Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9004. 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 05-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 1\Min_GS.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 1.06318 0.46716 0.1165 C 2.45834 0.46716 0.1165 C 3.15588 1.67491 0.1165 C 2.48287 1.75396 -1.97653 C 1.08805 1.75389 -1.97701 C 0.3658 1.67514 0.11582 H 0.51342 -0.48515 0.11695 H 3.00785 -0.48535 0.11782 H 4.22588 1.67475 0.11712 H 3.01782 2.68064 -1.97659 H 0.553 2.6805 -1.97794 H -0.7042 1.67517 0.11565 H 3.01793 0.82735 -1.97611 H 0.5531 0.82721 -1.97645 H 0.90082 2.60177 0.11547 H 2.62102 2.60164 0.11589 Add virtual bond connecting atoms C1 and H14 Dist= 4.13D+00. Add virtual bond connecting atoms C2 and H13 Dist= 4.15D+00. Add virtual bond connecting atoms C3 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms C3 and H13 Dist= 4.27D+00. Add virtual bond connecting atoms C6 and C5 Dist= 4.19D+00. The following ModRedundant input section has been read: B 5 6 F B 3 4 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(1,14) 2.1841 estimate D2E/DX2 ! ! R5 R(2,3) 1.3947 estimate D2E/DX2 ! ! R6 R(2,8) 1.0997 estimate D2E/DX2 ! ! R7 R(2,13) 2.1959 estimate D2E/DX2 ! ! R8 R(3,4) 2.2 Frozen ! ! R9 R(3,9) 1.07 estimate D2E/DX2 ! ! R10 R(3,13) 2.262 estimate D2E/DX2 ! ! R11 R(3,16) 1.07 estimate D2E/DX2 ! ! R12 R(4,5) 1.3948 estimate D2E/DX2 ! ! R13 R(4,10) 1.07 estimate D2E/DX2 ! ! R14 R(4,13) 1.07 estimate D2E/DX2 ! ! R15 R(5,6) 2.2154 Frozen ! ! R16 R(5,11) 1.07 estimate D2E/DX2 ! ! R17 R(5,14) 1.07 estimate D2E/DX2 ! ! R18 R(6,12) 1.07 estimate D2E/DX2 ! ! R19 R(6,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(2,1,14) 103.5057 estimate D2E/DX2 ! ! A4 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A5 A(6,1,14) 74.93 estimate D2E/DX2 ! ! A6 A(7,1,14) 91.5126 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A8 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A9 A(1,2,13) 104.7637 estimate D2E/DX2 ! ! A10 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A11 A(8,2,13) 90.9096 estimate D2E/DX2 ! ! A12 A(2,3,4) 82.9993 estimate D2E/DX2 ! ! A13 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,16) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,9) 107.8463 estimate D2E/DX2 ! ! A16 A(4,3,16) 79.3631 estimate D2E/DX2 ! ! A17 A(9,3,13) 93.5239 estimate D2E/DX2 ! ! A18 A(9,3,16) 120.0 estimate D2E/DX2 ! ! A19 A(13,3,16) 107.0684 estimate D2E/DX2 ! ! A20 A(3,4,5) 107.8325 estimate D2E/DX2 ! ! A21 A(3,4,10) 83.0057 estimate D2E/DX2 ! ! A22 A(5,4,10) 120.0 estimate D2E/DX2 ! ! A23 A(5,4,13) 120.0 estimate D2E/DX2 ! ! A24 A(10,4,13) 120.0 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.0078 estimate D2E/DX2 ! ! A26 A(4,5,11) 120.0 estimate D2E/DX2 ! ! A27 A(4,5,14) 120.0 estimate D2E/DX2 ! ! A28 A(6,5,11) 82.4481 estimate D2E/DX2 ! ! A29 A(6,5,14) 78.7978 estimate D2E/DX2 ! ! A30 A(11,5,14) 120.0 estimate D2E/DX2 ! ! A31 A(1,6,5) 82.4289 estimate D2E/DX2 ! ! A32 A(1,6,12) 120.0 estimate D2E/DX2 ! ! A33 A(1,6,15) 120.0 estimate D2E/DX2 ! ! A34 A(5,6,12) 109.0179 estimate D2E/DX2 ! ! A35 A(5,6,15) 78.8074 estimate D2E/DX2 ! ! A36 A(12,6,15) 120.0 estimate D2E/DX2 ! ! A37 A(2,13,4) 90.8592 estimate D2E/DX2 ! ! A38 A(1,14,5) 91.519 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -80.2016 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 99.7932 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 80.2391 estimate D2E/DX2 ! ! D8 D(14,1,2,8) -99.84 estimate D2E/DX2 ! ! D9 D(14,1,2,13) 0.0052 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 72.3606 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D12 D(2,1,6,15) -0.0108 estimate D2E/DX2 ! ! D13 D(7,1,6,5) -107.6342 estimate D2E/DX2 ! ! D14 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! ! D15 D(7,1,6,15) 179.9944 estimate D2E/DX2 ! ! D16 D(14,1,6,5) -24.7523 estimate D2E/DX2 ! ! D17 D(14,1,6,12) 82.8763 estimate D2E/DX2 ! ! D18 D(14,1,6,15) -97.1237 estimate D2E/DX2 ! ! D19 D(2,1,14,5) -58.6194 estimate D2E/DX2 ! ! D20 D(6,1,14,5) 59.2746 estimate D2E/DX2 ! ! D21 D(7,1,14,5) -179.9985 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -73.4412 estimate D2E/DX2 ! ! D23 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D24 D(1,2,3,16) -0.0381 estimate D2E/DX2 ! ! D25 D(8,2,3,4) 106.6379 estimate D2E/DX2 ! ! D26 D(8,2,3,9) 0.041 estimate D2E/DX2 ! ! D27 D(8,2,3,16) -179.959 estimate D2E/DX2 ! ! D28 D(1,2,13,4) 58.5918 estimate D2E/DX2 ! ! D29 D(8,2,13,4) 179.9925 estimate D2E/DX2 ! ! D30 D(2,3,4,5) 60.6682 estimate D2E/DX2 ! ! D31 D(2,3,4,10) 179.9895 estimate D2E/DX2 ! ! D32 D(9,3,4,5) 179.9881 estimate D2E/DX2 ! ! D33 D(9,3,4,10) -60.6906 estimate D2E/DX2 ! ! D34 D(16,3,4,5) -61.7182 estimate D2E/DX2 ! ! D35 D(16,3,4,10) 57.6031 estimate D2E/DX2 ! ! D36 D(3,4,5,6) 0.0107 estimate D2E/DX2 ! ! D37 D(3,4,5,11) 92.2101 estimate D2E/DX2 ! ! D38 D(3,4,5,14) -87.7899 estimate D2E/DX2 ! ! D39 D(10,4,5,6) -92.1684 estimate D2E/DX2 ! ! D40 D(10,4,5,11) 0.031 estimate D2E/DX2 ! ! D41 D(10,4,5,14) -179.969 estimate D2E/DX2 ! ! D42 D(13,4,5,6) 87.8316 estimate D2E/DX2 ! ! D43 D(13,4,5,11) -179.969 estimate D2E/DX2 ! ! D44 D(13,4,5,14) 0.031 estimate D2E/DX2 ! ! D45 D(5,4,13,2) -72.3873 estimate D2E/DX2 ! ! D46 D(10,4,13,2) 107.6127 estimate D2E/DX2 ! ! D47 D(4,5,6,1) -60.8155 estimate D2E/DX2 ! ! D48 D(4,5,6,12) 179.9946 estimate D2E/DX2 ! ! D49 D(4,5,6,15) 61.9006 estimate D2E/DX2 ! ! D50 D(11,5,6,1) 179.9888 estimate D2E/DX2 ! ! D51 D(11,5,6,12) 60.799 estimate D2E/DX2 ! ! D52 D(11,5,6,15) -57.2951 estimate D2E/DX2 ! ! D53 D(14,5,6,1) 57.2761 estimate D2E/DX2 ! ! D54 D(14,5,6,12) -61.9138 estimate D2E/DX2 ! ! D55 D(14,5,6,15) 179.9922 estimate D2E/DX2 ! ! D56 D(4,5,14,1) 73.4145 estimate D2E/DX2 ! ! D57 D(6,5,14,1) -32.193 estimate D2E/DX2 ! ! D58 D(11,5,14,1) -106.5855 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063182 0.467164 0.116505 2 6 0 2.458342 0.467164 0.116505 3 6 0 3.155880 1.674915 0.116505 4 6 0 2.482875 1.753963 -1.976535 5 6 0 1.088050 1.753885 -1.977014 6 6 0 0.365800 1.675140 0.115823 7 1 0 0.513423 -0.485153 0.116955 8 1 0 3.007850 -0.485349 0.117820 9 1 0 4.225880 1.674753 0.117122 10 1 0 3.017823 2.680640 -1.976593 11 1 0 0.552998 2.680502 -1.977941 12 1 0 -0.704200 1.675168 0.115648 13 1 0 3.017927 0.827346 -1.976110 14 1 0 0.553101 0.827208 -1.976454 15 1 0 0.900825 2.601772 0.115475 16 1 0 2.621020 2.601642 0.115888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.837639 2.457086 2.200000 0.000000 5 C 2.457456 2.813570 2.943634 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.977613 2.215358 7 H 1.099610 2.165553 3.412986 3.643499 3.119005 8 H 2.165414 1.099655 2.165330 3.110698 3.617752 9 H 3.385400 2.140669 1.070000 2.725388 3.773280 10 H 3.619552 3.097346 2.326285 1.070000 2.140771 11 H 3.089637 3.593871 3.488969 2.140771 1.070000 12 H 2.140774 3.385402 3.860080 3.813251 2.756372 13 H 2.886138 2.195883 2.261955 1.070000 2.140771 14 H 2.184100 2.853077 3.445800 2.140771 1.070000 15 H 2.140774 2.642426 2.438102 2.756477 2.265497 16 H 2.642510 2.140669 1.070000 2.261830 2.729272 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.860080 4.295059 2.479847 0.000000 10 H 3.524551 4.547220 3.796071 2.618177 0.000000 11 H 2.330160 3.796252 4.521186 4.346364 2.464825 12 H 1.070000 2.479838 4.295015 4.930080 4.386559 13 H 3.482630 3.517970 2.471399 2.561029 1.853294 14 H 2.265324 2.471078 3.483473 4.311693 3.083839 15 H 1.070000 3.111140 3.737630 3.451863 2.977356 16 H 2.438119 3.737683 3.111135 1.853294 2.131236 11 12 13 14 15 11 H 0.000000 12 H 2.640901 0.000000 13 H 3.083839 4.352985 0.000000 14 H 1.853294 2.583938 2.464825 0.000000 15 H 2.123575 1.853294 3.464886 2.765168 0.000000 16 H 2.943986 3.451875 2.771663 3.435520 1.720195 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820037 -0.962769 -0.424896 2 6 0 0.566046 -1.121613 -0.421255 3 6 0 1.320862 -0.637173 0.646823 4 6 0 0.869214 1.311887 -0.268153 5 6 0 -0.516492 1.471076 -0.272087 6 6 0 -1.450985 -0.318809 0.639421 7 1 0 -1.415008 -1.345176 -1.266868 8 1 0 1.063092 -1.630025 -1.260126 9 1 0 2.383830 -0.759612 0.649763 10 1 0 1.448118 1.683665 0.551329 11 1 0 -1.000541 1.965412 0.544141 12 1 0 -2.514004 -0.196819 0.636571 13 1 0 1.353314 0.817991 -1.084617 14 1 0 -1.095447 1.098857 -1.091333 15 1 0 -0.871977 0.053194 1.458727 16 1 0 0.836978 -0.143079 1.463295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2373031 4.1695957 2.7155417 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 146.0793148556 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) = 0.143823319104 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 1.0068 ********************************************************************** 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 -- -1.08924 -0.93573 -0.93264 -0.82058 -0.73771 Alpha occ. eigenvalues -- -0.66669 -0.63553 -0.59352 -0.54172 -0.50846 Alpha occ. eigenvalues -- -0.50696 -0.46156 -0.46112 -0.44405 -0.43804 Alpha occ. eigenvalues -- -0.32831 -0.32630 Alpha virt. eigenvalues -- 0.00000 0.04444 0.07864 0.17896 0.18118 Alpha virt. eigenvalues -- 0.20760 0.20961 0.21069 0.21882 0.22023 Alpha virt. eigenvalues -- 0.22159 0.23273 0.23385 0.23924 0.24825 Alpha virt. eigenvalues -- 0.24843 0.25364 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.147320 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150990 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268818 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.309727 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.310965 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271989 7 H 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 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857587 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857364 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859223 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860231 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860274 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858999 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.848981 0.000000 0.000000 0.000000 14 H 0.000000 0.848626 0.000000 0.000000 15 H 0.000000 0.000000 0.844409 0.000000 16 H 0.000000 0.000000 0.000000 0.844498 Mulliken charges: 1 1 C -0.147320 2 C -0.150990 3 C -0.268818 4 C -0.309727 5 C -0.310965 6 C -0.271989 7 H 0.142413 8 H 0.142636 9 H 0.140777 10 H 0.139769 11 H 0.139726 12 H 0.141001 13 H 0.151019 14 H 0.151374 15 H 0.155591 16 H 0.155502 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004907 2 C -0.008354 3 C 0.027461 4 C -0.018939 5 C -0.019865 6 C 0.024603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0278 Y= -0.2911 Z= 0.2870 Tot= 0.4097 N-N= 1.460793148556D+02 E-N=-2.499560132549D+02 KE=-2.105865142724D+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 -0.056259918 0.019246265 0.027159561 2 6 0.056046811 0.018428800 0.027878481 3 6 -0.010649381 -0.047007957 0.007513389 4 6 -0.055565717 0.007717616 -0.019296680 5 6 0.055172936 0.008082263 -0.020523890 6 6 0.010954662 -0.047287389 0.007467977 7 1 0.002955856 0.004375541 0.000268458 8 1 -0.002969295 0.004414002 