alpha virt. eigenvalues -- 0.01604 0.03988 0.09110 0.17525 0.19497 Alpha virt. eigenvalues -- 0.20982 0.21590 0.21709 0.21992 0.22122 Alpha virt. eigenvalues -- 0.22897 0.23582 0.23754 0.23850 0.24649 Alpha virt. eigenvalues -- 0.24672 0.24895 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.291283 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861577 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854190 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.285154 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854580 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861501 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.290639 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846491 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860848 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.134265 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863401 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862765 0.000000 0.000000 0.000000 14 C 0.000000 4.281355 0.000000 0.000000 15 H 0.000000 0.000000 0.846864 0.000000 16 H 0.000000 0.000000 0.000000 0.861571 Mulliken charges: 1 1 C -0.291283 2 H 0.138423 3 H 0.145810 4 C -0.285154 5 H 0.145420 6 H 0.138499 7 C -0.290639 8 H 0.153509 9 H 0.139152 10 C -0.134265 11 H 0.136599 12 C -0.143514 13 H 0.137235 14 C -0.281355 15 H 0.153136 16 H 0.138429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007050 4 C -0.001235 7 C 0.002021 10 C 0.002334 12 C -0.006280 14 C 0.010210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2736 Y= -0.0011 Z= 0.1232 Tot= 0.3000 N-N= 1.434231267400D+02 E-N=-2.448178624546D+02 KE=-2.102014906601D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C6H10|ZH3615|14-Nov-2017| 0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-4.3818055675,-0.2147573698,4.005434600 6|H,-4.8762391013,-1.173493644,3.9253702094|H,-5.0440710063,0.60513897 1,4.2514716683|C,-3.0355809885,-0.0938700864,4.0529995069|H,-2.5520786 521,0.8258335104,4.3600780073|H,-2.3781936582,-0.9542480595,4.03629107 07|C,-5.1068696517,0.1203775093,1.8895421979|H,-4.6255535551,-0.844331 2439,1.775908858|H,-6.1825155822,0.0525647119,1.9778193055|C,-4.474965 4184,1.2964298605,1.6714745046|H,-5.0361090049,2.2272177691,1.58171628 17|C,-3.0371116867,1.4112051679,1.7473012119|H,-2.6234991716,2.4193278 086,1.7127564092|C,-2.2545077293,0.3461841162,2.0439490676|H,-2.559873 4046,-0.6799126844,1.8663247168|H,-1.1940507416,0.4496213032,2.2334611 637||Version=EM64W-G09RevD.01|State=1-A|HF=0.1063236|RMSD=4.514e-009|R MSF=6.320e-003|Dipole=0.0217402,-0.0959605,0.0652036|PG=C01 [X(C6H10)] ||@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:59:11 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.3818055675,-0.2147573698,4.0054346006 H,0,-4.8762391013,-1.173493644,3.9253702094 H,0,-5.0440710063,0.605138971,4.2514716683 C,0,-3.0355809885,-0.0938700864,4.0529995069 H,0,-2.5520786521,0.8258335104,4.3600780073 H,0,-2.3781936582,-0.9542480595,4.0362910707 C,0,-5.1068696517,0.1203775093,1.8895421979 H,0,-4.6255535551,-0.8443312439,1.775908858 H,0,-6.1825155822,0.0525647119,1.9778193055 C,0,-4.4749654184,1.2964298605,1.6714745046 H,0,-5.0361090049,2.2272177691,1.5817162817 C,0,-3.0371116867,1.4112051679,1.7473012119 H,0,-2.6234991716,2.4193278086,1.7127564092 C,0,-2.2545077293,0.3461841162,2.0439490676 H,0,-2.5598734046,-0.6799126844,1.8663247168 H,0,-1.1940507416,0.4496213032,2.2334611637 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0823 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3525 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.2616 frozen, calculate D2E/DX2 analyt! ! R5 R(4,5) 1.0835 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0829 calculate D2E/DX2 analytically ! ! R7 R(4,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R8 R(5,12) 2.7211 calculate D2E/DX2 analytically ! ! R9 R(5,14) 2.3839 calculate D2E/DX2 analytically ! ! R10 R(6,15) 2.1948 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0841 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3528 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.4444 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0902 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3545 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0852 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0822 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.1151 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.4665 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.2337 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 122.0072 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 122.1876 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.0721 