0.000251162 9 1 0.003384707 0.004833475 0.001319677 10 1 0.005862455 0.001584304 -0.008651005 11 1 -0.005788348 0.001486711 -0.008549636 12 1 -0.003236156 0.004848266 0.000956157 13 1 0.007235099 -0.001324157 -0.019249420 14 1 -0.007054092 -0.001241186 -0.019388648 15 1 -0.004410284 0.010864204 0.011256066 16 1 0.004320665 0.010979243 0.011588352 ------------------------------------------------------------------- Cartesian Forces: Max 0.056259918 RMS 0.021462524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038105550 RMS 0.008394039 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01341 0.02256 0.03132 0.03351 0.03436 Eigenvalues --- 0.03495 0.03727 0.03948 0.04026 0.04588 Eigenvalues --- 0.04907 0.05086 0.05933 0.06786 0.07452 Eigenvalues --- 0.07578 0.08062 0.08836 0.09341 0.09880 Eigenvalues --- 0.10301 0.11041 0.12019 0.12335 0.12730 Eigenvalues --- 0.16555 0.30810 0.32348 0.33720 0.33725 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37344 0.39072 0.42589 0.46461 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.86005834D-02 EMin= 1.34083321D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.843 Iteration 1 RMS(Cart)= 0.03934609 RMS(Int)= 0.00165634 Iteration 2 RMS(Cart)= 0.00130034 RMS(Int)= 0.00075638 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00075637 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075637 Iteration 1 RMS(Cart)= 0.00007151 RMS(Int)= 0.00003750 Iteration 2 RMS(Cart)= 0.00002046 RMS(Int)= 0.00004113 Iteration 3 RMS(Cart)= 0.00000609 RMS(Int)= 0.00004338 Iteration 4 RMS(Cart)= 0.00000193 RMS(Int)= 0.00004415 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00004439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.03811 0.00000 0.07116 0.07099 2.70746 R2 2.63584 -0.02538 0.00000 -0.05065 -0.05053 2.58532 R3 2.07796 -0.00527 0.00000 -0.01213 -0.01213 2.06583 R4 4.12735 0.01929 0.00000 0.15283 0.15195 4.27930 R5 2.63562 -0.02920 0.00000 -0.04869 -0.04845 2.58718 R6 2.07805 -0.00531 0.00000 -0.01223 -0.01223 2.06582 R7 4.14962 0.01501 0.00000 0.16541 0.16361 4.31323 R8 4.15740 0.02694 0.00000 0.00000 0.00000 4.15740 R9 2.02201 0.00338 0.00000 0.00712 0.00712 2.02912 R10 4.27448 0.00772 0.00000 0.00494 0.00664 4.28112 R11 2.02201 0.00734 0.00000 0.01544 0.01544 2.03744 R12 2.63584 -0.03044 0.00000 -0.05799 -0.05781 2.57803 R13 2.02201 0.00430 0.00000 0.00905 0.00905 2.03105 R14 2.02201 0.00405 0.00000 0.00890 0.00839 2.03040 R15 4.18642 0.02936 0.00000 0.00000 0.00000 4.18642 R16 2.02201 0.00419 0.00000 0.00881 0.00881 2.03081 R17 2.02201 0.00557 0.00000 0.01163 0.01139 2.03339 R18 2.02201 0.00324 0.00000 0.00680 0.00680 2.02881 R19 2.02201 0.00720 0.00000 0.01514 0.01514 2.03714 A1 2.09437 0.00057 0.00000 0.02168 0.01967 2.11404 A2 2.09435 0.00010 0.00000 -0.01179 -0.01154 2.08281 A3 1.80652 -0.00815 0.00000 -0.02619 -0.02570 1.78081 A4 2.09447 -0.00067 0.00000 -0.00989 -0.00950 2.08497 A5 1.30777 0.00444 0.00000 -0.03422 -0.03391 1.27387 A6 1.59720 0.00054 0.00000 0.01281 0.01249 1.60968 A7 2.09455 0.00186 0.00000 0.02324 0.02080 2.11535 A8 2.09406 0.00057 0.00000 -0.01067 -0.01036 2.08370 A9 1.82847 -0.00767 0.00000 -0.02900 -0.02794 1.80053 A10 2.09458 -0.00243 0.00000 -0.01249 -0.01219 2.08239 A11 1.58667 0.00098 0.00000 0.01789 0.01716 1.60383 A12 1.44861 0.00468 0.00000 0.05730 0.05711 1.50572 A13 2.09440 0.00107 0.00000 0.00939 0.00835 2.10275 A14 2.09440 0.00443 0.00000 0.02546 0.02317 2.11757 A15 1.88227 0.00201 0.00000 0.00704 0.00664 1.88891 A16 1.38515 0.00214 0.00000 0.02539 0.02459 1.40974 A17 1.63230 0.00143 0.00000 -0.00035 -0.00060 1.63170 A18 2.09440 -0.00550 0.00000 -0.03485 -0.03582 2.05857 A19 1.86870 0.00136 0.00000 0.02720 0.02564 1.89434 A20 1.88203 0.00474 0.00000 0.02463 0.02299 1.90502 A21 1.44872 0.00557 0.00000 0.03233 0.03213 1.48085 A22 2.09440 0.00218 0.00000 0.02602 0.02512 2.11951 A23 2.09440 0.00372 0.00000 -0.00383 -0.00450 2.08989 A24 2.09440 -0.00590 0.00000 -0.02219 -0.02312 2.07127 A25 1.90255 0.00258 0.00000 0.02135 0.01996 1.92251 A26 2.09440 0.00203 0.00000 0.02672 0.02600 2.12039 A27 2.09440 0.00117 0.00000 -0.01030 -0.01138 2.08301 A28 1.43899 0.00546 0.00000 0.02877 0.02837 1.46736 A29 1.37528 -0.00538 0.00000 0.00884 0.01011 1.38539 A30 2.09440 -0.00320 0.00000 -0.01642 -0.01713 2.07726 A31 1.43866 0.00386 0.00000 0.05297 0.05282 1.49148 A32 2.09440 0.00070 0.00000 0.00686 0.00624 2.10064 A33 2.09440 0.00415 0.00000 0.02815 0.02574 2.12014 A34 1.90272 0.00035 0.00000 -0.00221 -0.00245 1.90027 A35 1.37545 0.00267 0.00000 0.03246 0.03098 1.40642 A36 2.09440 -0.00485 0.00000 -0.03501 -0.03554 2.05886 A37 1.58579 0.00250 0.00000 -0.02270 -0.02345 1.56234 A38 1.59731 0.00114 0.00000 -0.02277 -0.02377 1.57354 D1 0.00056 -0.00084 0.00000 -0.00700 -0.00718 -0.00662 D2 3.14078 0.00360 0.00000 0.05784 0.05819 -3.08422 D3 -1.39978 0.00015 0.00000 0.05728 0.05783 -1.34195 D4 -3.14112 -0.00446 0.00000 -0.06299 -0.06352 3.07854 D5 -0.00091 -0.00002 0.00000 0.00185 0.00185 0.00094 D6 1.74172 -0.00347 0.00000 0.00130 0.00150 1.74322 D7 1.40044 -0.00003 0.00000 -0.05795 -0.05885 1.34159 D8 -1.74254 0.00441 0.00000 0.00689 0.00652 -1.73601 D9 0.00009 0.00096 0.00000 0.00633 0.00617 0.00626 D10 1.26293 -0.00581 0.00000 -0.05246 -0.05327 1.20966 D11 3.14140 -0.00320 0.00000 -0.02486 -0.02508 3.11632 D12 -0.00019 -0.01017 0.00000 -0.11662 -0.11742 -0.11761 D13 -1.87857 -0.00220 0.00000 0.00353 0.00314 -1.87543 D14 -0.00010 0.00041 0.00000 0.03113 0.03132 0.03123 D15 3.14150 -0.00656 0.00000 -0.06063 -0.06101 3.08048 D16 -0.43201 0.00142 0.00000 0.00130 0.00090 -0.43111 D17 1.44646 0.00403 0.00000 0.02890 0.02909 1.47555 D18 -1.69513 -0.00294 0.00000 -0.06286 -0.06325 -1.75838 D19 -1.02310 0.00028 0.00000 -0.02644 -0.02625 -1.04935 D20 1.03454 0.00289 0.00000 -0.00359 -0.00388 1.03066 D21 -3.14157 0.00146 0.00000 -0.01330 -0.01332 3.12830 D22 -1.28179 0.00758 0.00000 0.06493 0.06565 -1.21614 D23 3.14093 0.00256 0.00000 0.02395 0.02395 -3.11831 D24 -0.00067 0.01179 0.00000 0.12419 0.12550 0.12484 D25 1.86118 0.00314 0.00000 0.00007 0.00033 1.86151 D26 0.00072 -0.00189 0.00000 -0.04091 -0.04137 -0.04066 D27 -3.14088 0.00735 0.00000 0.05933 0.06018 -3.08070 D28 1.02262 -0.00315 0.00000 0.01212 0.01172 1.03434 D29 3.14146 -0.00362 0.00000 0.00141 0.00113 -3.14059 D30 1.05886 -0.00338 0.00000 -0.04686 -0.04752 1.01134 D31 3.14141 0.00078 0.00000 -0.00882 -0.00883 3.13258 D32 3.14139 -0.00077 0.00000 -0.01950 -0.01978 3.12160 D33 -1.05925 0.00338 0.00000 0.01854 0.01891 -1.04034 D34 -1.07719 -0.00607 0.00000 -0.04970 -0.05088 -1.12806 D35 1.00536 -0.00191 0.00000 -0.01166 -0.01218 0.99318 D36 0.00019 0.00109 0.00000 0.00553 0.00575 0.00594 D37 1.60937 0.00998 0.00000 0.06281 0.06332 1.67269 D38 -1.53222 0.00571 0.00000 -0.01380 -0.01369 -1.54592 D39 -1.60864 -0.00917 0.00000 -0.05690 -0.05724 -1.66588 D40 0.00054 -0.00028 0.00000 0.00038 0.00033 0.00087 D41 -3.14105 -0.00455 0.00000 -0.07623 -0.07668 3.06545 D42 1.53295 -0.00580 0.00000 0.01975 0.01987 1.55282 D43 -3.14105 0.00308 0.00000 0.07703 0.07744 -3.06361 D44 0.00054 -0.00118 0.00000 0.00042 0.00043 0.00097 D45 -1.26340 -0.00738 0.00000 -0.04496 -0.04403 -1.30742 D46 1.87820 -0.00402 0.00000 0.03169 0.03095 1.90915 D47 -1.06143 0.00212 0.00000 0.03648 0.03672 -1.02471 D48 3.14150 0.00012 0.00000 0.01232 0.01258 -3.12910 D49 1.08037 0.00452 0.00000 0.04004 0.04104 1.12141 D50 3.14140 -0.00189 0.00000 -0.00189 -0.00209 3.13930 D51 1.06114 -0.00388 0.00000 -0.02605 -0.02623 1.03491 D52 -0.99999 0.00051 0.00000 0.00166 0.00223 -0.99776 D53 0.99966 0.00171 0.00000 0.02722 0.02706 1.02672 D54 -1.08060 -0.00028 0.00000 0.00307 0.00293 -1.07767 D55 3.14146 0.00411 0.00000 0.03078 0.03139 -3.11034 D56 1.28132 0.00797 0.00000 0.05029 0.04933 1.33065 D57 -0.56187 0.00797 0.00000 0.02034 0.02053 -0.54134 D58 -1.86027 0.00371 0.00000 -0.02632 -0.02577 -1.88604 Item Value Threshold Converged? Maximum Force 0.034620 0.000450 NO RMS Force 0.007204 0.000300 NO Maximum Displacement 0.143456 0.001800 NO RMS Displacement 0.038998 0.001200 NO Predicted change in Energy=-1.675941D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043251 0.475612 0.165757 2 6 0 2.475970 0.473643 0.169153 3 6 0 3.186980 1.641331 0.096101 4 6 0 2.465866 1.782941 -1.977528 5 6 0 1.101639 1.779230 -1.978160 6 6 0 0.337834 1.645800 0.097078 7 1 0 0.506349 -0.476648 0.165262 8 1 0 3.011092 -0.479613 0.170302 9 1 0 4.260470 1.625105 0.077998 10 1 0 3.023984 2.701000 -2.006498 11 1 0 0.537822 2.693609 -2.008431 12 1 0 -0.735381 1.631727 0.071979 13 1 0 3.001446 0.852445 -2.019458 14 1 0 0.576840 0.840788 -2.019901 15 1 0 0.829680 2.603528 0.151376 16 1 0 2.696933 2.600261 0.148568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432724 0.000000 3 C 2.441173 1.369075 0.000000 4 C 2.885587 2.514479 2.199999 0.000000 5 C 2.509822 2.864314 2.944524 1.364232 0.000000 6 C 1.368090 2.439421 2.849150 2.975117 2.215359 7 H 1.093190 2.186886 3.417074 3.679266 3.168219 8 H 2.187436 1.093185 2.129517 3.166954 3.655718 9 H 3.417533 2.125704 1.073765 2.733258 3.772234 10 H 3.687052 3.161472 2.360168 1.074787 2.132106 11 H 3.146754 3.664224 3.543217 2.132516 1.074660 12 H 2.123423 3.415168 3.922447 3.804120 2.756713 13 H 2.958326 2.282462 2.265469 1.074442 2.114214 14 H 2.264507 2.921207 3.454152 2.111367 1.076025 15 H 2.138655 2.692025 2.546712 2.807615 2.299642 16 H 2.692414 2.138166 1.078168 2.289473 2.782449 6 7 8 9 10 6 C 0.000000 7 H 2.130219 0.000000 8 H 3.416000 2.504749 0.000000 9 H 3.922738 4.303301 2.449348 0.000000 10 H 3.571259 4.599182 3.854209 2.651711 0.000000 11 H 2.360311 3.844017 4.575290 4.399204 2.486174 12 H 1.073600 2.448641 4.301567 4.995859 4.426764 13 H 3.493418 3.572813 2.563107 2.565436 1.848738 14 H 2.277449 2.552556 3.530727 4.311087 3.073937 15 H 1.078009 3.097131 3.776861 3.568335 3.079106 16 H 2.545388 3.777077 3.095932 1.844060 2.182068 11 12 13 14 15 11 H 0.000000 12 H 2.660216 0.000000 13 H 3.075621 4.352615 0.000000 14 H 1.853268 2.592965 2.424634 0.000000 15 H 2.181298 1.843941 3.534880 2.808136 0.000000 16 H 3.053378 3.567171 2.801414 3.506109 1.867258 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847776 -0.994519 -0.388373 2 6 0 0.574539 -1.166878 -0.385195 3 6 0 1.351442 -0.632960 0.607639 4 6 0 0.859505 1.328231 -0.259381 5 6 0 -0.495390 1.487431 -0.266074 6 6 0 -1.477793 -0.296684 0.605496 7 1 0 -1.432439 -1.382571 -1.226614 8 1 0 1.054235 -1.682888 -1.221066 9 1 0 2.418495 -0.751083 0.587203 10 1 0 1.466463 1.723278 0.534790 11 1 0 -1.002644 2.013787 0.521668 12 1 0 -2.541701 -0.155268 0.578686 13 1 0 1.345384 0.860547 -1.095814 14 1 0 -1.062981 1.140496 -1.111832 15 1 0 -0.943193 0.052317 1.474119 16 1 0 0.911219 -0.166338 1.474192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2016942 4.1338842 2.6266972 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 145.4886018385 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\ams1015\3rd Year Comp Labs\Exercise 1\Min_GS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004057 -0.000867 0.001829 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) = 0.125685260057 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0060 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 -0.017455178 0.005816368 0.018543908 2 6 0.018449185 0.005821859 0.017944936 3 6 -0.005341714 -0.023103948 0.017610357 4 6 -0.025302156 0.007070556 -0.022403453 5 6 0.025259037 0.006261336 -0.023364417 6 6 0.004607938 -0.022686151 0.016490309 7 1 0.003588985 0.000143994 0.000810171 8 1 -0.003723730 0.000101603 0.000978552 9 1 0.002865457 0.004189971 -0.000400524 10 1 0.004160413 0.000515198 -0.005338716 11 1 -0.004187516 0.000194759 -0.005299339 12 1 -0.002971610 0.004401946 -0.000454780 13 1 0.006957716 -0.000532307 -0.014519649 14 1 -0.006968583 0.000339509 -0.014509204 15 1 -0.004188032 0.005651487 0.006836231 16 1 0.004249785 0.005813818 0.007075617 ------------------------------------------------------------------- Cartesian Forces: Max 0.025302156 RMS 0.011515832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025924659 RMS 0.004905988 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.81D-02 DEPred=-1.68D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-01 DXNew= 5.0454D-01 1.3179D+00 Trust test= 1.08D+00 RLast= 4.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01317 0.02236 0.03075 0.03137 0.03315 Eigenvalues --- 0.03420 0.03598 0.03816 0.04011 0.04624 Eigenvalues --- 0.05102 0.05133 0.05952 0.06819 0.07334 Eigenvalues --- 0.07830 0.08068 0.08698 0.09135 0.09698 Eigenvalues --- 0.10400 0.10766 0.12016 0.12123 0.12928 Eigenvalues --- 0.16645 0.30873 0.32317 0.33722 0.33731 Eigenvalues --- 0.36604 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37236 0.38930 0.39728 0.42739 0.46465 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.76163339D-03 EMin= 1.31742912D-02 Quartic linear search produced a step of 1.13532. Iteration 1 RMS(Cart)= 0.04688918 RMS(Int)= 0.01702358 Iteration 2 RMS(Cart)= 0.01520660 RMS(Int)= 0.00269055 Iteration 3 RMS(Cart)= 0.00010014 RMS(Int)= 0.00268804 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00268804 Iteration 1 RMS(Cart)= 0.00022306 RMS(Int)= 0.00011593 Iteration 2 RMS(Cart)= 0.00006267 RMS(Int)= 0.00012705 Iteration 3 RMS(Cart)= 0.00001798 RMS(Int)= 0.00013371 Iteration 4 RMS(Cart)= 0.00000536 RMS(Int)= 0.00013586 Iteration 5 RMS(Cart)= 0.00000170 RMS(Int)= 0.00013651 Iteration 6 RMS(Cart)= 0.00000058 RMS(Int)= 0.00013671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70746 0.01075 0.08059 -0.04024 0.04031 2.74776 R2 2.58532 -0.00777 -0.05737 0.01418 -0.04155 2.54376 R3 2.06583 -0.00189 -0.01378 0.00279 -0.01098 2.05485 R4 4.27930 0.01831 0.17251 0.16748 0.33667 4.61597 R5 2.58718 -0.01108 -0.05500 0.01236 -0.04007 2.54711 R6 2.06582 -0.00191 -0.01388 0.00277 -0.01111 2.05471 R7 4.31323 0.01340 0.18575 0.17169 0.35131 4.66454 R8 4.15740 0.02252 0.00000 0.00000 0.00000 4.15740 R9 2.02912 0.00281 0.00808 0.00697 0.01505 2.04417 R10 4.28112 0.00873 0.00754 0.03887 0.05126 4.33238 R11 2.03744 0.00358 0.01752 0.00159 0.01912 2.05656 R12 2.57803 -0.00843 -0.06563 0.03536 -0.03023 2.54780 R13 2.03105 0.00274 0.01027 0.00441 0.01468 2.04573 R14 2.03040 0.00280 0.00953 0.00807 0.01629 2.04670 R15 4.18642 0.02592 0.00000 0.00000 0.00000 4.18642 R16 2.03081 0.00251 0.01000 0.00343 0.01343 2.04424 R17 2.03339 0.00387 0.01293 0.00742 0.01958 2.05298 R18 2.02881 0.00292 0.00772 0.00795 0.01568 2.04449 R19 2.03714 0.00345 0.01718 0.00124 0.01842 2.05557 A1 2.11404 0.00102 0.02233 -0.01163 0.00452 2.11856 A2 2.08281 -0.00241 -0.01310 -0.02936 -0.04172 2.04109 A3 1.78081 -0.00279 -0.02918 0.00844 -0.01941 1.76140 A4 2.08497 0.00136 -0.01079 0.03978 0.02953 2.11450 A5 1.27387 0.00233 -0.03850 -0.03888 -0.07668 1.19718 A6 1.60968 0.00050 0.01418 0.01853 0.03277 1.64245 A7 2.11535 0.00139 0.02362 -0.01551 0.00037 2.11572 A8 2.08370 -0.00190 -0.01176 -0.02843 -0.03918 2.04452 A9 1.80053 -0.00200 -0.03172 0.00584 -0.02341 1.77712 A10 2.08239 0.00044 -0.01384 0.04249 0.02896 2.11135 A11 1.60383 0.00089 0.01948 0.02433 0.04283 1.64666 A12 1.50572 0.00277 0.06483 0.04910 0.11409 1.61981 A13 2.10275 0.00149 0.00948 0.01906 0.02543 2.12818 A14 2.11757 0.00229 0.02631 0.00737 0.02324 2.14081 A15 1.88891 -0.00071 0.00754 -0.01878 -0.01553 1.87338 A16 1.40974 0.00232 0.02792 0.01444 0.04006 1.44979 A17 1.63170 -0.00012 -0.00068 -0.01280 -0.01694 1.61476 A18 2.05857 -0.00419 -0.04067 -0.03113 -0.07491 1.98366 A19 1.89434 0.00128 0.02911 0.01317 0.03712 1.93146 A20 1.90502 0.00068 0.02610 -0.01399 0.00788 1.91290 A21 1.48085 0.00411 0.03648 0.01796 0.05467 1.53553 A22 2.11951 0.00172 0.02851 0.00893 0.03505 2.15456 A23 2.08989 0.00147 -0.00511 0.01312 0.00584 2.09573 A24 2.07127 -0.00316 -0.02625 -0.02432 -0.05485 2.01642 A25 1.92251 -0.00109 0.02266 -0.01707 0.00195 1.92446 A26 2.12039 0.00167 0.02952 0.00919 0.03685 2.15725 A27 2.08301 0.00006 -0.01292 0.01557 -0.00060 2.08241 A28 1.46736 0.00387 0.03221 0.01529 0.04753 1.51489 A29 1.38539 -0.00297 0.01148 0.02250 0.03744 1.42283 A30 2.07726 -0.00176 -0.01945 -0.02698 -0.05020 2.02706 A31 1.49148 0.00150 0.05997 0.04554 0.10575 1.59723 A32 2.10064 0.00097 0.00709 0.01837 0.02423 2.12487 A33 2.12014 0.00244 0.02922 0.00764 0.02670 2.14683 A34 1.90027 -0.00111 -0.00279 -0.02549 -0.03194 1.86833 A35 1.40642 0.00287 0.03517 0.01697 0.04734 1.45376 A36 2.05886 -0.00367 -0.04035 -0.02957 -0.07120 1.98765 A37 1.56234 0.00352 -0.02662 -0.02262 -0.05116 1.51118 A38 1.57354 0.00179 -0.02698 -0.02408 -0.05353 1.52001 D1 -0.00662 -0.00084 -0.00816 -0.00174 -0.01001 -0.01663 D2 -3.08422 0.00050 0.06606 0.02317 0.08755 -2.99667 D3 -1.34195 -0.00030 0.06566 0.04630 0.11164 -1.23031 D4 3.07854 -0.00145 -0.07212 -0.02539 -0.09604 2.98250 D5 0.00094 -0.00011 0.00210 -0.00048 0.00151 0.00245 D6 1.74322 -0.00091 0.00170 0.02266 0.02560 1.76882 D7 1.34159 0.00038 -0.06681 -0.04340 -0.11074 1.23085 D8 -1.73601 0.00172 0.00741 -0.01850 -0.01319 -1.74920 D9 0.00626 0.00093 0.00700 0.00464 0.01090 0.01716 D10 1.20966 -0.00071 -0.06047 -0.00652 -0.06881 1.14086 D11 3.11632 -0.00101 -0.02848 -0.00702 -0.03510 3.08123 D12 -0.11761 -0.00455 -0.13331 -0.05464 -0.18991 -0.30752 D13 -1.87543 0.00002 0.00356 0.01936 0.02314 -1.85229 D14 0.03123 -0.00027 0.03556 0.01886 0.05685 0.08807 D15 3.08048 -0.00382 -0.06927 -0.02877 -0.09797 2.98251 D16 -0.43111 0.00153 0.00102 0.00301 0.00196 -0.42915 D17 1.47555 0.00124 0.03302 0.00250 0.03567 1.51122 D18 -1.75838 -0.00231 -0.07181 -0.04512 -0.11915 -1.87753 D19 -1.04935 -0.00006 -0.02980 0.00593 -0.02351 -1.07286 D20 1.03066 0.00182 -0.00440 -0.01106 -0.01599 1.01467 D21 3.12830 0.00277 -0.01512 0.02990 0.01451 -3.14038 D22 -1.21614 0.00182 0.07454 0.01144 0.08747 -1.12867 D23 -3.11831 0.00079 0.02719 0.00138 0.02673 -3.09157 D24 0.12484 0.00588 0.14249 0.05851 0.20494 0.32978 D25 1.86151 0.00040 0.00037 -0.01600 -0.01631 1.84520 D26 -0.04066 -0.00063 -0.04697 -0.02606 -0.07704 -0.11770 D27 -3.08070 0.00445 0.06832 0.03107 0.10117 -2.97953 D28 1.03434 -0.00243 0.01331 -0.01353 -0.00119 1.03316 D29 -3.14059 -0.00450 0.00129 -0.03502 -0.03418 3.10842 D30 1.01134 -0.00273 -0.05395 -0.00505 -0.06071 0.95063 D31 3.13258 0.00062 -0.01002 0.00927 -0.00115 3.13143 D32 3.12160 -0.00028 -0.02246 0.02980 0.00648 3.12808 D33 -1.04034 0.00307 0.02147 0.04413 0.06604 -0.97430 D34 -1.12806 -0.00402 -0.05776 0.00149 -0.06053 -1.18859 D35 0.99318 -0.00067 -0.01383 0.01581 -0.00097 0.99221 D36 0.00594 0.00118 0.00653 0.00624 0.01325 0.01919 D37 1.67269 0.00602 0.07189 0.01815 0.09197 1.76466 D38 -1.54592 0.00533 -0.01555 -0.01686 -0.03275 -1.57867 D39 -1.66588 -0.00508 -0.06498 -0.01064 -0.07727 -1.74314 D40 0.00087 -0.00024 0.00038 0.00126 0.00145 0.00233 D41 3.06545 -0.00092 -0.08706 -0.03375 -0.12327 2.94218 D42 1.55282 -0.00538 0.02256 0.02530 0.04853 1.60135 D43 -3.06361 -0.00055 0.08792 0.03720 0.12725 -2.93636 D44 0.00097 -0.00123 0.00048 0.00219 0.00252 0.00349 D45 -1.30742 -0.00093 -0.04998 -0.00422 -0.05267 -1.36009 D46 1.90915 -0.00144 0.03514 0.02932 0.05979 1.96894 D47 -1.02471 0.00139 0.04169 -0.00283 0.03889 -0.98582 D48 -3.12910 -0.00004 0.01429 -0.03551 -0.02026 3.13382 D49 1.12141 0.00296 0.04660 -0.00972 0.04059 1.16200 D50 3.13930 -0.00170 -0.00238 -0.01652 -0.01946 3.11984 D51 1.03491 -0.00314 -0.02978 -0.04919 -0.07861 0.95630 D52 -0.99776 -0.00013 0.00253 -0.02341 -0.01776 -1.01552 D53 1.02672 0.00053 0.03072 0.02122 0.05051 1.07723 D54 -1.07767 -0.00090 0.00332 -0.01146 -0.00863 -1.08631 D55 -3.11034 0.00211 0.03563 0.01433 0.05222 -3.05813 D56 1.33065 0.00128 0.05600 0.00240 0.05642 1.38707 D57 -0.54134 0.00411 0.02331 0.01038 0.03410 -0.50724 D58 -1.88604 0.00077 -0.02926 -0.03019 -0.05549 -1.94152 Item Value Threshold Converged? Maximum Force 0.011042 0.000450 NO RMS Force 0.003131 0.000300 NO Maximum Displacement 0.191576 0.001800 NO RMS Displacement 0.055395 0.001200 NO Predicted change in Energy=-1.061972D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032197 0.468265 0.253273 2 6 0 2.486213 0.460940 0.260648 3 6 0 3.191583 1.593372 0.068792 4 6 0 2.455082 1.831521 -1.990540 5 6 0 1.106901 1.819731 -1.992926 6 6 0 0.337807 1.607384 0.073767 7 1 0 0.534526 -0.498506 0.261684 8 1 0 2.977311 -0.509078 0.271679 9 1 0 4.272492 1.594012 0.026653 10 1 0 3.043966 2.737563 -2.055589 11 1 0 0.500531 2.712906 -2.062016 12 1 0 -0.742330 1.611940 0.012258 13 1 0 3.006187 0.906935 -2.110756 14 1 0 0.583474 0.875362 -2.113063 15 1 0 0.775804 2.594764 0.202059 16 1 0 2.759031 2.583650 0.197673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454053 0.000000 3 C 2.441894 1.347871 0.000000 4 C 2.986263 2.635775 2.199999 0.000000 5 C 2.622490 2.971096 2.940718 1.348235 0.000000 6 C 1.346102 2.442316 2.853815 2.965544 2.215359 7 H 1.087379 2.174769 3.387198 3.766972 3.284068 8 H 2.176926 1.087306 2.123057 3.296781 3.748363 9 H 3.437758 2.128239 1.081730 2.725520 3.761731 10 H 3.811532 3.295308 2.417428 1.082556 2.144426 11 H 3.268279 3.795926 3.610466 2.145278 1.081767 12 H 2.124859 3.436566 3.934363 3.779267 2.735616 13 H 3.110900 2.468368 2.292596 1.083065 2.110538 14 H 2.442668 3.070287 3.475379 2.105272 1.086389 15 H 2.142512 2.735349 2.618498 2.865310 2.351225 16 H 2.731282 2.141097 1.088285 2.333744 2.848128 6 7 8 9 10 6 C 0.000000 7 H 2.123390 0.000000 8 H 3.389035 2.442828 0.000000 9 H 3.934990 4.290252 2.482039 0.000000 10 H 3.624190 4.705229 3.995159 2.674456 0.000000 11 H 2.410441 3.964077 4.686337 4.454454 2.543563 12 H 1.081897 2.479225 4.289726 5.014875 4.458593 13 H 3.518951 3.703085 2.771628 2.577619 1.831849 14 H 2.319145 2.743963 3.651592 4.324777 3.086279 15 H 1.087759 3.103238 3.805958 3.641304 3.203423 16 H 2.613575 3.801606 3.101305 1.816369 2.276415 11 12 13 14 15 11 H 0.000000 12 H 2.656961 0.000000 13 H 3.089049 4.365272 0.000000 14 H 1.840123 2.610994 2.422920 0.000000 15 H 2.283806 1.818433 3.629391 2.890177 0.000000 16 H 3.197456 3.638424 2.863792 3.604275 1.983262 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 -1.374891 -0.031195 -0.341401 2 6 0 -0.577674 -1.247219 -0.340073 3 6 0 0.412156 -1.432749 0.555791 4 6 0 1.597665 0.238155 -0.245860 5 6 0 0.847698 1.358447 -0.261122 6 6 0 -1.166816 0.944447 0.562379 7 1 0 -2.049077 0.115092 -1.181917 8 1 0 -0.707287 -1.926232 -1.179343 