calculate D2E/DX2 analytically ! ! A7 A(4,5,12) 80.2661 calculate D2E/DX2 analytically ! ! A8 A(4,5,14) 67.0178 calculate D2E/DX2 analytically ! ! A9 A(4,6,15) 82.2815 calculate D2E/DX2 analytically ! ! A10 A(8,7,9) 113.2272 calculate D2E/DX2 analytically ! ! A11 A(8,7,10) 123.3223 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 122.1622 calculate D2E/DX2 analytically ! ! A13 A(7,10,11) 120.9922 calculate D2E/DX2 analytically ! ! A14 A(7,10,12) 121.7099 calculate D2E/DX2 analytically ! ! A15 A(11,10,12) 116.661 calculate D2E/DX2 analytically ! ! A16 A(5,12,10) 102.1663 calculate D2E/DX2 analytically ! ! A17 A(5,12,13) 99.3069 calculate D2E/DX2 analytically ! ! A18 A(10,12,13) 116.7099 calculate D2E/DX2 analytically ! ! A19 A(10,12,14) 121.6119 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 120.9843 calculate D2E/DX2 analytically ! ! A21 A(5,14,15) 108.309 calculate D2E/DX2 analytically ! ! A22 A(5,14,16) 86.1553 calculate D2E/DX2 analytically ! ! A23 A(12,14,15) 123.0258 calculate D2E/DX2 analytically ! ! A24 A(12,14,16) 121.9619 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 113.2515 calculate D2E/DX2 analytically ! ! A26 A(6,15,14) 86.1621 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -165.5432 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -1.4345 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 1.2822 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 165.3908 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,12) -82.9658 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,14) -110.9428 calculate D2E/DX2 analytically ! ! D7 D(6,4,5,12) 111.7369 calculate D2E/DX2 analytically ! ! D8 D(6,4,5,14) 83.7599 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,15) 87.6457 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,15) -107.0867 calculate D2E/DX2 analytically ! ! D11 D(4,5,12,10) 59.3673 calculate D2E/DX2 analytically ! ! D12 D(4,5,12,13) 179.451 calculate D2E/DX2 analytically ! ! D13 D(4,5,14,15) -12.9144 calculate D2E/DX2 analytically ! ! D14 D(4,5,14,16) -126.1505 calculate D2E/DX2 analytically ! ! D15 D(4,6,15,14) 53.2244 calculate D2E/DX2 analytically ! ! D16 D(8,7,10,11) 166.4859 calculate D2E/DX2 analytically ! ! D17 D(8,7,10,12) -22.9685 calculate D2E/DX2 analytically ! ! D18 D(9,7,10,11) 0.334 calculate D2E/DX2 analytically ! ! D19 D(9,7,10,12) 170.8796 calculate D2E/DX2 analytically ! ! D20 D(7,10,12,5) -63.6346 calculate D2E/DX2 analytically ! ! D21 D(7,10,12,13) -170.7129 calculate D2E/DX2 analytically ! ! D22 D(7,10,12,14) -0.1724 calculate D2E/DX2 analytically ! ! D23 D(11,10,12,5) 107.2998 calculate D2E/DX2 analytically ! ! D24 D(11,10,12,13) 0.2216 calculate D2E/DX2 analytically ! ! D25 D(11,10,12,14) 170.762 calculate D2E/DX2 analytically ! ! D26 D(10,12,14,15) 24.5415 calculate D2E/DX2 analytically ! ! D27 D(10,12,14,16) -171.6005 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) -165.3189 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) -1.4609 calculate D2E/DX2 analytically ! ! D30 D(5,14,15,6) -17.3649 calculate D2E/DX2 analytically ! ! D31 D(12,14,15,6) -118.4963 calculate D2E/DX2 analytically ! ! D32 D(16,14,15,6) 76.3794 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.381806 -0.214757 4.005435 2 1 0 -4.876239 -1.173494 3.925370 3 1 0 -5.044071 0.605139 4.251472 4 6 0 -3.035581 -0.093870 4.053000 5 1 0 -2.552079 0.825834 4.360078 6 1 0 -2.378194 -0.954248 4.036291 7 6 0 -5.106870 0.120378 1.889542 8 1 0 -4.625554 -0.844331 1.775909 9 1 0 -6.182516 0.052565 1.977819 10 6 0 -4.474965 1.296430 1.671475 11 1 0 -5.036109 2.227218 1.581716 12 6 0 -3.037112 1.411205 1.747301 13 1 0 -2.623499 2.419328 1.712756 14 6 0 -2.254508 0.346184 2.043949 15 1 0 -2.559873 -0.679913 1.866325 16 1 0 -1.194051 0.449621 2.233461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081689 0.000000 3 H 1.082294 1.816052 0.000000 4 C 1.352478 2.137732 2.135893 0.000000 5 H 2.134596 3.096450 2.504102 1.083479 0.000000 6 H 2.135945 2.510100 3.095948 1.082907 1.817626 7 C 2.261644 2.423198 2.411980 3.002780 3.623282 8 H 2.329498 2.188921 2.899057 2.876864 3.710348 9 H 2.724930 2.646230 2.602093 3.772402 4.410575 10 C 2.782038 3.367728 2.730961 3.110695 3.338794 11 H 3.502252 4.133172 3.123907 3.936598 3.981655 12 C 3.090489 3.847992 3.308851 2.753452 2.721125 13 H 3.909785 4.783185 3.949117 3.458715 3.090734 14 C 2.947453 3.566881 3.566774 2.200002 2.383918 15 H 2.848087 3.138286 3.675802 2.313286 2.913098 16 H 3.707165 4.365269 4.349622 2.645248 2.551132 6 7 8 9 10 6 H 0.000000 7 C 3.634422 0.000000 8 H 3.189363 1.084085 0.000000 9 H 4.441153 1.081391 1.808126 0.000000 10 C 3.879995 1.352759 2.148591 2.134660 0.000000 11 H 4.817798 2.130385 3.104944 2.490032 1.090553 12 C 3.356936 2.443433 2.758878 3.434037 1.444419 13 H 4.103657 3.388739 3.829319 4.282339 2.165763 14 C 2.382404 2.865449 2.666652 3.939522 2.443796 15 H 2.194771 2.669868 2.074185 3.697633 2.758890 16 H 2.573565 3.941679 3.695792 5.010767 3.434722 11 12 13 14 15 11 H 0.000000 12 C 2.165476 0.000000 13 H 2.423791 1.090220 0.000000 14 C 3.389580 1.354525 2.131612 0.000000 15 H 3.829380 2.148185 3.103695 1.085207 0.000000 16 H 4.283227 2.134917 2.488815 1.082212 1.810002 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 -1.401137 -0.885277 -0.254575 2 1 0 -1.744248 -1.526194 0.546393 3 1 0 -1.082450 -1.417743 -1.141299 4 6 0 -1.596696 0.452971 -0.247981 5 1 0 -1.463375 1.057213 -1.137387 6 1 0 -2.128845 0.954263 0.550900 7 6 0 0.673015 -1.360273 0.511786 8 1 0 0.197705 -1.041265 1.432414 9 1 0 0.737416 -2.435432 0.415392 10 6 0 1.356722 -0.522203 -0.300704 11 1 0 1.999211 -0.908010 -1.092957 12 6 0 1.119397 0.902573 -0.294834 13 1 0 1.597541 1.482253 -1.084727 14 6 0 0.197893 1.465490 0.522903 15 1 0 -0.127857 1.007126 1.451053 16 1 0 -0.080269 2.508104 0.440653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3242189 3.7264152 2.3818454 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4231267400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.106323633939 A.U. after 2 cycles NFock= 1 Conv=0.53D-09 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.31D-01 Max=2.68D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.93D-02 Max=1.97D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.02D-03 Max=4.38D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.08D-03 Max=7.95D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.42D-04 Max=8.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.39D-05 Max=2.21D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=5.36D-06 Max=5.53D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=9.53D-07 Max=7.72D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 5 RMS=1.40D-07 Max=6.96D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=2.00D-08 Max=9.00D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.99D-09 Max=9.84D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 49.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) Virtual (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 -- -1.05794 -0.95916 -0.93417 -0.80531 -0.75249 Alpha occ. eigenvalues -- -0.66143 -0.62069 -0.58857 -0.53792 -0.51597 Alpha occ. eigenvalues -- -0.50839 -0.46061 -0.45383 -0.43914 -0.42914 Alpha occ. eigenvalues -- -0.33997 -0.33306 Alpha virt. eigenvalues -- 0.01604 0.03988 0.09110 0.17525 0.19497 Alpha virt. eigenvalues -- 0.20982 0.21590 0.21709 0.21992 0.22122 Alpha virt. eigenvalues -- 0.22897 0.23582 0.23754 0.23850 0.24649 Alpha virt. eigenvalues -- 0.24672 0.24895 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.291283 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861577 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854190 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.285154 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854580 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861501 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.290639 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846491 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860848 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.134265 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863401 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862765 0.000000 0.000000 0.000000 14 C 0.000000 4.281355 0.000000 0.000000 15 H 0.000000 0.000000 0.846864 0.000000 16 H 0.000000 0.000000 0.000000 0.861571 Mulliken charges: 1 1 C -0.291283 2 H 0.138423 3 H 0.145810 4 C -0.285154 5 H 0.145420 6 H 0.138499 7 C -0.290639 8 H 0.153509 9 H 0.139152 10 C -0.134265 11 H 0.136599 12 C -0.143514 13 H 0.137235 14 C -0.281355 15 H 0.153136 16 H 0.138429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007050 4 C -0.001235 7 C 0.002021 10 C 0.002334 12 C -0.006280 14 C 0.010210 APT charges: 1 1 C -0.305477 2 H 0.156831 3 H 0.144875 4 C -0.294187 5 H 0.143998 6 H 0.156588 7 C -0.302250 8 H 0.138793 9 H 0.172431 10 C -0.158585 11 H 0.151523 12 C -0.186910 13 H 0.154610 14 C -0.281524 15 H 0.136586 16 H 0.172707 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003771 4 C 0.006399 7 C 0.008974 10 C -0.007062 12 C -0.032300 14 C 0.027769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2736 Y= -0.0011 Z= 0.1232 Tot= 0.3000 N-N= 1.434231267400D+02 E-N=-2.448178624531D+02 KE=-2.102014906607D+01 Exact polarizability: 48.631 -2.718 66.175 -12.944 -2.194 33.849 Approx