9 1 0 1.041889 -2.312117 0.538794 10 1 0 2.338908 0.026655 0.514241 11 1 0 0.924464 2.140431 0.482402 12 1 0 -1.718672 1.874557 0.533213 13 1 0 1.615136 -0.415139 -1.109533 14 1 0 0.261773 1.594261 -1.145048 15 1 0 -0.616693 0.787566 1.487567 16 1 0 0.480727 -0.864391 1.481335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2497987 3.9647881 2.5129183 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 144.5277978089 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\ams1015\3rd Year Comp Labs\Exercise 1\Min_GS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.907805 0.005170 -0.003421 0.419346 Ang= 49.59 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) = 0.112738068663 A.U. after 15 cycles NFock= 14 Conv=0.18D-08 -V/T= 1.0054 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 0.009809173 -0.008175399 0.007729176 2 6 -0.008438221 -0.006823872 0.005206801 3 6 0.009578437 0.003040722 0.025095574 4 6 -0.001776182 0.004921279 -0.022351312 5 6 0.002105187 0.002436105 -0.023160450 6 6 -0.010653161 0.003801864 0.021983535 7 1 0.000041714 -0.001528452 0.001454485 8 1 -0.000340642 -0.001539615 0.001884971 9 1 -0.000017914 0.000862024 -0.002931327 10 1 -0.000487350 -0.000971333 -0.000451974 11 1 0.000308573 -0.001189636 -0.000519997 12 1 0.000012023 0.001310109 -0.002257992 13 1 0.003459996 0.001170301 -0.006572104 14 1 -0.003659227 0.002896905 -0.006185169 15 1 -0.001945680 -0.000192196 0.000619100 16 1 0.002003274 -0.000018806 0.000456684 ------------------------------------------------------------------- Cartesian Forces: Max 0.025095574 RMS 0.007823862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019201426 RMS 0.003283809 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.29D-02 DEPred=-1.06D-02 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-01 DXNew= 8.4853D-01 2.3242D+00 Trust test= 1.22D+00 RLast= 7.75D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01276 0.01977 0.02372 0.03050 0.03272 Eigenvalues --- 0.03410 0.03465 0.03940 0.04104 0.04873 Eigenvalues --- 0.05187 0.05403 0.05987 0.06830 0.07309 Eigenvalues --- 0.08055 0.08237 0.08745 0.08940 0.09477 Eigenvalues --- 0.10277 0.10594 0.11883 0.12125 0.13214 Eigenvalues --- 0.16724 0.31282 0.32695 0.33722 0.33771 Eigenvalues --- 0.37012 0.37230 0.37230 0.37230 0.37240 Eigenvalues --- 0.37251 0.39204 0.40495 0.46183 0.47062 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.77811329D-03 EMin= 1.27556763D-02 Quartic linear search produced a step of 0.36426. Iteration 1 RMS(Cart)= 0.03355333 RMS(Int)= 0.00215718 Iteration 2 RMS(Cart)= 0.00188466 RMS(Int)= 0.00110855 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00110855 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110855 Iteration 1 RMS(Cart)= 0.00006467 RMS(Int)= 0.00003359 Iteration 2 RMS(Cart)= 0.00001777 RMS(Int)= 0.00003678 Iteration 3 RMS(Cart)= 0.00000489 RMS(Int)= 0.00003864 Iteration 4 RMS(Cart)= 0.00000135 RMS(Int)= 0.00003921 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00003937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74776 -0.00097 0.01468 -0.01098 0.00361 2.75137 R2 2.54376 0.00927 -0.01514 0.03098 0.01702 2.56079 R3 2.05485 0.00135 -0.00400 0.00602 0.00202 2.05687 R4 4.61597 0.01211 0.12264 0.09250 0.21392 4.82989 R5 2.54711 0.00732 -0.01460 0.02913 0.01594 2.56305 R6 2.05471 0.00124 -0.00405 0.00559 0.00154 2.05625 R7 4.66454 0.00805 0.12797 0.08858 0.21443 4.87897 R8 4.15740 0.01665 0.00000 0.00000 0.00000 4.15740 R9 2.04417 0.00010 0.00548 -0.00146 0.00402 2.04819 R10 4.33238 0.00679 0.01867 0.01715 0.03714 4.36952 R11 2.05656 -0.00076 0.00696 -0.00443 0.00253 2.05909 R12 2.54780 0.00497 -0.01101 0.02200 0.01109 2.55888 R13 2.04573 -0.00105 0.00535 -0.00534 0.00001 2.04574 R14 2.04670 -0.00010 0.00594 -0.00052 0.00512 2.05181 R15 4.18642 0.01920 0.00000 0.00000 0.00000 4.18642 R16 2.04424 -0.00112 0.00489 -0.00541 -0.00052 2.04372 R17 2.05298 0.00021 0.00713 -0.00328 0.00350 2.05648 R18 2.04449 0.00012 0.00571 -0.00151 0.00421 2.04869 R19 2.05557 -0.00088 0.00671 -0.00479 0.00192 2.05748 A1 2.11856 0.00143 0.00165 0.00350 0.00250 2.12106 A2 2.04109 -0.00092 -0.01520 -0.00090 -0.01571 2.02538 A3 1.76140 0.00001 -0.00707 0.00549 -0.00134 1.76006 A4 2.11450 -0.00040 0.01076 -0.00392 0.00711 2.12161 A5 1.19718 0.00069 -0.02793 -0.02846 -0.05579 1.14139 A6 1.64245 0.00026 0.01194 0.01448 0.02659 1.66904 A7 2.11572 0.00173 0.00014 0.00415 0.00123 2.11695 A8 2.04452 -0.00076 -0.01427 -0.00240 -0.01618 2.02833 A9 1.77712 0.00079 -0.00853 0.00503 -0.00298 1.77415 A10 2.11135 -0.00086 0.01055 -0.00224 0.00861 2.11996 A11 1.64666 0.00042 0.01560 0.01733 0.03273 1.67940 A12 1.61981 -0.00129 0.04156 0.01550 0.05715 1.67695 A13 2.12818 0.00153 0.00926 0.00222 0.01099 2.13917 A14 2.14081 0.00003 0.00847 0.00588 0.01007 2.15088 A15 1.87338 -0.00138 -0.00566 -0.01719 -0.02482 1.84857 A16 1.44979 0.00125 0.01459 -0.00333 0.01060 1.46039 A17 1.61476 -0.00069 -0.00617 -0.02438 -0.03234 1.58242 A18 1.98366 -0.00120 -0.02729 -0.00704 -0.03528 1.94838 A19 1.93146 0.00000 0.01352 -0.00672 0.00433 1.93579 A20 1.91290 0.00034 0.00287 0.00353 0.00490 1.91780 A21 1.53553 0.00116 0.01991 -0.00266 0.01788 1.55341 A22 2.15456 0.00045 0.01277 -0.00915 0.00295 2.15750 A23 2.09573 0.00080 0.00213 0.01106 0.01243 2.10816 A24 2.01642 -0.00082 -0.01998 -0.00375 -0.02564 1.99077 A25 1.92446 -0.00104 0.00071 0.00022 -0.00047 1.92399 A26 2.15725 0.00042 0.01342 -0.01014 0.00282 2.16007 A27 2.08241 0.00008 -0.00022 0.01831 0.01709 2.09950 A28 1.51489 0.00118 0.01731 -0.00273 0.01535 1.53024 A29 1.42283 -0.00173 0.01364 0.00721 0.02169 1.44453 A30 2.02706 -0.00022 -0.01829 -0.00927 -0.02923 1.99783 A31 1.59723 -0.00205 0.03852 0.01683 0.05555 1.65278 A32 2.12487 0.00106 0.00883 0.00422 0.01361 2.13848 A33 2.14683 0.00040 0.00972 0.00402 0.00980 2.15663 A34 1.86833 -0.00089 -0.01164 -0.02334 -0.03690 1.83143 A35 1.45376 0.00204 0.01724 -0.00562 0.00990 1.46366 A36 1.98765 -0.00122 -0.02594 -0.00581 -0.03209 1.95556 A37 1.51118 0.00435 -0.01864 -0.01652 -0.03558 1.47561 A38 1.52001 0.00312 -0.01950 -0.01585 -0.03578 1.48424 D1 -0.01663 -0.00042 -0.00365 0.00355 0.00002 -0.01661 D2 -2.99667 -0.00101 0.03189 0.00726 0.03806 -2.95861 D3 -1.23031 -0.00032 0.04066 0.02957 0.06932 -1.16099 D4 2.98250 0.00044 -0.03498 -0.00706 -0.04086 2.94164 D5 0.00245 -0.00016 0.00055 -0.00335 -0.00282 -0.00036 D6 1.76882 0.00054 0.00933 0.01895 0.02844 1.79726 D7 1.23085 0.00040 -0.04034 -0.02661 -0.06624 1.16461 D8 -1.74920 -0.00020 -0.00480 -0.02290 -0.02819 -1.77739 D9 0.01716 0.00049 0.00397 -0.00060 0.00307 0.02023 D10 1.14086 0.00132 -0.02506 -0.01571 -0.04136 1.09949 D11 3.08123 -0.00084 -0.01278 -0.03139 -0.04368 3.03754 D12 -0.30752 0.00024 -0.06918 -0.01975 -0.08947 -0.39699 D13 -1.85229 0.00046 0.00843 -0.00493 0.00364 -1.84866 D14 0.08807 -0.00170 0.02071 -0.02060 0.00132 0.08939 D15 2.98251 -0.00062 -0.03569 -0.00896 -0.04447 2.93804 D16 -0.42915 0.00145 0.00071 -0.00375 -0.00399 -0.43314 D17 1.51122 -0.00071 0.01299 -0.01942 -0.00631 1.50491 D18 -1.87753 0.00037 -0.04340 -0.00778 -0.05210 -1.92962 D19 -1.07286 0.00042 -0.00856 0.01440 0.00604 -1.06682 D20 1.01467 0.00195 -0.00582 0.01632 0.01044 1.02511 D21 -3.14038 0.00130 0.00528 0.01057 0.01560 -3.12478 D22 -1.12867 -0.00078 0.03186 0.01365 0.04595 -1.08272 D23 -3.09157 0.00132 0.00974 0.02313 0.03170 -3.05988 D24 0.32978 -0.00011 0.07465 0.01948 0.09560 0.42539 D25 1.84520 -0.00013 -0.00594 0.00982 0.00359 1.84879 D26 -0.11770 0.00197 -0.02806 0.01930 -0.01066 -0.12836 D27 -2.97953 0.00054 0.03685 0.01564 0.05324 -2.92628 D28 1.03316 -0.00204 -0.00043 -0.00965 -0.01048 1.02268 D29 3.10842 -0.00256 -0.01245 -0.00626 -0.01863 3.08979 D30 0.95063 -0.00143 -0.02211 -0.01393 -0.03659 0.91405 D31 3.13143 -0.00040 -0.00042 -0.02419 -0.02478 3.10666 D32 3.12808 -0.00068 0.00236 -0.00986 -0.00813 3.11996 D33 -0.97430 0.00035 0.02405 -0.02012 0.00368 -0.97062 D34 -1.18859 -0.00158 -0.02205 -0.01816 -0.04188 -1.23047 D35 0.99221 -0.00055 -0.00035 -0.02842 -0.03007 0.96214 D36 0.01919 0.00084 0.00483 0.00250 0.00734 0.02653 D37 1.76466 0.00180 0.03350 -0.00587 0.02838 1.79304 D38 -1.57867 0.00349 -0.01193 -0.01339 -0.02554 -1.60421 D39 -1.74314 -0.00114 -0.02814 0.00782 -0.02110 -1.76424 D40 0.00233 -0.00018 0.00053 -0.00055 -0.00006 0.00227 D41 2.94218 0.00151 -0.04490 -0.00807 -0.05398 2.88820 D42 1.60135 -0.00361 0.01768 0.01938 0.03725 1.63860 D43 -2.93636 -0.00265 0.04635 0.01101 0.05829 -2.87808 D44 0.00349 -0.00096 0.00092 0.00349 0.00437 0.00786 D45 -1.36009 0.00267 -0.01919 -0.00557 -0.02510 -1.38519 D46 1.96894 0.00026 0.02178 0.00589 0.02527 1.99421 D47 -0.98582 0.00031 0.01417 0.01072 0.02486 -0.96096 D48 3.13382 0.00017 -0.00738 0.00523 -0.00145 3.13237 D49 1.16200 0.00087 0.01479 0.01295 0.02914 1.19115 D50 3.11984 -0.00043 -0.00709 0.02277 0.01550 3.13534 D51 0.95630 -0.00057 -0.02863 0.01729 -0.01081 0.94549 D52 -1.01552 0.00013 -0.00647 0.02501 0.01978 -0.99574 D53 1.07723 -0.00022 0.01840 0.03269 0.05056 1.12780 D54 -1.08631 -0.00035 -0.00314 0.02721 0.02425 -1.06205 D55 -3.05813 0.00035 0.01902 0.03493 0.05485 -3.00328 D56 1.38707 -0.00258 0.02055 -0.00087 0.01992 1.40698 D57 -0.50724 -0.00044 0.01242 -0.00561 0.00749 -0.49974 D58 -1.94152 -0.00094 -0.02021 -0.00825 -0.02616 -1.96769 Item Value Threshold Converged? Maximum Force 0.008426 0.000450 NO RMS Force 0.001713 0.000300 NO Maximum Displacement 0.131466 0.001800 NO RMS Displacement 0.034521 0.001200 NO Predicted change in Energy=-2.137062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031920 0.455976 0.305868 2 6 0 2.487839 0.447007 0.312657 3 6 0 3.200462 1.572017 0.055575 4 6 0 2.456234 1.855847 -1.995172 5 6 0 1.102243 1.839180 -2.000127 6 6 0 0.331419 1.590019 0.061805 7 1 0 0.547866 -0.518623 0.329679 8 1 0 2.962358 -0.531780 0.341248 9 1 0 4.281831 1.573612 -0.017803 10 1 0 3.044707 2.761948 -2.063129 11 1 0 0.490478 2.727923 -2.074318 12 1 0 -0.747832 1.597879 -0.040555 13 1 0 3.023878 0.945656 -2.163207 14 1 0 0.565356 0.907278 -2.166197 15 1 0 0.735289 2.590406 0.208584 16 1 0 2.806728 2.576415 0.208687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455962 0.000000 3 C 2.451687 1.356308 0.000000 4 C 3.046817 2.704054 2.200000 0.000000 5 C 2.689946 3.034302 2.949544 1.354103 0.000000 6 C 1.355110 2.453478 2.869107 2.969286 2.215359 7 H 1.088448 2.167077 3.388536 3.832090 3.360739 8 H 2.168756 1.088122 2.136414 3.378725 3.816217 9 H 3.451926 2.144027 1.083857 2.706003 3.756317 10 H 3.870525 3.363542 2.434975 1.082560 2.151427 11 H 3.334694 3.858715 3.635461 2.151970 1.081492 12 H 2.142771 3.452366 3.949549 3.762062 2.705721 13 H 3.209987 2.581839 2.312251 1.085774 2.125479 14 H 2.555868 3.170569 3.510261 2.122369 1.088241 15 H 2.157138 2.770635 2.671629 2.890980 2.361651 16 H 2.766884 2.155662 1.089626 2.345007 2.885765 6 7 8 9 10 6 C 0.000000 7 H 2.136581 0.000000 8 H 3.391454 2.414556 0.000000 9 H 3.951249 4.294262 2.510498 0.000000 10 H 3.640150 4.766749 4.078781 2.669453 0.000000 11 H 2.425520 4.040119 4.750875 4.464980 2.554480 12 H 1.084122 2.509081 4.294966 5.029773 4.453001 13 H 3.551792 3.806473 2.908419 