polarizability: 37.519 -2.568 55.863 -12.976 -2.140 26.262 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -276.4324 -99.4049 -91.0869 -47.1916 -0.0178 -0.0048 Low frequencies --- 0.0336 96.5035 205.8405 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.9116040 4.1754644 4.0332777 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -276.4236 88.9292 203.9509 Red. masses -- 7.0694 2.0400 3.8293 Frc consts -- 0.3183 0.0095 0.0938 IR Inten -- 8.9023 0.2134 0.8537 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.00 0.12 -0.06 0.01 0.18 0.03 0.21 -0.01 2 1 0.06 0.03 0.02 -0.10 0.26 0.36 0.12 0.17 -0.01 3 1 0.02 0.03 -0.02 -0.12 -0.26 0.32 0.14 0.27 0.00 4 6 0.35 0.10 0.13 0.06 0.03 -0.18 -0.09 0.20 0.02 5 1 0.02 -0.03 -0.02 0.20 -0.21 -0.32 -0.22 0.21 0.00 6 1 0.05 -0.03 0.01 0.01 0.28 -0.37 -0.18 0.12 0.01 7 6 -0.32 0.08 -0.10 0.05 -0.03 -0.07 0.21 -0.11 0.05 8 1 0.09 0.07 0.12 0.09 -0.09 -0.03 0.03 -0.15 -0.03 9 1 -0.41 0.08 -0.18 0.05 -0.02 -0.14 0.33 -0.10 0.08 10 6 -0.03 0.05 -0.01 0.00 0.03 -0.05 0.14 -0.05 0.06 11 1 -0.02 -0.04 0.05 -0.02 0.08 -0.10 0.28 0.01 0.15 12 6 -0.01 -0.05 -0.01 -0.01 0.02 0.05 -0.11 -0.09 -0.06 13 1 -0.01 0.04 0.07 0.00 0.08 0.10 -0.24 -0.08 -0.13 14 6 -0.30 -0.18 -0.12 -0.04 -0.05 0.07 -0.17 -0.17 -0.06 15 1 0.10 -0.02 0.11 -0.06 -0.11 0.03 0.00 -0.15 0.01 16 1 -0.33 -0.18 -0.17 -0.04 -0.04 0.14 -0.26 -0.19 -0.08 4 5 6 A A A Frequencies -- 234.1921 320.4308 330.9169 Red. masses -- 2.8996 2.6905 1.8770 Frc consts -- 0.0937 0.1628 0.1211 IR Inten -- 0.7435 0.8794 0.6705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 0.09 -0.10 -0.02 -0.01 0.09 0.04 0.02 2 1 -0.10 -0.01 0.10 -0.14 -0.03 -0.03 0.17 0.01 0.03 3 1 -0.15 -0.03 0.08 -0.07 -0.02 0.01 0.14 0.08 0.02 4 6 -0.10 -0.02 0.09 -0.07 -0.01 0.00 -0.12 0.01 -0.02 5 1 -0.13 -0.03 0.07 -0.01 0.00 0.01 -0.17 0.03 -0.01 6 1 -0.08 -0.02 0.10 -0.08 0.00 -0.02 -0.19 -0.04 -0.03 7 6 -0.05 -0.05 -0.17 -0.05 0.22 0.03 0.05 0.01 0.06 8 1 -0.17 -0.16 -0.19 -0.09 0.47 -0.06 0.30 0.07 0.17 9 1 -0.06 -0.04 -0.31 -0.15 0.20 0.28 -0.09 0.01 0.03 10 6 0.17 0.03 0.09 0.12 0.02 -0.04 -0.09 -0.03 -0.10 11 1 0.38 0.08 0.23 0.19 -0.08 0.08 -0.38 -0.06 -0.32 12 6 0.16 0.02 0.08 0.09 0.02 -0.07 0.12 0.00 0.10 13 1 0.35 0.03 0.20 0.06 0.12 0.00 0.42 0.09 0.34 14 6 -0.05 0.04 -0.16 0.03 -0.23 0.04 -0.04 -0.04 -0.06 15 1 -0.17 0.12 -0.17 0.12 -0.46 -0.03 -0.28 -0.10 -0.17 16 1 -0.06 0.03 -0.31 -0.09 -0.24 0.28 0.05 -0.01 -0.02 7 8 9 A A A Frequencies -- 463.1944 565.5022 576.4712 Red. masses -- 3.3985 1.0614 2.3651 Frc consts -- 0.4296 0.2000 0.4631 IR Inten -- 4.7927 1.0278 1.3831 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.04 0.10 0.00 0.00 0.04 0.00 0.00 -0.01 2 1 0.33 0.06 0.16 -0.45 -0.09 -0.23 0.03 0.00 0.01 3 1 0.32 0.04 0.12 0.48 0.09 0.15 -0.04 -0.01 -0.02 4 6 -0.25 -0.03 -0.10 0.00 0.00 0.04 0.00 0.00 0.00 5 1 -0.30 -0.05 -0.11 0.45 0.05 0.13 -0.03 0.00 -0.01 6 1 -0.30 -0.03 -0.15 -0.42 -0.04 -0.22 0.03 0.00 0.02 7 6 -0.15 0.00 -0.09 0.00 -0.01 -0.01 0.02 0.09 -0.05 8 1 -0.12 -0.02 -0.06 -0.05 0.01 -0.05 0.08 0.49 -0.14 9 1 -0.20 0.00 -0.14 0.05 -0.01 0.04 -0.21 0.06 0.27 10 6 0.05 -0.01 0.05 -0.01 -0.01 -0.03 0.14 -0.11 -0.14 11 1 0.22 -0.03 0.20 0.03 0.00 0.00 0.17 -0.02 -0.13 12 6 -0.04 -0.02 -0.05 -0.01 -0.01 -0.01 -0.09 -0.15 0.14 13 1 -0.20 -0.09 -0.20 0.02 0.00 0.01 -0.18 -0.08 0.11 14 6 0.14 0.03 0.10 0.00 0.01 -0.01 -0.05 0.08 0.06 15 1 0.11 -0.02 0.05 -0.06 0.01 -0.03 -0.20 0.45 0.17 16 1 0.14 0.03 0.14 0.06 0.03 0.01 0.14 0.12 -0.30 10 11 12 A A A Frequencies -- 647.6088 767.1736 843.6894 Red. masses -- 1.1265 1.2477 1.0468 Frc consts -- 0.2784 0.4327 0.4390 IR Inten -- 23.8147 0.6088 13.1812 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.02 -0.01 -0.01 0.02 0.00 -0.04 2 1 0.10 0.02 0.06 -0.02 -0.01 -0.02 -0.23 0.39 0.21 3 1 -0.06 -0.02 0.00 -0.05 0.01 -0.03 0.04 -0.42 0.27 4 6 0.03 0.00 0.01 0.02 0.00 0.01 0.02 0.00 -0.04 5 1 -0.06 0.00 0.00 0.04 0.03 0.03 -0.12 0.41 0.25 6 1 0.09 0.00 0.06 0.03 0.00 0.02 -0.06 -0.44 0.23 7 6 -0.01 -0.01 -0.02 0.02 0.01 0.02 0.00 0.00 0.00 8 1 -0.35 0.07 -0.21 0.34 -0.04 0.20 -0.01 -0.01 0.00 9 1 0.37 -0.02 0.32 -0.41 0.02 -0.32 0.00 0.00 0.00 10 6 -0.05 -0.01 -0.04 0.08 0.00 0.05 0.00 0.00 0.00 11 1 0.27 0.01 0.21 0.01 -0.01 0.00 -0.02 0.00 -0.02 12 6 -0.04 -0.01 -0.03 -0.08 -0.02 -0.06 0.00 0.00 0.00 13 1 0.27 0.08 0.23 0.06 0.00 0.05 -0.02 -0.01 -0.02 14 6 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.00 0.00 0.00 15 1 -0.27 -0.14 -0.17 -0.34 -0.17 -0.22 -0.01 0.00 -0.01 16 1 0.30 0.12 0.26 0.42 0.16 0.37 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 911.3653 943.9392 945.5295 Red. masses -- 1.3417 1.2010 1.0423 Frc consts -- 