2.565060 1.819166 14 H 2.341977 2.874526 3.755501 4.344167 3.098000 15 H 1.088774 3.117026 3.837379 3.696361 3.243997 16 H 2.668652 3.833582 3.114910 1.798011 2.291768 11 12 13 14 15 11 H 0.000000 12 H 2.635641 0.000000 13 H 3.098789 4.376853 0.000000 14 H 1.824499 2.592248 2.458823 0.000000 15 H 2.300105 1.801896 3.683508 2.915713 0.000000 16 H 3.255776 3.695206 2.886591 3.667402 2.071486 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 -1.284364 0.595906 -0.315785 2 6 0 -1.131284 -0.851985 -0.316658 3 6 0 -0.273597 -1.470218 0.532890 4 6 0 1.550954 -0.517118 -0.243394 5 6 0 1.395057 0.827828 -0.263597 6 6 0 -0.591998 1.381143 0.544655 7 1 0 -1.840973 1.018151 -1.150420 8 1 0 -1.586523 -1.382960 -1.150224 9 1 0 -0.088218 -2.537609 0.500372 10 1 0 2.123472 -1.042847 0.510110 11 1 0 1.829693 1.494348 0.468843 12 1 0 -0.620978 2.463869 0.497913 13 1 0 1.309566 -1.117755 -1.115100 14 1 0 1.017306 1.323297 -1.155831 15 1 0 -0.178689 1.023671 1.486365 16 1 0 0.046739 -1.035500 1.479299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2547388 3.8534790 2.4425769 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 143.7859632486 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\ams1015\3rd Year Comp Labs\Exercise 1\Min_GS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971984 0.001284 -0.004573 0.235000 Ang= 27.19 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) = 0.109996483374 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 0.009266058 0.001301089 0.000909996 2 6 -0.008767358 0.002149854 -0.001480103 3 6 0.006243606 -0.001364985 0.026509462 4 6 -0.005475573 0.002258584 -0.020562994 5 6 0.005786080 0.000548680 -0.020864989 6 6 -0.006568789 -0.001566679 0.022308646 7 1 -0.001000825 0.000163022 0.001578798 8 1 0.000828547 0.000064016 0.001872047 9 1 -0.001328990 -0.001574063 -0.002932643 10 1 -0.001592619 -0.000242538 0.001170869 11 1 0.001341993 -0.000140729 0.001028861 12 1 0.001438928 -0.001185281 -0.001599900 13 1 0.000763686 0.001320994 -0.003136992 14 1 -0.000786432 0.002673215 -0.002755940 15 1 0.000321871 -0.002230605 -0.000726067 16 1 -0.000470183 -0.002174573 -0.001319051 ------------------------------------------------------------------- Cartesian Forces: Max 0.026509462 RMS 0.007157818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015320090 RMS 0.002567239 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.74D-03 DEPred=-2.14D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 1.4270D+00 1.3039D+00 Trust test= 1.28D+00 RLast= 4.35D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01161 0.01347 0.02327 0.02963 0.03275 Eigenvalues --- 0.03386 0.03472 0.03978 0.04191 0.04923 Eigenvalues --- 0.05262 0.05524 0.05894 0.06908 0.07322 Eigenvalues --- 0.08031 0.08165 0.08750 0.09141 0.09362 Eigenvalues --- 0.10060 0.10718 0.11819 0.12164 0.13318 Eigenvalues --- 0.16793 0.31435 0.32737 0.33722 0.33752 Eigenvalues --- 0.36868 0.37230 0.37230 0.37230 0.37236 Eigenvalues --- 0.37246 0.39217 0.41451 0.45112 0.54554 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.42553476D-03 EMin= 1.16051245D-02 Quartic linear search produced a step of 0.34650. Iteration 1 RMS(Cart)= 0.02525385 RMS(Int)= 0.00046381 Iteration 2 RMS(Cart)= 0.00036997 RMS(Int)= 0.00031941 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00031941 Iteration 1 RMS(Cart)= 0.00003377 RMS(Int)= 0.00001822 Iteration 2 RMS(Cart)= 0.00000939 RMS(Int)= 0.00001997 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00002104 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00002138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75137 -0.00672 0.00125 -0.02153 -0.02056 2.73081 R2 2.56079 -0.00246 0.00590 -0.01143 -0.00502 2.55577 R3 2.05687 0.00033 0.00070 0.00027 0.00097 2.05784 R4 4.82989 0.00778 0.07412 0.08474 0.15831 4.98820 R5 2.56305 -0.00348 0.00552 -0.01150 -0.00561 2.55744 R6 2.05625 0.00035 0.00053 0.00033 0.00087 2.05712 R7 4.87897 0.00443 0.07430 0.07477 0.14841 5.02738 R8 4.15740 0.01360 0.00000 0.00000 0.00000 4.15740 R9 2.04819 -0.00113 0.00139 -0.00304 -0.00165 2.04655 R10 4.36952 0.00567 0.01287 0.03180 0.04483 4.41435 R11 2.05909 -0.00202 0.00088 -0.00561 -0.00474 2.05436 R12 2.55888 -0.00307 0.00384 -0.00510 -0.00098 2.55791 R13 2.04574 -0.00114 0.00000 -0.00303 -0.00303 2.04271 R14 2.05181 -0.00211 0.00177 -0.00247 -0.00057 2.05124 R15 4.18642 0.01532 0.00000 0.00000 0.00000 4.18642 R16 2.04372 -0.00095 -0.00018 -0.00240 -0.00258 2.04115 R17 2.05648 -0.00176 0.00121 -0.00481 -0.00364 2.05284 R18 2.04869 -0.00129 0.00146 -0.00360 -0.00214 2.04655 R19 2.05748 -0.00203 0.00066 -0.00569 -0.00502 2.05246 A1 2.12106 0.00107 0.00087 -0.00402 -0.00404 2.11702 A2 2.02538 0.00043 -0.00544 0.01007 0.00478 2.03016 A3 1.76006 -0.00012 -0.00046 0.00316 0.00260 1.76267 A4 2.12161 -0.00122 0.00246 -0.00560 -0.00274 2.11887 A5 1.14139 0.00164 -0.01933 -0.02074 -0.03996 1.10143 A6 1.66904 -0.00027 0.00921 0.01719 0.02627 1.69531 A7 2.11695 0.00139 0.00043 -0.00314 -0.00350 2.11346 A8 2.02833 0.00048 -0.00561 0.00875 0.00332 2.03165 A9 1.77415 0.00050 -0.00103 0.00192 0.00093 1.77508 A10 2.11996 -0.00158 0.00298 -0.00347 -0.00014 2.11982 A11 1.67940 -0.00022 0.01134 0.01755 0.02871 1.70810 A12 1.67695 -0.00048 0.01980 0.01709 0.03710 1.71405 A13 2.13917 0.00053 0.00381 -0.00500 -0.00088 2.13829 A14 2.15088 -0.00094 0.00349 -0.00134 0.00138 2.15226 A15 1.84857 -0.00155 -0.00860 -0.02035 -0.02926 1.81930 A16 1.46039 0.00030 0.00367 -0.00509 -0.00155 1.45884 A17 1.58242 -0.00101 -0.01120 -0.02454 -0.03603 1.54639 A18 1.94838 0.00093 -0.01222 0.00854 -0.00386 1.94452 A19 1.93579 -0.00111 0.00150 -0.00930 -0.00862 1.92717 A20 1.91780 -0.00092 0.00170 -0.00384 -0.00253 1.91527 A21 1.55341 0.00137 0.00620 -0.00692 -0.00056 1.55285 A22 2.15750 -0.00034 0.00102 -0.01273 -0.01178 2.14572 A23 2.10816 0.00097 0.00431 0.00888 0.01299 2.12116 A24 1.99077 -0.00003 -0.00889 0.00308 -0.00620 1.98457 A25 1.92399 -0.00198 -0.00016 -0.00733 -0.00805 1.91594 A26 2.16007 -0.00038 0.00098 -0.01265 -0.01171 2.14836 A27 2.09950 0.00045 0.00592 0.01485 0.02073 2.12023 A28 1.53024 0.00158 0.00532 -0.00368 0.00196 1.53220 A29 1.44453 -0.00129 0.00752 0.01016 0.01789 1.46241 A30 1.99783 0.00037 -0.01013 -0.00162 -0.01210 1.98573 A31 1.65278 -0.00086 0.01925 0.02163 0.04120 1.69398 A32 2.13848 0.00016 0.00472 -0.00407 0.00131 2.13980 A33 2.15663 -0.00048 0.00340 -0.00277 -0.00012 2.15651 A34 1.83143 -0.00103 -0.01279 -0.02033 -0.03358 1.79785 A35 1.46366 0.00094 0.00343 -0.00704 -0.00402 1.45963 A36 1.95556 0.00059 -0.01112 0.00775 -0.00359 1.95198 A37 1.47561 0.00274 -0.01233 -0.02004 -0.03227 1.44333 A38 1.48424 0.00178 -0.01240 -0.01904 -0.03133 1.45290 D1 -0.01661 -0.00027 0.00001 0.00529 0.00531 -0.01130 D2 -2.95861 -0.00167 0.01319 -0.00606 0.00702 -2.95159 D3 -1.16099 -0.00149 0.02402 0.01823 0.04211 -1.11888 D4 2.94164 0.00129 -0.01416 0.00748 -0.00654 2.93510 D5 -0.00036 -0.00011 -0.00098 -0.00386 -0.00483 -0.00519 D6 1.79726 0.00007 0.00986 0.02042 0.03026 1.82752 D7 1.16461 0.00154 -0.02295 -0.01703 -0.03983 1.12478 D8 -1.77739 0.00014 -0.00977 -0.02838 -0.03812 -1.81551 D9 0.02023 0.00032 0.00106 -0.00409 -0.00303 0.01720 D10 1.09949 0.00194 -0.01433 -0.00878 -0.02327 1.07622 D11 3.03754 0.00011 -0.01514 -0.01972 -0.03463 3.00291 D12 -0.39699 0.00140 -0.03100 -0.01450 -0.04556 -0.44254 D13 -1.84866 0.00010 0.00126 -0.01274 -0.01159 -1.86025 D14 0.08939 -0.00173 0.00046 -0.02367 -0.02295 0.06644 D15 2.93804 -0.00044 -0.01541 -0.01845 -0.03387 2.90417 D16 -0.43314 0.00157 -0.00138 -0.00163 -0.00331 -0.43645 D17 1.50491 -0.00027 -0.00219 -0.01257 -0.01466 1.49025 D18 -1.92962 0.00102 -0.01805 -0.00735 -0.02559 -1.95521 D19 -1.06682 0.00056 0.00209 0.01435 0.01666 -1.05016 D20 1.02511 0.00172 0.00362 0.00947 0.01315 1.03826 D21 -3.12478 0.00021 0.00541 -0.00143 0.00374 -3.12104 D22 -1.08272 -0.00159 0.01592 0.00265 0.01870 -1.06403 D23 -3.05988 0.00049 0.01098 0.01735 0.02807 -3.03181 D24 0.42539 -0.00161 0.03313 0.00758 0.04111 0.46649 D25 1.84879 0.00014 0.00124 0.01598 0.01726 1.86605 D26 -0.12836 0.00222 -0.00370 0.03068 0.02663 -0.10173 D27 -2.92628 0.00013 0.01845 0.02091 0.03967 -2.88661 D28 1.02268 -0.00170 -0.00363 -0.00297 -0.00699 1.01569 D29 3.08979 -0.00115 -0.00645 0.01180 0.00546 3.09525 D30 0.91405 -0.00089 -0.01268 -0.00010 -0.01279 0.90126 D31 3.10666 -0.00089 -0.00858 -0.01788 -0.02644 3.08022 D32 3.11996 -0.00105 -0.00282 -0.00515 -0.00828 3.11168 D33 -0.97062 -0.00105 0.00128 -0.02293 -0.02192 -0.99254 D34 -1.23047 0.00001 -0.01451 0.00261 -0.01214 -1.24261 D35 0.96214 0.00001 -0.01042 -0.01517 -0.02578 0.93636 D36 0.02653 0.00043 0.00254 -0.00425 -0.00179 0.02475 D37 1.79304 0.00081 0.00983 -0.02102 -0.01105 1.78199 D38 -1.60421 0.00304 -0.00885 -0.01826 -0.02731 -1.63152 D39 -1.76424 -0.00049 -0.00731 0.01435 0.00688 -1.75736 D40 0.00227 -0.00011 -0.00002 -0.00242 -0.00239 -0.00013 D41 2.88820 0.00212 -0.01870 0.00033 -0.01865 2.86955 D42 1.63860 -0.00334 0.01291 0.01754 0.03061 1.66922 D43 -2.87808 -0.00296 0.02020 0.00077 0.02135 -2.85673 D44 0.00786 -0.00074 0.00151 0.00352 0.00509 0.01295 D45 -1.38519 0.00155 -0.00870 -0.01323 -0.02255 -1.40774 D46 1.99421 -0.00098 0.00876 -0.00795 0.00028 1.99449 D47 -0.96096 0.00009 0.00861 0.00766 0.01632 -0.94464 D48 3.13237 0.00055 -0.00050 0.00961 0.00949 -3.14132 D49 1.19115 -0.00030 0.01010 0.00307 0.01337 1.20452 D50 3.13534 0.00025 0.00537 0.02451 0.02985 -3.11799 D51 0.94549 0.00071 -0.00375 0.02645 0.02303 0.96852 D52 -0.99574 -0.00014 0.00685 0.01991 0.02691 -0.96883 D53 1.12780 -0.00001 0.01752 0.02663 0.04413 1.17193 D54 -1.06205 0.00045 0.00840 0.02857 0.03731 -1.02475 D55 -3.00328 -0.00040 0.01900 0.02203 0.04119 -2.96209 D56 1.40698 -0.00155 0.00690 0.00355 0.01133 1.41831 D57 -0.49974 0.00145 0.00260 0.00519 0.00837 -0.49138 D58 -1.96769 0.00037 -0.00907 0.00421 -0.00402 -1.97171 Item Value Threshold Converged? Maximum Force 0.008454 0.000450 NO RMS Force 0.001215 0.000300 NO Maximum Displacement 0.108994 0.001800 NO RMS Displacement 0.025323 0.001200 NO Predicted change in Energy=-8.824551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.038565 0.449907 0.337772 2 6 0 2.483617 0.441757 0.342471 3 6 0 3.189767 1.558461 0.049478 4 6 0 2.455331 1.865410 -2.001471 5 6 0 1.101859 1.849815 -2.009457 6 6 0 0.343261 1.574626 0.053699 7 1 0 0.550096 -0.522155 0.386081 8 1 0 2.962045 -0.534424 0.398926 9 1 0 4.268045 1.555635 -0.051345 10 1 0 3.032956 2.777752 -2.050965 11 1 0 0.502083 2.746356 -2.065652 12 1 0 -0.731532 1.578266 -0.079230 13 1 0 3.034591 0.970483 -2.205952 14 1 0 0.546221 0.937979 -2.209206 15 1 0 0.735425 2.576531 0.202156 16 1 0 2.808444 2.564360 0.206293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445083 0.000000 3 C 2.437145 1.353337 0.000000 4 C 3.079437 2.742563 2.200001 0.000000 5 C 2.733721 3.069764 2.946771 1.353585 0.000000 6 C 1.352456 2.438834 2.846555 2.961270 2.215359 7 H 1.088963 2.160910 3.377888 3.876956 3.416033 8 H 2.161580 1.088582 2.134043 3.431890 3.865902 9 H 3.435635 2.140094 1.082985 2.680463 3.734364 10 H 3.886196 3.389275 2.433746 1.080957 2.142877 11 H 3.367186 3.877721 3.620569 2.143681 