0.6566 0.6305 0.5490 IR Inten -- 3.5518 28.1584 1.1608 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 2 1 -0.05 -0.01 -0.03 0.12 0.00 0.05 -0.42 -0.08 -0.22 3 1 -0.08 -0.01 -0.03 -0.09 0.00 -0.03 0.42 0.08 0.13 4 6 -0.01 0.01 0.00 0.01 0.00 0.02 0.00 0.00 -0.03 5 1 -0.07 -0.01 -0.02 0.10 0.01 0.03 -0.45 -0.09 -0.15 6 1 -0.06 0.00 -0.03 -0.08 0.00 -0.04 0.46 0.10 0.22 7 6 -0.02 0.10 0.02 -0.02 -0.01 -0.04 0.00 0.00 -0.01 8 1 -0.10 -0.38 0.10 -0.21 0.09 -0.16 -0.09 -0.01 -0.05 9 1 0.44 0.12 -0.28 0.15 -0.02 0.22 0.02 0.00 0.01 10 6 0.00 0.06 0.00 0.06 -0.01 0.05 0.03 0.00 0.01 11 1 -0.11 -0.07 -0.03 -0.42 0.00 -0.34 -0.15 0.00 -0.13 12 6 0.01 -0.07 0.00 0.05 0.02 0.05 0.00 0.00 0.01 13 1 -0.12 0.03 -0.02 -0.41 -0.15 -0.36 -0.01 0.00 0.01 14 6 0.02 -0.10 0.02 -0.03 0.01 -0.04 -0.01 0.00 -0.01 15 1 -0.22 0.32 0.10 -0.20 -0.16 -0.17 0.02 -0.03 -0.01 16 1 0.48 0.03 -0.27 0.14 0.07 0.23 0.04 0.02 0.07 16 17 18 A A A Frequencies -- 982.2435 1016.8655 1043.2511 Red. masses -- 1.4585 1.0831 1.5538 Frc consts -- 0.8291 0.6599 0.9964 IR Inten -- 0.1061 7.1715 13.5586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 2 1 -0.07 -0.02 -0.04 -0.29 -0.03 -0.13 -0.02 0.00 -0.01 3 1 0.08 0.02 0.02 -0.29 -0.04 -0.09 0.03 0.01 0.00 4 6 0.01 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 5 1 -0.11 -0.01 -0.03 -0.27 -0.05 -0.09 -0.01 0.01 0.01 6 1 0.06 0.00 0.04 -0.27 -0.06 -0.13 0.05 0.01 0.02 7 6 0.03 -0.02 0.03 -0.03 -0.03 -0.03 -0.01 -0.11 -0.05 8 1 0.15 0.04 0.07 0.39 0.06 0.17 0.26 0.34 -0.03 9 1 -0.18 -0.02 -0.06 0.26 -0.03 0.26 -0.18 -0.12 0.43 10 6 -0.11 0.00 -0.08 0.02 0.02 0.01 -0.02 0.06 0.08 11 1 0.49 0.06 0.39 0.03 0.05 0.00 -0.06 0.22 -0.04 12 6 0.10 0.04 0.08 0.02 -0.01 0.01 0.00 0.07 -0.08 13 1 -0.48 -0.10 -0.39 0.06 -0.04 0.01 -0.03 0.23 0.04 14 6 -0.02 -0.02 -0.03 -0.03 0.03 -0.02 0.04 -0.10 0.05 15 1 -0.15 -0.01 -0.06 0.38 0.06 0.15 -0.36 0.24 0.03 16 1 0.20 0.05 0.08 0.21 0.10 0.25 0.23 -0.05 -0.42 19 20 21 A A A Frequencies -- 1051.1504 1085.9015 1100.0969 Red. masses -- 1.1878 1.3062 1.2215 Frc consts -- 0.7733 0.9075 0.8710 IR Inten -- 5.9729 39.7643 159.4638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.04 0.10 0.01 0.03 -0.01 0.00 -0.01 2 1 0.33 0.03 0.17 -0.35 0.01 -0.15 0.21 0.03 0.11 3 1 0.36 -0.01 0.12 -0.47 -0.06 -0.13 0.23 -0.01 0.08 4 6 0.07 0.01 0.03 -0.05 -0.01 -0.01 -0.08 -0.02 -0.03 5 1 -0.34 -0.11 -0.12 0.12 -0.01 0.02 0.51 0.10 0.14 6 1 -0.32 -0.06 -0.17 0.03 0.04 0.01 0.40 0.12 0.20 7 6 0.03 -0.01 0.01 0.09 -0.02 0.05 -0.02 0.00 -0.02 8 1 -0.26 0.08 -0.16 -0.45 0.07 -0.25 0.12 0.04 0.04 9 1 -0.26 -0.02 -0.08 -0.38 -0.03 -0.13 0.07 0.00 0.07 10 6 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.02 11 1 -0.07 0.02 -0.04 -0.06 0.04 -0.06 0.00 0.08 -0.01 12 6 0.01 0.01 -0.01 0.01 0.02 -0.01 0.00 -0.01 0.02 13 1 0.06 0.04 0.04 0.01 0.09 0.04 0.04 -0.02 0.03 14 6 -0.03 -0.02 -0.01 -0.03 -0.03 -0.01 -0.07 -0.04 -0.06 15 1 0.27 0.17 0.18 0.17 0.14 0.13 0.39 0.13 0.19 16 1 0.29 0.08 0.11 0.20 0.05 0.03 0.29 0.08 0.15 22 23 24 A A A Frequencies -- 1131.9624 1160.4778 1256.2048 Red. masses -- 1.5420 1.4365 1.1405 Frc consts -- 1.1642 1.1398 1.0604 IR Inten -- 0.3878 3.5622 0.7178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.15 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.20 -0.43 -0.14 -0.02 0.00 -0.01 0.02 0.00 0.01 3 1 -0.06 0.43 -0.18 -0.02 -0.01 0.00 0.01 0.01 -0.01 4 6 0.05 0.01 -0.15 0.01 0.00 0.00 0.00 0.00 0.00 5 1 -0.05 0.44 0.19 -0.03 0.00 0.00 -0.01 0.01 0.00 6 1 -0.06 -0.47 0.14 -0.03 -0.01 -0.02 -0.03 0.00 -0.02 7 6 0.01 0.00 0.00 0.04 0.04 -0.02 -0.04 0.00 0.05 8 1 -0.05 0.02 -0.03 -0.02 0.22 -0.10 -0.07 -0.21 0.10 9 1 -0.02 0.00 -0.01 -0.02 0.06 -0.11 -0.03 -0.01 0.07 10 6 0.00 0.00 0.00 -0.08 0.09 0.05 0.02 -0.04 -0.02 11 1 -0.01 0.00 -0.01 0.05 0.62 -0.12 0.14 0.60 -0.21 12 6 0.00 0.00 0.00 -0.04 -0.11 0.05 0.00 -0.04 0.02 13 1 0.02 0.00 0.01 0.25 -0.57 -0.13 -0.33 0.53 0.22 14 6 -0.01 0.00 0.00 0.05 -0.02 -0.02 0.04 0.02 -0.05 15 1 0.06 0.04 0.04 0.05 -0.22 -0.10 0.14 -0.18 -0.10 16 1 0.03 0.01 0.02 0.00 -0.06 -0.11 0.03 0.00 -0.07 25 26 27 A A A Frequencies -- 1297.8617 1317.9947 1329.3032 Red. masses -- 1.2333 1.0193 1.1064 Frc consts -- 1.2240 1.0432 1.1519 IR Inten -- 1.9867 0.2439 0.6877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.05 0.00 2 1 0.01 -0.05 -0.03 -0.15 0.39 0.23 0.10 -0.26 -0.20 3 1 0.00 -0.05 0.03 0.03 0.42 -0.22 -0.04 -0.30 0.19 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.05 0.00 5 1 -0.02 0.05 0.03 0.17 -0.42 -0.25 0.12 -0.25 -0.18 6 1 -0.01 0.04 -0.03 -0.03 -0.45 0.25 -0.02 -0.25 0.18 7 6 0.03 -0.02 -0.03 0.00 0.00 -0.01 -0.02 -0.02 0.02 8 1 0.07 0.42 -0.14 0.01 0.03 -0.01 0.05 0.34 -0.07 9 1 0.12 0.02 -0.23 0.02 0.00 0.00 0.20 0.02 -0.30 10 6 -0.04 0.07 0.04 -0.01 0.01 0.01 -0.01 -0.03 0.02 11 1 -0.14 -0.41 0.18 -0.02 -0.04 0.02 0.01 0.13 -0.04 12 6 -0.02 -0.08 0.04 0.00 -0.01 0.01 0.02 -0.02 -0.02 13 1 -0.26 0.33 0.18 -0.03 0.03 0.02 -0.06 0.12 0.04 14 6 0.02 0.03 -0.03 0.00 0.00 0.00 0.02 -0.01 -0.02 15 1 0.21 -0.37 -0.14 0.02 -0.02 -0.01 -0.15 0.30 0.07 16 1 0.12 0.02 -0.23 0.02 0.00 0.00 -0.19 -0.04 0.30 28 29 30 A A A Frequencies -- 1331.3849 1364.6984 1598.1799 Red. masses -- 1.0998 1.6689 7.0204 Frc consts -- 1.1486 1.8313 10.5648 IR Inten -- 28.5471 22.1202 0.5258 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.00 0.00 0.00 -0.01 0.38 0.02 2 1 -0.12 0.29 0.21 0.01 -0.02 -0.01 -0.05 0.03 -0.26 3 1 0.05 0.32 -0.20 0.00 -0.02 0.01 -0.20 0.00 0.16 4 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.11 -0.37 0.02 5 1 -0.13 0.26 0.19 0.00 0.01 0.01 -0.20 -0.07 0.15 6 1 0.03 0.29 -0.20 0.01 0.02 -0.01 -0.05 -0.05 -0.27 7 6 -0.01 -0.02 0.02 0.06 0.03 -0.07 0.06 0.15 -0.15 8 1 0.04 0.32 -0.07 -0.04 -0.35 0.02 0.19 -0.08 0.01 9 1 0.19 0.02 -0.28 -0.33 -0.02 0.43 0.05 0.12 0.03 10 6 -0.01 -0.02 0.02 -0.04 0.13 0.02 -0.09 -0.21 0.12 11 1 0.01 0.10 -0.03 -0.08 -0.19 0.12 -0.04 -0.06 0.13 12 6 0.02 -0.02 -0.01 0.00 -0.14 0.02 -0.17 0.18 0.14 13 1 -0.05 0.10 0.03 -0.14 0.15 0.12 -0.04 0.01 0.13 14 6 0.02 -0.01 -0.02 0.07 -0.01 -0.07 0.11 -0.13 -0.16 15 1 -0.13 0.28 0.07 -0.15 0.31 0.02 0.17 0.15 0.00 16 1 -0.19 -0.04 0.28 -0.31 -0.09 0.43 0.10 -0.10 0.05 31 32 33 A A A Frequencies -- 1685.4207 1703.2653 2706.4101 Red. masses -- 8.6137 7.8518 1.0853 Frc consts -- 14.4165 13.4210 4.6839 IR Inten -- 2.0096 0.0776 0.5591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.39 0.00 0.01 -0.03 0.00 0.02 0.00 -0.05 2 1 0.07 0.05 -0.19 -0.03 0.00 0.00 -0.14 -0.30 0.33 3 1 -0.09 0.03 0.19 0.01 0.00 -0.02 -0.13 0.25 0.36 4 6 0.05 -0.39 0.00 -0.01 0.02 0.00 -0.02 0.00 0.06 5 1 -0.08 -0.05 0.19 0.00 0.01 -0.01 0.05 0.30 -0.39 6 1 0.09 -0.02 -0.19 0.02 0.02 0.02 0.25 -0.26 -0.37 7 6 -0.10 -0.15 0.13 0.19 0.25 -0.25 0.00 0.00 0.00 8 1 -0.09 0.08 0.06 0.14 -0.13 -0.13 0.03 -0.02 -0.06 9 1 0.00 -0.10 0.01 -0.04 0.20 0.07 0.00 -0.04 0.00 10 6 0.09 0.25 -0.12 -0.22 -0.30 0.28 0.00 0.00 0.00 11 1 0.06 0.07 -0.12 -0.04 0.31 0.05 -0.01 0.01 0.02 12 6 0.23 -0.25 -0.18 0.25 -0.15 -0.23 0.00 0.00 0.00 13 1 0.06 0.02 -0.12 -0.09 0.31 -0.02 0.02 0.03 -0.03 14 6 -0.20 0.14 0.19 -0.21 0.14 0.20 0.00 0.01 -0.01 15 1 -0.08 -0.15 0.08 -0.07 -0.14 0.11 -0.05 -0.06 0.14 16 1 -0.03 0.14 -0.01 -0.01 0.17 -0.06 0.03 -0.09 0.00 34 35 36 A A A Frequencies -- 2710.7678 2713.2713 2739.1350 Red. masses -- 1.0886 1.0875 1.1063 Frc consts -- 4.7129 4.7170 4.8907 IR Inten -- 18.3123 17.9886 80.7059 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 0.01 -0.06 2 1 0.03 0.07 -0.08 -0.02 -0.04 0.04 -0.16 -0.34 0.37 3 1 0.02 -0.04 -0.06 -0.02 0.04 0.06 -0.15 0.28 0.40 4 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 -0.06 5 1 -0.01 -0.03 0.05 0.01 0.05 -0.07 -0.05 -0.28 0.37 6 1 -0.02 0.01 0.02 0.05 -0.05 -0.07 -0.24 0.25 0.34 7 6 0.01 -0.02 -0.02 0.03 -0.05 -0.05 0.00 0.00 0.00 8 1 -0.16 0.08 0.30 -0.31 0.16 0.60 -0.01 0.00 0.01 9 1 0.00 0.23 0.01 -0.01 0.49 0.01 0.00 0.04 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.06 -0.04 -0.07 0.17 -0.10 -0.20 0.02 -0.01 -0.02 12 6 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 0.11 0.13 -0.17 -0.06 -0.08 0.10 0.02 0.02 -0.03 14 6 0.01 0.06 -0.05 0.00 -0.03 0.02 0.00 0.00 0.00 15 1 -0.23 -0.26 0.61 0.10 0.12 -0.27 0.00 0.00 0.01 16 1 0.14 -0.46 0.01 -0.07 0.22 0.00 0.01 -0.04 0.00 37 38 39 A A A Frequencies -- 2751.1119 2760.6072 2767.0723 Red. masses -- 1.0748 1.0788 1.0507 Frc consts -- 4.7928 4.8441 4.7400 IR Inten -- 42.0212 142.1606 32.2209 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 2 1 -0.01 -0.01 0.01 0.04 0.07 -0.08 -0.07 -0.13 0.17 3 1 0.01 -0.02 -0.03 -0.03 0.04 0.07 0.07 -0.12 -0.21 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 5 1 0.00 -0.02 0.02 -0.01 -0.06 0.09 0.06 0.28 -0.42 6 1 0.01 -0.01 -0.01 0.06 -0.06 -0.10 -0.22 0.21 0.34 7 6 -0.01 0.02 0.01 -0.01 0.02 0.01 0.00 0.00 0.00 8 1 0.07 -0.03 -0.13 0.06 -0.02 -0.11 0.01 0.00 -0.01 9 1 0.00 -0.17 -0.01 0.00 -0.13 -0.01 0.00 0.01 0.00 10 6 -0.03 0.02 0.04 -0.03 0.01 0.04 -0.01 0.00 0.01 11 1 0.41 -0.24 -0.49 0.39 -0.23 -0.47 0.07 -0.04 -0.08 12 6 0.02 0.03 -0.03 -0.03 -0.02 0.04 -0.01 0.00 0.01 13 1 -0.30 -0.35 0.47 0.30 0.36 -0.49 0.07 0.08 -0.11 14 6 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.02 0.02 15 1 -0.05 -0.05 0.12 0.04 0.04 -0.11 0.11 0.16 -0.32 16 1 0.05 -0.15 0.00 -0.04 0.13 0.00 0.13 -0.47 0.04 40 41 42 A A A Frequencies -- 2769.4235 