1.080128 12 H 2.140170 3.436084 3.923461 3.732768 2.675974 13 H 3.275004 2.660373 2.335972 1.085471 2.132437 14 H 2.639643 3.242036 3.531995 2.132600 1.086314 15 H 2.152397 2.762812 2.661498 2.884397 2.356612 16 H 2.760556 2.151627 1.087120 2.342529 2.886616 6 7 8 9 10 6 C 0.000000 7 H 2.133014 0.000000 8 H 3.380134 2.412014 0.000000 9 H 3.926236 4.281553 2.505340 0.000000 10 H 3.620992 4.795119 4.120377 2.649055 0.000000 11 H 2.426897 4.086131 4.784254 4.433703 2.531111 12 H 1.082988 2.504167 4.281893 4.999707 4.415640 13 H 3.565708 3.888357 3.009219 2.550714 1.813903 14 H 2.359503 2.977838 3.847926 4.346244 3.097363 15 H 1.086115 3.109667 3.830744 3.685906 3.224235 16 H 2.660824 3.828711 3.108563 1.792857 2.278410 11 12 13 14 15 11 H 0.000000 12 H 2.613831 0.000000 13 H 3.096290 4.367611 0.000000 14 H 1.814603 2.565037 2.488585 0.000000 15 H 2.286098 1.796573 3.696558 2.921526 0.000000 16 H 3.242555 3.685829 2.900088 3.687466 2.073059 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 -1.267913 0.674572 -0.301282 2 6 0 -1.211894 -0.769423 -0.303931 3 6 0 -0.369503 -1.437661 0.517869 4 6 0 1.525868 -0.619355 -0.242361 5 6 0 1.464904 0.732717 -0.261790 6 6 0 -0.491459 1.406255 0.529919 7 1 0 -1.816697 1.137966 -1.119782 8 1 0 -1.726857 -1.272375 -1.120548 9 1 0 -0.235797 -2.511136 0.466570 10 1 0 2.049821 -1.173172 0.523948 11 1 0 1.934496 1.355023 0.485803 12 1 0 -0.422331 2.485090 0.465101 13 1 0 1.281742 -1.211288 -1.118868 14 1 0 1.157856 1.273988 -1.152198 15 1 0 -0.102317 1.032344 1.472471 16 1 0 -0.019940 -1.039071 1.466954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3255840 3.7875452 2.4188331 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 143.7105872994 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\ams1015\3rd Year Comp Labs\Exercise 1\Min_GS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999423 -0.000266 -0.001498 0.033926 Ang= -3.89 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) = 0.108855748649 A.U. after 14 cycles NFock= 13 Conv=0.20D-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 0.004265149 -0.002443628 -0.000541919 2 6 -0.004342647 -0.001847030 -0.001652630 3 6 0.010734512 0.002220680 0.024196552 4 6 -0.004374308 0.001062356 -0.019870968 5 6 0.004398257 0.000523734 -0.019290149 6 6 -0.010557981 0.001948168 0.020245818 7 1 -0.001081917 -0.000148414 0.001303970 8 1 0.001077442 -0.000191274 0.001298112 9 1 -0.000446277 -0.001619274 -0.002290633 10 1 -0.000465234 0.000686430 0.001416451 11 1 0.000352096 0.000931915 0.001254327 12 1 0.000423213 -0.001332373 -0.000779489 13 1 -0.000144611 0.000705222 -0.001301636 14 1 0.000371212 0.001244801 -0.001269501 15 1 0.001192508 -0.000819059 -0.001008520 16 1 -0.001401414 -0.000922255 -0.001709786 ------------------------------------------------------------------- Cartesian Forces: Max 0.024196552 RMS 0.006650695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014652226 RMS 0.002259258 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.14D-03 DEPred=-8.82D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 2.1929D+00 9.2224D-01 Trust test= 1.29D+00 RLast= 3.07D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00856 0.01316 0.02395 0.02913 0.03246 Eigenvalues --- 0.03316 0.03500 0.04005 0.04145 0.04898 Eigenvalues --- 0.05084 0.05608 0.05789 0.06904 0.07282 Eigenvalues --- 0.07594 0.08111 0.08658 0.09206 0.09361 Eigenvalues --- 0.09913 0.10796 0.11764 0.12102 0.13462 Eigenvalues --- 0.16880 0.31502 0.32836 0.33703 0.33724 Eigenvalues --- 0.36636 0.37229 0.37230 0.37230 0.37239 Eigenvalues --- 0.37349 0.39001 0.41465 0.44648 0.60627 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.41816120D-04 EMin= 8.55595399D-03 Quartic linear search produced a step of 0.46527. Iteration 1 RMS(Cart)= 0.01999743 RMS(Int)= 0.00031163 Iteration 2 RMS(Cart)= 0.00026863 RMS(Int)= 0.00016876 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016876 Iteration 1 RMS(Cart)= 0.00002751 RMS(Int)= 0.00001684 Iteration 2 RMS(Cart)= 0.00000882 RMS(Int)= 0.00001858 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00001988 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00002042 Iteration 5 RMS(Cart)= 0.00000049 RMS(Int)= 0.00002064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73081 0.00080 -0.00956 -0.00111 -0.01092 2.71989 R2 2.55577 0.00252 -0.00233 0.01002 0.00791 2.56368 R3 2.05784 0.00068 0.00045 0.00283 0.00328 2.06112 R4 4.98820 0.00580 0.07366 0.03241 0.10572 5.09393 R5 2.55744 0.00202 -0.00261 0.00997 0.00744 2.56487 R6 2.05712 0.00071 0.00040 0.00297 0.00337 2.06049 R7 5.02738 0.00273 0.06905 0.02185 0.09061 5.11799 R8 4.15740 0.01304 0.00000 0.00000 0.00000 4.15740 R9 2.04655 -0.00023 -0.00077 -0.00058 -0.00134 2.04520 R10 4.41435 0.00508 0.02086 0.02150 0.04218 4.45653 R11 2.05436 -0.00061 -0.00220 -0.00182 -0.00402 2.05033 R12 2.55791 -0.00016 -0.00045 0.00547 0.00526 2.56316 R13 2.04271 0.00027 -0.00141 0.00126 -0.00015 2.04257 R14 2.05124 -0.00189 -0.00027 -0.00230 -0.00237 2.04888 R15 4.18642 0.01465 0.00000 0.00000 0.00000 4.18642 R16 2.04115 0.00051 -0.00120 0.00217 0.00098 2.04212 R17 2.05284 -0.00104 -0.00169 -0.00347 -0.00507 2.04776 R18 2.04655 -0.00033 -0.00100 -0.00094 -0.00194 2.04461 R19 2.05246 -0.00046 -0.00234 -0.00127 -0.00360 2.04886 A1 2.11702 0.00123 -0.00188 0.00219 -0.00007 2.11695 A2 2.03016 0.00024 0.00222 0.00866 0.01089 2.04104 A3 1.76267 -0.00058 0.00121 0.00113 0.00222 1.76489 A4 2.11887 -0.00121 -0.00127 -0.00887 -0.00981 2.10907 A5 1.10143 0.00190 -0.01859 -0.00746 -0.02606 1.07537 A6 1.69531 -0.00023 0.01222 0.01293 0.02492 1.72023 A7 2.11346 0.00157 -0.00163 0.00389 0.00204 2.11550 A8 2.03165 0.00042 0.00154 0.00755 0.00910 2.04075 A9 1.77508 -0.00004 0.00043 -0.00025 0.00022 1.77530 A10 2.11982 -0.00178 -0.00006 -0.00860 -0.00856 2.11126 A11 1.70810 -0.00020 0.01336 0.00969 0.02291 1.73101 A12 1.71405 -0.00205 0.01726 -0.00368 0.01372 1.72777 A13 2.13829 0.00062 -0.00041 -0.00532 -0.00569 2.13260 A14 2.15226 -0.00091 0.00064 -0.00144 -0.00091 2.15135 A15 1.81930 -0.00039 -0.01362 -0.01318 -0.02686 1.79244 A16 1.45884 0.00018 -0.00072 -0.01157 -0.01232 1.44653 A17 1.54639 0.00006 -0.01677 -0.01691 -0.03370 1.51269 A18 1.94452 0.00107 -0.00180 0.01649 0.01440 1.95892 A19 1.92717 -0.00102 -0.00401 -0.01403 -0.01828 1.90889 A20 1.91527 0.00049 -0.00118 0.00309 0.00179 1.91706 A21 1.55285 0.00027 -0.00026 -0.01644 -0.01687 1.53598 A22 2.14572 -0.00014 -0.00548 -0.00889 -0.01442 2.13131 A23 2.12116 0.00072 0.00605 0.00245 0.00832 2.12948 A24 1.98457 0.00000 -0.00289 0.00755 0.00470 1.98927 A25 1.91594 -0.00047 -0.00374 0.00139 -0.00266 1.91328 A26 2.14836 -0.00015 -0.00545 -0.00851 -0.01403 2.13433 A27 2.12023 -0.00005 0.00965 0.00374 0.01344 2.13366 A28 1.53220 0.00054 0.00091 -0.01128 -0.01035 1.52185 A29 1.46241 -0.00138 0.00832 0.00561 0.01400 1.47642 A30 1.98573 0.00056 -0.00563 0.00634 0.00066 1.98639 A31 1.69398 -0.00233 0.01917 0.00124 0.02062 1.71460 A32 2.13980 0.00006 0.00061 -0.00581 -0.00487 2.13493 A33 2.15651 -0.00039 -0.00006 -0.00292 -0.00309 2.15342 A34 1.79785 0.00034 -0.01562 -0.00512 -0.02086 1.77699 A35 1.45963 0.00108 -0.00187 -0.01242 -0.01436 1.44528 A36 1.95198 0.00066 -0.00167 0.01338 0.01141 1.96339 A37 1.44333 0.00326 -0.01502 -0.01058 -0.02548 1.41785 A38 1.45290 0.00226 -0.01458 -0.01031 -0.02479 1.42811 D1 -0.01130 -0.00036 0.00247 0.00338 0.00581 -0.00549 D2 -2.95159 -0.00133 0.00327 -0.01110 -0.00791 -2.95950 D3 -1.11888 -0.00145 0.01959 0.00272 0.02239 -1.09649 D4 2.93510 0.00094 -0.00304 0.01356 0.01053 2.94562 D5 -0.00519 -0.00003 -0.00225 -0.00092 -0.00320 -0.00839 D6 1.82752 -0.00014 0.01408 0.01290 0.02711 1.85463 D7 1.12478 0.00145 -0.01853 -0.00486 -0.02346 1.10132 D8 -1.81551 0.00048 -0.01773 -0.01933 -0.03718 -1.85269 D9 0.01720 0.00036 -0.00141 -0.00552 -0.00687 0.01033 D10 1.07622 0.00121 -0.01083 -0.00594 -0.01685 1.05937 D11 3.00291 -0.00004 -0.01611 -0.01355 -0.02962 2.97329 D12 -0.44254 0.00147 -0.02120 0.00845 -0.01277 -0.45532 D13 -1.86025 -0.00035 -0.00539 -0.01867 -0.02410 -1.88436 D14 0.06644 -0.00159 -0.01068 -0.02628 -0.03688 0.02956 D15 2.90417 -0.00008 -0.01576 -0.00428 -0.02003 2.88414 D16 -0.43645 0.00140 -0.00154 -0.00145 -0.00301 -0.43945 D17 1.49025 0.00015 -0.00682 -0.00905 -0.01578 1.47446 D18 -1.95521 0.00167 -0.01191 0.01295 0.00107 -1.95415 D19 -1.05016 0.00021 0.00775 0.00752 0.01546 -1.03471 D20 1.03826 0.00174 0.00612 0.00994 0.01620 1.05446 D21 -3.12104 0.00017 0.00174 -0.00558 -0.00411 -3.12515 D22 -1.06403 -0.00075 0.00870 0.00055 0.00933 -1.05470 D23 -3.03181 0.00101 0.01306 0.02216 0.03523 -2.99658 D24 0.46649 -0.00198 0.01913 -0.01594 0.00333 0.46982 D25 1.86605 0.00055 0.00803 0.01772 0.02570 1.89175 D26 -0.10173 0.00231 0.01239 0.03933 0.05160 -0.05013 D27 -2.88661 -0.00068 0.01846 0.00123 0.01970 -2.86691 D28 1.01569 -0.00138 -0.00325 0.00456 0.00100 1.01669 D29 3.09525 -0.00101 0.00254 0.01552 0.01814 3.11339 D30 0.90126 -0.00076 -0.00595 0.00274 -0.00315 0.89811 D31 3.08022 -0.00069 -0.01230 -0.01320 -0.02543 3.05479 D32 3.11168 -0.00109 -0.00385 -0.00950 -0.01353 3.09815 D33 -0.99254 -0.00102 -0.01020 -0.02544 -0.03581 -1.02835 D34 -1.24261 0.00006 -0.00565 0.00519 -0.00035 -1.24295 D35 0.93636 0.00013 -0.01200 -0.01074 -0.02263 0.91373 D36 0.02475 0.00032 -0.00083 -0.00743 -0.00835 0.01640 D37 1.78199 0.00060 -0.00514 -0.02512 -0.03020 1.75178 D38 -1.63152 0.00236 -0.01271 -0.01685 -0.02973 -1.66125 D39 -1.75736 -0.00031 0.00320 0.01606 0.01917 -1.73819 D40 -0.00013 -0.00003 -0.00111 -0.00162 -0.00268 -0.00281 D41 2.86955 0.00173 -0.00868 0.00664 -0.00221 2.86734 D42 1.66922 -0.00284 0.01424 0.00998 0.02442 1.69363 D43 -2.85673 -0.00256 0.00993 -0.00770 0.00256 -2.85417 D44 0.01295 -0.00080 0.00237 0.00056 0.00303 0.01598 D45 -1.40774 0.00138 -0.01049 -0.00931 -0.02023 -1.42797 D46 1.99449 -0.00090 0.00013 -0.01242 -0.01238 1.98211 D47 -0.94464 0.00007 0.00759 0.01025 0.01791 -0.92673 D48 -3.14132 0.00076 0.00442 0.01767 0.02231 -3.11901 D49 1.20452 -0.00013 0.00622 0.00631 0.01247 1.21699 D50 -3.11799 0.00011 0.01389 0.02379 0.03771 -3.08028 D51 0.96852 0.00080 0.01071 0.03121 0.04211 1.01062 D52 -0.96883 -0.00009 0.01252 0.01985 0.03227 -0.93656 D53 1.17193 -0.00052 0.02053 0.01636 0.03700 1.20893 D54 -1.02475 0.00018 0.01736 0.02377 0.04139 -0.98335 D55 -2.96209 -0.00071 0.01916 0.01241 0.03155 -2.93054 D56 1.41831 -0.00121 0.00527 0.00256 0.00850 1.42681 D57 -0.49138 0.00020 0.00389 -0.00288 0.00139 -0.48998 D58 -1.97171 0.00031 -0.00187 0.00796 0.00656 -1.96514 Item Value Threshold Converged? Maximum Force 0.002480 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.082513 0.001800 NO RMS Displacement 0.020017 0.001200 NO Predicted change in Energy=-4.374464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042471 0.444633 0.355242 2 6 0 2.481761 0.439338 0.358673 3 6 0 3.189903 1.554663 0.047591 4 6 0 2.457002 1.866544 -2.003163 5 6 0 1.100713 1.856757 -2.013770 6 6 0 0.342675 1.565336 0.047361 7 1 0 0.544527 -0.522983 0.428687 8 1 0 2.971763 -0.531102 0.442590 9 1 0 4.264057 1.537672 -0.083638 10 1 0 3.025197 2.785746 -2.026066 11 1 0 0.517095 2.765781 -2.043057 12 1 0 -0.727749 1.554053 -0.109817 13 1 0 3.039944 0.982332 -2.235280 14 1 0 0.530656 0.963382 -2.239974 15 1 0 0.731007 2.568065 0.186067 16 1 0 2.809753 2.560542 0.192152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439304 0.000000 3 C 2.436858 1.357272 0.000000 4 C 3.095933 2.759674 2.200001 0.000000 5 C 2.758570 3.089476 2.950456 1.356366 0.000000 6 C 1.356643 2.437309 2.847248 2.960702 2.215358 7 H 1.090699 2.164218 3.385241 3.909130 3.455156 8 H 2.163760 1.090366 2.134016 3.463437 3.903384 9 H 3.430155 2.139756 1.082274 2.656723 3.719405 10 H 3.883637 3.389385 2.417178 1.080879 2.137009 11 H 3.378696 3.878216 3.602988 2.138565 1.080644 12 H 2.140274 3.429727 3.920813 3.718205 2.657054 13 H 3.315090 2.708321 2.358294 1.084219 2.138762 14 H 2.695589 3.291565 3.557269 2.140699 1.083630 15 H 2.152811 2.761596 2.663143 2.874703 2.341351 16 H 2.761694 2.152862 1.084990 2.329264 2.877885 6 7 8 9 10 6 C 0.000000 7 H 2.132424 0.000000 8 H 3.385759 2.427289 0.000000 9 H 3.923667 4.282952 2.495349 0.000000 10 H 3.603390 4.809077 4.135045 2.620207 0.000000 11 H 2.416886 4.114151 4.803465 4.403101 2.508239 12 H 1.081961 2.494544 4.282454 4.991901 4.390179 13 H 3.581285 3.948392 3.076706 2.537009 1.815569 14 H 2.372675 3.054705 3.922835 4.349468 3.096692 15 H 1.084208 3.106158 3.832966 3.690107 3.194405 16 H 2.664183 3.833448 3.105999 1.799256 2.240005 11 12 13 14 15 11 H 0.000000 12 H 2.599103 0.000000 13 H 3.095546 4.363481 0.000000 14 H 1.813175 2.543628 2.509364 0.000000 15 H 2.248076 1.801038 3.702521 2.915617 0.000000 16 H 3.208514 3.690274 2.904507 3.696003 2.078768 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 -1.274811 0.687223 -0.293302 2 6 0 -1.235307 -0.751537 -0.295686 3 6 0 -0.384791 -1.433081 0.513206 4 6 0 1.521680 -0.640267 -0.246281 5 6 0 1.483419 0.715485 -0.260517 6 6 0 -0.468508 1.412924 0.521384 7 1 0 -1.839202 1.167444 -1.093598 8 1 0 -1.779193 -1.259103 -1.092845 9 1 0 -0.246176 -2.503442 0.433014 10 1 0 2.020296 -1.192842 0.537520 11 1 0 1.946337 1.314165 0.510898 12 1 0 -0.371834 2.486878 0.432403 13 1 0 1.297189 -1.230828 -1.127402 14 1 0 1.213069 1.277049 -1.146976 15 1 0 -0.073364 1.037105 1.458469 16 1 0 -0.017223 -1.040903 1.455699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3440528 3.7560539 2.4007533 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 143.5902955862 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\ams1015\3rd Year Comp Labs\Exercise 1\Min_GS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000173 -0.001401 0.006554 Ang= -0.77 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) = 0.108299314467 A.U. after 14 cycles NFock= 13 Conv=0.25D-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 -0.000974030 0.000199895 -0.001520634 2 6 0.000742856 0.000432174 -0.001414203 3 6 0.008303776 -0.001806077 0.021441382 4 6 -0.007428041 0.001278202 -0.019236905 5 6 0.007188265 0.001628113 -0.017791680 6 6 -0.008054292 -0.001903069 0.018784642 7 1 0.000058736 0.000238015 0.000776825 8 1 0.000084168 0.000232833 0.000518423 9 1 -0.000109070 -0.000965561 -0.000788727 10 1 0.000373251 0.000627797 0.000836620 11 1 -0.000209646 0.000767393 0.000756712 12 1 -0.000070165 -0.000839939 0.000267001 13 1 -0.000491720 0.000297138 -0.000458537 14 1 0.000731126 0.000143333 -0.000795185 15 1 0.001025083 -0.000086104 -0.000471659 16 1 -0.001170298 -0.000244143 -0.000904075 ------------------------------------------------------------------- Cartesian Forces: Max 0.021441382 RMS 0.006069240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014564873 RMS 0.002184854 Search for a local minimum. Step number 6 out of a maximum of 100 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 4 5 6 DE= -5.56D-04 DEPred=-4.37D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 2.1929D+00 7.2860D-01 Trust test= 1.27D+00 RLast= 2.43D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00769 0.01337 0.02397 0.02888 0.03047 Eigenvalues --- 0.03247 0.03535 0.03936 0.04054 0.04658 Eigenvalues --- 0.04984 0.05588 0.05885 0.06873 0.07228 Eigenvalues --- 0.07318 0.08092 0.08582 0.09107 0.09438 Eigenvalues --- 0.09907 0.10788 0.11895 0.12600 0.13537 Eigenvalues --- 0.16908 0.31546 0.32712 0.33722 0.33802 Eigenvalues --- 0.36932 0.37230 0.37230 0.37230 0.37238 Eigenvalues --- 0.37584 0.38907 0.42345 0.45478 0.60668 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.96467041D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37265 -0.37265 Iteration 1 RMS(Cart)= 0.00869010 RMS(Int)= 0.00008265 Iteration 2 RMS(Cart)= 0.00006236 RMS(Int)= 0.00005401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005401 Iteration 1 RMS(Cart)= 0.00000936 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000703 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000762 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71989 0.00243 -0.00407 0.00189 -0.00224 2.71765 R2 2.56368 -0.00045 0.00295 -0.00277 0.00021 2.56389 R3 2.06112 -0.00019 0.00122 -0.00115 0.00008 2.06120 R4 5.09393 0.00457 0.03940 -0.00379 0.03552 5.12945 R5 2.56487 -0.00098 0.00277 -0.00305 -0.00029 2.56459 R6 2.06049 -0.00013 0.00126 -0.00097 0.00029 2.06078 R7 5.11799 0.00162 0.03377 -0.00844 0.02528 5.14327 R8 4.15740 0.01298 0.00000 0.00000 0.00000 4.15740 R9 2.04520 0.00000 -0.00050 -0.00005 -0.00055 2.04465 R10 4.45653 0.00501 0.01572 0.00923 0.02483 4.48136 R11 2.05033 0.00006 -0.00150 0.00033 -0.00117 2.04916 R12 2.56316 -0.00213 0.00196 -0.00218 -0.00016 2.56300 R13 2.04257 0.00071 -0.00005 0.00196 0.00191 2.04447 R14 2.04888 -0.00193 -0.00088 -0.00110 -0.00189 2.04698 R15 4.18642 0.01456 0.00000 0.00000 0.00000 4.18642 R16 2.04212 0.00074 0.00036 0.00186 0.00223 2.04435 R17 2.04776 -0.00055 -0.00189 -0.00037 -0.00221 2.04555 R18 2.04461 0.00004 -0.00072 0.00015 -0.00057 2.04404 R19 2.04886 0.00023 -0.00134 0.00078 -0.00057 2.04829 A1 2.11695 0.00131 -0.00003 0.00090 0.00078 2.11773 A2 2.04104 -0.00041 0.00406 -0.00029 0.00373 2.04478 A3 1.76489 -0.00089 0.00083 -0.00091 -0.00013 1.76475 A4 2.10907 -0.00068 -0.00366 0.00085 -0.00274 2.10633 A5 1.07537 0.00244 -0.00971 0.00358 -0.00612 1.06925 A6 1.72023 -0.00027 0.00929 0.00481 0.01402 1.73425 A7 2.11550 0.00152 0.00076 0.00115 0.00190 2.11740 A8 2.04075 -0.00002 0.00339 0.00003 0.00339 2.04414 A9 1.77530 -0.00044 0.00008 -0.00192 -0.00182 1.77347 A10 2.11126 -0.00135 -0.00319 -0.00003 -0.00328 2.10798 A11 1.73101 -0.00021 0.00854 0.00135 0.00988 1.74090 A12 1.72777 -0.00181 0.00511 -0.00514 -0.00002 1.72775 A13 2.13260 0.00051 -0.00212 -0.00219 -0.00443 2.12817 A14 2.15135 -0.00083 -0.00034 -0.00273 -0.00311 2.14824 A15 1.79244 0.00018 -0.01001 -0.00155 -0.01160 1.78085 A16 1.44653 0.00036 -0.00459 -0.00461 -0.00920 1.43733 A17 1.51269 0.00069 -0.01256 -0.00051 -0.01308 1.49961 A18 1.95892 0.00073 0.00537 0.00859 0.01376 1.97269 A19 1.90889 -0.00079 -0.00681 -0.00467 -0.01153 1.89736 A20 1.91706 0.00047 0.00067 0.00028 0.00092 1.91798 A21 1.53598 0.00049 -0.00629 -0.00845 -0.01486 1.52111 A22 2.13131 0.00016 -0.00537 0.00079 -0.00462 2.12668 A23 2.12948 0.00060 0.00310 -0.00229 0.00072 2.13020 A24 1.98927 -0.00023 0.00175 0.00249 0.00435 1.99363 A25 1.91328 -0.00029 -0.00099 0.00119 0.00011 1.91339 A26 2.13433 0.00013 -0.00523 0.00059 -0.00468 2.12965 A27 2.13366 -0.00031 0.00501 -0.00455 0.00045 2.13411 A28 1.52185 0.00066 -0.00386 -0.00562 -0.00952 1.51233 A29 1.47642 -0.00136 0.00522 0.00312 0.00835 1.48477 A30 1.98639 0.00045 0.00025 0.00453 0.00480 1.99119 A31 1.71460 -0.00224 0.00769 -0.00370 0.00401 1.71861 A32 2.13493 -0.00002 -0.00181 -0.00265 -0.00441 2.13052 A33 2.15342 -0.00027 -0.00115 -0.00320 -0.00434 2.14908 A34 1.77699 0.00077 -0.00777 0.00639 -0.00139 1.77560 A35 1.44528 0.00117 -0.00535 -0.00465 -0.00999 1.43529 A36 1.96339 0.00044 0.00425 0.00654 0.01068 1.97407 A37 1.41785 0.00305 -0.00950 -0.00211 -0.01160 1.40625 A38 1.42811 0.00193 -0.00924 -0.00284 -0.01205 1.41606 D1 -0.00549 -0.00048 0.00216 0.00002 0.00217 -0.00333 D2 -2.95950 -0.00125 -0.00295 -0.00683 -0.00983 -2.96933 D3 -1.09649 -0.00176 0.00834 -0.00636 0.00203 -1.09445 D4 2.94562 0.00078 0.00392 0.00864 0.01258 2.95820 D5 -0.00839 0.00001 -0.00119 0.00179 0.00058 -0.00781 D6 1.85463 -0.00050 0.01010 0.00226 0.01245 1.86707 D7 1.10132 0.00175 -0.00874 0.00362 -0.00516 1.09616 D8 -1.85269 0.00099 -0.01385 -0.00323 -0.01716 -1.86985 D9 0.01033 0.00047 -0.00256 -0.00276 -0.00530 0.00503 D10 1.05937 0.00099 -0.00628 0.00120 -0.00509 1.05428 D11 2.97329 0.00033 -0.01104 0.00546 -0.00561 2.96768 D12 -0.45532 0.00108 -0.00476 0.00956 0.00477 -0.45055 D13 -1.88436 -0.00036 -0.00898 -0.00762 -0.01658 -1.90094 D14 0.02956 -0.00102 -0.01374 -0.00337 -0.01710 0.01246 D15 2.88414 -0.00027 -0.00747 0.00073 -0.00672 2.87741 D16 -0.43945 0.00134 -0.00112 0.00059 -0.00048 -0.43993 D17 1.47446 0.00068 -0.00588 0.00485 -0.00099 1.47347 D18 -1.95415 0.00143 0.00040 0.00895 0.00938 -1.94477 D19 -1.03471 -0.00010 0.00576 -0.00143 0.00439 -1.03031 D20 1.05446 0.00165 0.00604 -0.00024 0.00587 1.06033 D21 -3.12515 0.00067 -0.00153 -0.00237 -0.00399 -3.12914 D22 -1.05470 -0.00046 0.00348 -0.00290 0.00060 -1.05410 D23 -2.99658 0.00043 0.01313 0.00374 0.01690 -2.97968 D24 0.46982 -0.00131 0.00124 -0.01213 -0.01085 0.45897 D25 1.89175 0.00049 0.00958 0.00424 0.01377 1.90552 D26 -0.05013 0.00138 0.01923 0.01088 0.03007 -0.02006 D27 -2.86691 -0.00036 0.00734 -0.00499 0.00232 -2.86460 D28 1.01669 -0.00119 0.00037 0.00615 0.00643 1.02312 D29 3.11339 -0.00142 0.00676 0.00605 0.01280 3.12619 D30 0.89811 -0.00087 -0.00117 0.00516 0.00401 0.90211 D31 3.05479 -0.00040 -0.00948 0.00261 -0.00682 3.04797 D32 3.09815 -0.00096 -0.00504 0.00019 -0.00490 3.09326 D33 -1.02835 -0.00049 -0.01334 -0.00236 -0.01573 -1.04408 D34 -1.24295 -0.00015 -0.00013 0.00819 0.00812 -1.23483 D35 0.91373 0.00032 -0.00843 0.00564 -0.00271 0.91102 D36 0.01640 0.00034 -0.00311 -0.00469 -0.00784 0.00856 D37 1.75178 0.00104 -0.01125 -0.01074 -0.02199 1.72979 D38 -1.66125 0.00238 -0.01108 -0.00748 -0.01862 -1.67987 D39 -1.73819 -0.00070 0.00714 0.00550 0.01262 -1.72557 D40 -0.00281 0.00000 -0.00100 -0.00054 -0.00153 -0.00434 D41 2.86734 0.00134 -0.00082 0.00272 0.00184 2.86918 D42 1.69363 -0.00292 0.00910 0.00085 0.01002 1.70365 D43 -2.85417 -0.00222 0.00095 -0.00519 -0.00414 -2.85831 D44 0.01598 -0.00088 0.00113 -0.00193 -0.00076 0.01522 D45 -1.42797 0.00090 -0.00754 -0.00345 -0.01108 -1.43905 D46 1.98211 -0.00121 -0.00461 -0.00757 -0.01215 1.96996 D47 -0.92673 0.00021 0.00668 0.00311 0.00981 -0.91692 D48 -3.11901 0.00078 0.00831 0.00519 0.01355 -3.10546 D49 1.21699 0.00017 0.00465 -0.00035 0.00426 1.22125 D50 -3.08028 -0.00014 0.01405 0.00449 0.01854 -3.06174 D51 1.01062 0.00043 0.01569 0.00657 0.02228 1.03291 D52 -0.93656 -0.00019 0.01202 0.00103 0.01299 -0.92357 D53 1.20893 -0.00065 0.01379 -0.00049 0.01335 1.22228 D54 -0.98335 -0.00008 0.01543 0.00159 0.01710 -0.96626 D55 -2.93054 -0.00069 0.01176 -0.00394 0.00780 -2.92274 D56 1.42681 -0.00058 0.00317 0.00260 0.00590 1.43271 D57 -0.48998 0.00068 0.00052 -0.00023 0.00037 -0.48961 D58 -1.96514 0.00063 0.00245 0.00518 0.00771 -1.95743 Item Value Threshold Converged? Maximum