2776.6241 2779.4917 Red. masses -- 1.0524 1.0527 1.0535 Frc consts -- 4.7557 4.7819 4.7952 IR Inten -- 51.8071 46.8616 148.7263 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 2 1 -0.11 -0.20 0.26 0.02 0.02 -0.03 0.17 0.32 -0.41 3 1 0.11 -0.18 -0.31 0.00 0.01 0.02 -0.16 0.27 0.45 4 6 0.00 -0.01 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 5 1 0.01 0.05 -0.08 -0.05 -0.21 0.31 0.04 0.18 -0.26 6 1 -0.05 0.04 0.07 0.19 -0.18 -0.29 -0.15 0.14 0.23 7 6 -0.01 -0.03 0.03 -0.01 -0.03 0.02 -0.01 -0.02 0.02 8 1 0.19 -0.13 -0.35 0.14 -0.10 -0.27 0.12 -0.08 -0.23 9 1 -0.03 0.55 0.05 -0.02 0.46 0.04 -0.02 0.34 0.03 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.03 -0.07 -0.03 0.02 0.03 0.01 -0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.02 -0.03 -0.01 -0.01 0.01 -0.03 -0.03 0.04 14 6 0.02 -0.02 -0.02 -0.02 0.03 0.02 0.00 0.00 0.00 15 1 -0.08 -0.12 0.24 0.10 0.15 -0.30 -0.02 -0.02 0.05 16 1 -0.10 0.37 -0.03 0.13 -0.49 0.04 -0.01 0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 417.35658 484.31029 757.70712 X 0.99766 -0.06192 -0.02896 Y 0.06179 0.99807 -0.00534 Z 0.02924 0.00354 0.99957 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20753 0.17884 0.11431 Rotational constants (GHZ): 4.32422 3.72642 2.38185 1 imaginary frequencies ignored. Zero-point vibrational energy 339578.4 (Joules/Mol) 81.16118 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 127.95 293.44 336.95 461.03 476.12 (Kelvin) 666.43 813.63 829.41 931.76 1103.79 1213.88 1311.25 1358.12 1360.40 1413.23 1463.04 1501.00 1512.37 1562.37 1582.79 1628.64 1669.67 1807.40 1867.33 1896.30 1912.57 1915.56 1963.49 2299.42 2424.94 2450.62 3893.92 3900.19 3903.79 3941.00 3958.23 3971.89 3981.19 3984.58 3994.94 3999.06 Zero-point correction= 0.129339 (Hartree/Particle) Thermal correction to Energy= 0.136108 Thermal correction to Enthalpy= 0.137052 Thermal correction to Gibbs Free Energy= 0.099274 Sum of electronic and zero-point Energies= 0.235662 Sum of electronic and thermal Energies= 0.242432 Sum of electronic and thermal Enthalpies= 0.243376 Sum of electronic and thermal Free Energies= 0.205598 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.409 25.349 79.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.529 Vibrational 83.632 19.388 13.852 Vibration 1 0.602 1.957 3.683 Vibration 2 0.640 1.834 2.097 Vibration 3 0.654 1.789 1.847 Vibration 4 0.706 1.634 1.308 Vibration 5 0.713 1.614 1.256 Vibration 6 0.821 1.332 0.757 Vibration 7 0.921 1.106 0.513 Vibration 8 0.933 1.082 0.492 Q Log10(Q) Ln(Q) Total Bot 0.217319D-45 -45.662902 -105.142717 Total V=0 0.673883D+14 13.828584 31.841492 Vib (Bot) 0.530748D-58 -58.275112 -134.183404 Vib (Bot) 1 0.231244D+01 0.364070 0.838302 Vib (Bot) 2 0.976174D+00 -0.010473 -0.024114 Vib (Bot) 3 0.839458D+00 -0.076001 -0.174999 Vib (Bot) 4 0.586505D+00 -0.231729 -0.533575 Vib (Bot) 5 0.564313D+00 -0.248480 -0.572145 Vib (Bot) 6 0.366235D+00 -0.436240 -1.004480 Vib (Bot) 7 0.273365D+00 -0.563257 -1.296947 Vib (Bot) 8 0.265270D+00 -0.576312 -1.327008 Vib (V=0) 0.164579D+02 1.216375 2.800806 Vib (V=0) 1 0.286587D+01 0.457257 1.052874 Vib (V=0) 2 0.159678D+01 0.203244 0.467986 Vib (V=0) 3 0.147708D+01 0.169405 0.390069 Vib (V=0) 4 0.127071D+01 0.104045 0.239573 Vib (V=0) 5 0.125396D+01 0.098282 0.226303 Vib (V=0) 6 0.111978D+01 0.049133 0.113133 Vib (V=0) 7 0.106985D+01 0.029323 0.067518 Vib (V=0) 8 0.106601D+01 0.027762 0.063923 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140092D+06 5.146413 11.850053 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006404376 -0.002964556 0.018835593 2 1 0.000009639 -0.000005529 -0.000012746 3 1 0.000016007 0.000008329 0.000019440 4 6 -0.008298486 -0.004690935 0.021481260 5 1 -0.000069053 -0.000024726 0.000037067 6 1 0.000029832 -0.000023835 0.000000847 7 6 -0.006473395 0.002981437 -0.018864903 8 1 0.000018115 -0.000001904 -0.000000631 9 1 0.000006139 0.000018590 0.000007536 10 6 -0.000053778 -0.000029367 0.000010536 11 1 0.000007567 -0.000005722 0.000001136 12 6 0.000093070 0.000019646 -0.000004028 13 1 -0.000014784 0.000001743 -0.000017938 14 6 0.008342470 0.004679654 -0.021496514 15 1 -0.000028552 0.000019495 0.000037102 16 1 0.000010834 0.000017678 -0.000033759 ------------------------------------------------------------------- Cartesian Forces: Max 0.021496514 RMS 0.006319943 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019161897 RMS 0.002909645 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00447 0.00635 0.00871 0.01011 0.01706 Eigenvalues --- 0.01898 0.02248 0.02399 0.02717 0.02798 Eigenvalues --- 0.03806 0.03995 0.04331 0.05613 0.05863 Eigenvalues --- 0.06479 0.07370 0.08920 0.09073 0.09516 Eigenvalues --- 0.10570 0.11062 0.11115 0.12345 0.15321 Eigenvalues --- 0.21050 0.22743 0.25810 0.26644 0.26687 Eigenvalues --- 0.27260 0.27710 0.27808 0.27890 0.28422 Eigenvalues --- 0.29637 0.42872 0.64838 0.69785 0.74080 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 59.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00120639 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04410 0.00000 0.00000 -0.00001 -0.00001 2.04408 R2 2.04524 0.00000 0.00000 0.00000 0.00000 2.04523 R3 2.55581 -0.00031 0.00000 0.00009 0.00009 2.55590 R4 4.27389 0.01916 0.00000 0.00000 0.00000 4.27389 R5 2.04748 -0.00032 0.00000 -0.00016 -0.00016 2.04731 R6 2.04640 -0.00009 0.00000 0.00010 0.00010 2.04649 R7 4.15740 0.01130 0.00000 0.00000 0.00000 4.15740 R8 5.14218 0.00335 0.00000 0.00250 0.00250 5.14468 R9 4.50495 0.00403 0.00000 0.00306 0.00306 4.50802 R10 4.14752 0.00477 0.00000 -0.00266 -0.00266 4.14486 R11 2.04862 0.00001 0.00000 0.00004 0.00004 2.04867 R12 2.04353 -0.00001 0.00000 -0.00003 -0.00003 2.04350 R13 2.55634 -0.00015 0.00000 -0.00004 -0.00004 2.55630 R14 2.06085 -0.00001 0.00000 -0.00003 -0.00003 2.06082 R15 2.72956 0.00039 0.00000 0.00015 0.00015 2.72971 R16 2.06022 0.00000 0.00000 -0.00006 -0.00006 2.06016 R17 2.55968 -0.00062 0.00000 -0.00003 -0.00003 2.55965 R18 2.05074 0.00127 0.00000 -0.00002 -0.00002 2.05073 R19 2.04508 0.00001 0.00000 0.00002 0.00002 2.04510 A1 1.99169 0.00002 0.00000 0.00028 0.00028 1.99197 A2 2.13744 0.00000 0.00000 -0.00006 -0.00006 2.13739 A3 2.13338 -0.00002 0.00000 -0.00024 -0.00024 2.13314 A4 2.12943 0.00039 0.00000 -0.00066 -0.00066 2.12877 A5 2.13258 0.00035 0.00000 0.00024 0.00024 2.13282 A6 1.99093 -0.00029 0.00000 0.00029 0.00029 1.99122 A7 1.40091 0.00332 0.00000 -0.00071 -0.00071 1.40019 A8 1.16968 0.00379 0.00000 -0.00133 -0.00133 1.16835 A9 1.43608 0.00134 0.00000 -0.00012 -0.00012 1.43596 A10 1.97619 0.00002 0.00000 0.00030 0.00030 1.97649 A11 2.15238 -0.00001 0.00000 -0.00016 -0.00016 2.15222 A12 2.13213 -0.00001 0.00000 -0.00010 -0.00010 2.13203 A13 2.11171 -0.00036 0.00000 0.00003 0.00003 2.11175 A14 2.12424 0.00086 0.00000 0.00012 0.00012 2.12436 A15 2.03612 -0.00044 0.00000 -0.00012 -0.00012 2.03600 A16 1.78314 0.00004 0.00000 -0.00129 -0.00129 1.78185 A17 1.73323 0.00026 0.00000 0.00129 0.00130 1.73453 A18 2.03697 -0.00042 0.00000 -0.00005 -0.00005 2.03693 A19 2.12253 0.00142 0.00000 -0.00021 -0.00021 2.12232 A20 2.11157 -0.00089 0.00000 0.00031 0.00031 2.11188 A21 1.89035 -0.00253 0.00000 -0.00148 -0.00148 1.88887 A22 1.50369 0.00051 0.00000 0.00176 0.00176 1.50545 A23 2.14721 0.00086 0.00000 -0.00008 -0.00008 2.14713 A24 2.12864 -0.00032 0.00000 -0.00020 -0.00020 2.12844 A25 1.97661 -0.00005 0.00000 0.00022 0.00022 1.97684 A26 1.50381 0.00192 0.00000 0.00058 0.00058 1.50439 D1 -2.88927 -0.00100 0.00000 -0.00019 -0.00019 -2.88946 D2 -0.02504 0.00098 0.00000 -0.00072 -0.00072 -0.02576 D3 0.02238 -0.00101 0.00000 -0.00024 -0.00024 0.02213 D4 2.88661 0.00098 0.00000 -0.00078 -0.00078 2.88584 D5 -1.44803 -0.00135 0.00000 -0.00104 -0.00104 -1.44906 D6 -1.93632 -0.00046 0.00000 -0.00054 -0.00054 -1.93685 D7 1.95018 -0.00327 0.00000 -0.00055 -0.00055 1.94963 D8 1.46189 -0.00238 0.00000 -0.00005 -0.00005 1.46184 D9 1.52971 0.00241 0.00000 -0.00149 -0.00149 1.52822 D10 -1.86902 0.00434 0.00000 -0.00213 -0.00213 -1.87114 D11 1.03615 0.00013 0.00000 0.00215 0.00215 1.03830 D12 3.13201 -0.00021 0.00000 0.00214 0.00214 3.13415 D13 -0.22540 0.00011 0.00000 0.00182 0.00182 -0.22358 D14 -2.20174 0.00018 0.00000 0.00110 0.00110 -2.20064 D15 0.92894 0.00096 0.00000 0.00192 0.00192 0.93086 D16 2.90573 -0.00019 0.00000 0.00005 0.00005 2.90578 D17 -0.40088 0.00020 0.00000 0.00029 0.00029 -0.40058 D18 0.00583 -0.00020 0.00000 -0.00019 -0.00019 0.00564 D19 2.98241 0.00019 0.00000 0.00005 0.00005 2.98246 D20 -1.11063 -0.00059 0.00000 -0.00127 -0.00127 -1.11191 D21 -2.97950 -0.00076 0.00000 -0.00202 -0.00202 -2.98153 D22 -0.00301 -0.00014 0.00000 -0.00160 -0.00160 -0.00460 D23 1.87274 -0.00021 0.00000 -0.00103 -0.00103 1.87171 D24 0.00387 -0.00038 0.00000 -0.00178 -0.00178 0.00209 D25 2.98036 0.00024 0.00000 -0.00135 -0.00135 2.97901 D26 0.42833 -0.00234 0.00000 -0.00051 -0.00051 0.42782 D27 -2.99499 -0.00018 0.00000 -0.00071 -0.00071 -2.99570 D28 -2.88536 -0.00164 0.00000 -0.00010 -0.00010 -2.88546 D29 -0.02550 0.00052 0.00000 -0.00030 -0.00030 -0.02579 D30 -0.30307 0.00053 0.00000 -0.00157 -0.00157 -0.30465 D31 -2.06815 0.00189 0.00000 -0.00038 -0.00038 -2.06853 D32 1.33307 -0.00005 0.00000 -0.00015 -0.00015 1.33293 Item Value Threshold Converged? 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WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:59:17 2017.