Force 0.000804 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.030350 0.001800 NO RMS Displacement 0.008700 0.001200 NO Predicted change in Energy=-1.077497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043467 0.444012 0.357328 2 6 0 2.481580 0.441169 0.361086 3 6 0 3.190022 1.555621 0.048225 4 6 0 2.457673 1.864004 -2.003255 5 6 0 1.101444 1.859795 -2.014616 6 6 0 0.340884 1.561771 0.044641 7 1 0 0.543479 -0.521435 0.444701 8 1 0 2.976546 -0.525646 0.458613 9 1 0 4.262015 1.530546 -0.096295 10 1 0 3.025806 2.784690 -2.010052 11 1 0 0.525087 2.775216 -2.026997 12 1 0 -0.728501 1.541595 -0.116583 13 1 0 3.037321 0.982197 -2.247764 14 1 0 0.528154 0.973519 -2.254562 15 1 0 0.732305 2.563872 0.176707 16 1 0 2.803492 2.559834 0.182418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438120 0.000000 3 C 2.436989 1.357121 0.000000 4 C 3.096564 2.759554 2.200001 0.000000 5 C 2.762956 3.092125 2.951270 1.356283 0.000000 6 C 1.356754 2.436897 2.849147 2.960746 2.215358 7 H 1.090738 2.165602 3.387557 3.917518 3.468404 8 H 2.165014 1.090519 2.132056 3.469935 3.914486 9 H 3.427153 2.136794 1.081981 2.646382 3.711815 10 H 3.874652 3.377954 2.402932 1.081889 2.135092 11 H 3.374646 3.870218 3.591078 2.136764 1.081821 12 H 2.137557 3.426912 3.922013 3.716879 2.655651 13 H 3.324395 2.721701 2.371434 1.083217 2.138260 14 H 2.714387 3.307701 3.567522 2.139898 1.082461 15 H 2.150174 2.756778 2.659596 2.866870 2.331070 16 H 2.757713 2.150417 1.084370 2.319685 2.866004 6 7 8 9 10 6 C 0.000000 7 H 2.130925 0.000000 8 H 3.387535 2.433110 0.000000 9 H 3.923787 4.281450 2.487625 0.000000 10 H 3.595289 4.808141 4.129777 2.600684 0.000000 11 H 2.407916 4.120381 4.804539 4.386507 2.500795 12 H 1.081659 2.487783 4.281554 4.990570 4.384670 13 H 3.586335 3.966046 3.098671 2.535622 1.818137 14 H 2.380639 3.085635 3.950118 4.348576 3.094898 15 H 1.083909 3.102675 3.828995 3.687973 3.176606 16 H 2.660742 3.830231 3.102647 1.806767 2.215154 11 12 13 14 15 11 H 0.000000 12 H 2.596726 0.000000 13 H 3.094346 4.363058 0.000000 14 H 1.816014 2.544179 2.509191 0.000000 15 H 2.223492 1.806938 3.700386 2.912382 0.000000 16 H 3.181043 3.687979 2.906785 3.692212 2.071198 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 -1.277332 0.685213 -0.292442 2 6 0 -1.235643 -0.752303 -0.293133 3 6 0 -0.383371 -1.433688 0.513789 4 6 0 1.521248 -0.639459 -0.248860 5 6 0 1.485235 0.716314 -0.258092 6 6 0 -0.469043 1.414168 0.517541 7 1 0 -1.853209 1.166949 -1.083647 8 1 0 -1.788907 -1.265309 -1.080506 9 1 0 -0.236444 -2.501491 0.419491 10 1 0 2.007213 -1.192277 0.544056 11 1 0 1.936487 1.307463 0.527561 12 1 0 -0.374257 2.487175 0.419273 13 1 0 1.309049 -1.226182 -1.134348 14 1 0 1.229678 1.281731 -1.145061 15 1 0 -0.067994 1.035404 1.450577 16 1 0 -0.008181 -1.034930 1.449782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3486957 3.7546065 2.3983585 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 143.6047564653 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\ams1015\3rd Year Comp Labs\Exercise 1\Min_GS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 -0.000133 -0.000358 Ang= 0.04 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) = 0.108160680110 A.U. after 13 cycles NFock= 12 Conv=0.55D-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 -0.001907665 0.000086154 -0.000839453 2 6 0.001639879 -0.000006327 -0.000353238 3 6 0.007689387 -0.002595419 0.019709220 4 6 -0.007593927 0.002260596 -0.019385442 5 6 0.007333539 0.002517145 -0.017722153 6 6 -0.007497980 -0.002602848 0.018274218 7 1 0.000393937 0.000019612 0.000376171 8 1 -0.000267232 0.000009050 0.000099639 9 1 0.000109300 -0.000195446 0.000064665 10 1 0.000491532 0.000163314 0.000346364 11 1 -0.000275733 0.000181680 0.000345220 12 1 -0.000202257 -0.000207568 0.000506979 13 1 -0.000193085 0.000057257 -0.000225776 14 1 0.000331363 -0.000149281 -0.000624518 15 1 0.000419241 0.000271236 -0.000237712 16 1 -0.000470299 0.000190845 -0.000334182 ------------------------------------------------------------------- Cartesian Forces: Max 0.019709220 RMS 0.005905271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014921865 RMS 0.002231913 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.39D-04 DEPred=-1.08D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.1929D+00 3.2585D-01 Trust test= 1.29D+00 RLast= 1.09D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00770 0.01356 0.02370 0.02646 0.02887 Eigenvalues --- 0.03230 0.03543 0.03712 0.04045 0.04510 Eigenvalues --- 0.04977 0.05609 0.05886 0.06854 0.07168 Eigenvalues --- 0.07357 0.08044 0.08567 0.09002 0.09463 Eigenvalues --- 0.09996 0.10757 0.11920 0.12916 0.13508 Eigenvalues --- 0.16898 0.31602 0.32610 0.33722 0.33815 Eigenvalues --- 0.37066 0.37229 0.37230 0.37233 0.37260 Eigenvalues --- 0.37328 0.38901 0.42377 0.45606 0.60953 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.34106952D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68821 -0.88598 0.19777 Iteration 1 RMS(Cart)= 0.00402905 RMS(Int)= 0.00003457 Iteration 2 RMS(Cart)= 0.00001596 RMS(Int)= 0.00003068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003068 Iteration 1 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71765 0.00308 0.00062 0.00253 0.00319 2.72084 R2 2.56389 0.00001 -0.00142 0.00112 -0.00032 2.56357 R3 2.06120 -0.00017 -0.00060 -0.00001 -0.00061 2.06059 R4 5.12945 0.00453 0.00354 0.00446 0.00803 5.13748 R5 2.56459 -0.00038 -0.00167 0.00171 0.00005 2.56463 R6 2.06078 -0.00012 -0.00047 0.00011 -0.00035 2.06043 R7 5.14327 0.00166 -0.00052 0.00275 0.00226 5.14553 R8 4.15740 0.01336 0.00000 0.00000 0.00000 4.15740 R9 2.04465 0.00010 -0.00011 0.00018 0.00006 2.04471 R10 4.48136 0.00501 0.00875 0.00395 0.01274 4.49410 R11 2.04916 0.00030 -0.00001 0.00063 0.00062 2.04978 R12 2.56300 -0.00168 -0.00115 0.00082 -0.00037 2.56263 R13 2.04447 0.00039 0.00134 0.00021 0.00156 2.04603 R14 2.04698 -0.00170 -0.00084 0.00014 -0.00072 2.04626 R15 4.18642 0.01492 0.00000 0.00000 0.00000 4.18642 R16 2.04435 0.00030 0.00134 -0.00012 0.00122 2.04557 R17 2.04555 -0.00025 -0.00052 0.00038 -0.00015 2.04540 R18 2.04404 0.00013 -0.00001 0.00012 0.00011 2.04415 R19 2.04829 0.00037 0.00032 0.00066 0.00099 2.04928 A1 2.11773 0.00139 0.00055 0.00084 0.00142 2.11915 A2 2.04478 -0.00068 0.00042 -0.00230 -0.00189 2.04288 A3 1.76475 -0.00086 -0.00053 -0.00051 -0.00103 1.76372 A4 2.10633 -0.00051 0.00006 0.00178 0.00176 2.10809 A5 1.06925 0.00249 0.00094 0.00019 0.00113 1.07038 A6 1.73425 -0.00035 0.00472 0.00292 0.00769 1.74193 A7 2.11740 0.00151 0.00090 0.00063 0.00155 2.11895 A8 2.04414 -0.00024 0.00053 -0.00210 -0.00157 2.04257 A9 1.77347 -0.00044 -0.00130 -0.00060 -0.00191 1.77156 A10 2.10798 -0.00115 -0.00056 0.00151 0.00091 2.10889 A11 1.74090 -0.00023 0.00227 0.00100 0.00329 1.74419 A12 1.72775 -0.00188 -0.00273 -0.00090 -0.00365 1.72410 A13 2.12817 0.00065 -0.00192 0.00044 -0.00151 2.12666 A14 2.14824 -0.00060 -0.00196 -0.00002 -0.00204 2.14620 A15 1.78085 0.00049 -0.00267 0.00099 -0.00169 1.77915 A16 1.43733 0.00066 -0.00390 -0.00114 -0.00504 1.43228 A17 1.49961 0.00105 -0.00234 0.00128 -0.00109 1.49852 A18 1.97269 0.00017 0.00662 -0.00013 0.00651 1.97920 A19 1.89736 -0.00044 -0.00432 -0.00145 -0.00579 1.89157 A20 1.91798 0.00054 0.00028 0.00022 0.00049 1.91847 A21 1.52111 0.00066 -0.00689 -0.00324 -0.01010 1.51102 A22 2.12668 0.00032 -0.00033 0.00189 0.00155 2.12823 A23 2.13020 0.00060 -0.00115 -0.00028 -0.00142 2.12878 A24 1.99363 -0.00041 0.00206 -0.00145 0.00062 1.99424 A25 1.91339 -0.00019 0.00060 0.00142 0.00206 1.91544 A26 2.12965 0.00028 -0.00045 0.00138 0.00096 2.13061 A27 2.13411 -0.00030 -0.00235 -0.00130 -0.00367 2.13044 A28 1.51233 0.00076 -0.00450 -0.00267 -0.00716 1.50517 A29 1.48477 -0.00153 0.00298 0.00223 0.00523 1.49000 A30 1.99119 0.00028 0.00318 -0.00038 0.00281 1.99400 A31 1.71861 -0.00235 -0.00132 -0.00079 -0.00213 1.71648 A32 2.13052 0.00011 -0.00207 0.00007 -0.00204 2.12848 A33 2.14908 -0.00003 -0.00238 0.00016 -0.00225 2.14682 A34 1.77560 0.00084 0.00317 0.00393 0.00710 1.78270 A35 1.43529 0.00136 -0.00403 -0.00236 -0.00642 1.42887 A36 1.97407 0.00003 0.00509 -0.00043 0.00474 1.97880 A37 1.40625 0.00327 -0.00295 -0.00167 -0.00465 1.40160 A38 1.41606 0.00209 -0.00339 -0.00257 -0.00599 1.41007 D1 -0.00333 -0.00050 0.00034 -0.00022 0.00013 -0.00319 D2 -2.96933 -0.00113 -0.00520 -0.00056 -0.00573 -2.97506 D3 -1.09445 -0.00176 -0.00303 -0.00053 -0.00356 -1.09802 D4 2.95820 0.00063 0.00657 0.00194 0.00850 2.96670 D5 -0.00781 0.00000 0.00103 0.00161 0.00264 -0.00517 D6 1.86707 -0.00062 0.00320 0.00164 0.00481 1.87188 D7 1.09616 0.00179 0.00109 -0.00037 0.00073 1.09689 D8 -1.86985 0.00117 -0.00446 -0.00071 -0.00514 -1.87498 D9 0.00503 0.00054 -0.00228 -0.00068 -0.00297 0.00206 D10 1.05428 0.00097 -0.00017 -0.00103 -0.00119 1.05310 D11 2.96768 0.00037 0.00200 0.00330 0.00531 2.97299 D12 -0.45055 0.00086 0.00581 0.00229 0.00810 -0.44246 D13 -1.90094 -0.00020 -0.00664 -0.00285 -0.00950 -1.91043 D14 0.01246 -0.00079 -0.00447 0.00148 -0.00300 0.00946 D15 2.87741 -0.00031 -0.00067 0.00047 -0.00021 2.87720 D16 -0.43993 0.00130 0.00027 0.00001 0.00028 -0.43965 D17 1.47347 0.00070 0.00244 0.00435 0.00677 1.48024 D18 -1.94477 0.00119 0.00625 0.00333 0.00956 -1.93521 D19 -1.03031 -0.00013 -0.00003 -0.00066 -0.00071 -1.03102 D20 1.06033 0.00169 0.00083 0.00055 0.00135 1.06168 D21 -3.12914 0.00097 -0.00193 0.00100 -0.00087 -3.13001 D22 -1.05410 -0.00040 -0.00143 0.00048 -0.00097 -1.05507 D23 -2.97968 0.00009 0.00466 -0.00028 0.00436 -2.97532 D24 0.45897 -0.00088 -0.00813 -0.00146 -0.00959 0.44938 D25 1.90552 0.00036 0.00439 0.00047 0.00488 1.91040 D26 -0.02006 0.00085 0.01049 -0.00029 0.01020 -0.00986 D27 -2.86460 -0.00013 -0.00230 -0.00148 -0.00375 -2.86834 D28 1.02312 -0.00126 0.00423 0.00148 0.00574 1.02885 D29 3.12619 -0.00174 0.00522 -0.00063 0.00456 3.13076 D30 0.90211 -0.00093 0.00338 0.00046 0.00383 0.90595 D31 3.04797 -0.00022 0.00033 0.00124 0.00159 3.04955 D32 3.09326 -0.00077 -0.00069 0.00094 0.00026 3.09352 D33 -1.04408 -0.00006 -0.00374 0.00172 -0.00198 -1.04606 D34 -1.23483 -0.00050 0.00566 0.00055 0.00616 -1.22867 D35 0.91102 0.00020 0.00261 0.00133 0.00392 0.91494 D36 0.00856 0.00039 -0.00375 -0.00140 -0.00514 0.00342 D37 1.72979 0.00135 -0.00916 -0.00317 -0.01236 1.71743 D38 -1.67987 0.00259 -0.00693 -0.00460 -0.01152 -1.69138 D39 -1.72557 -0.00097 0.00489 0.00167 0.00658 -1.71899 D40 -0.00434 -0.00001 -0.00052 -0.00010 -0.00063 -0.00497 D41 2.86918 0.00123 0.00171 -0.00153 0.00021 2.86940 D42 1.70365 -0.00313 0.00206 0.00121 0.00324 1.70689 D43 -2.85831 -0.00217 -0.00335 -0.00056 -0.00397 -2.86228 D44 0.01522 -0.00093 -0.00112 -0.00199 -0.00313 0.01209 D45 -1.43905 0.00107 -0.00362 -0.00122 -0.00477 -1.44382 D46 1.96996 -0.00104 -0.00592 -0.00215 -0.00805 1.96190 D47 -0.91692 0.00018 0.00321 0.00196 0.00514 -0.91179 D48 -3.10546 0.00064 0.00491 0.00087 0.00575 -3.09971 D49 1.22125 0.00043 0.00047 0.00196 0.00245 1.22370 D50 -3.06174 -0.00038 0.00530 0.00127 0.00655 -3.05519 D51 1.03291 0.00007 0.00701 0.00019 0.00716 1.04007 D52 -0.92357 -0.00013 0.00256 0.00127 0.00387 -0.91970 D53 1.22228 -0.00073 0.00187 0.00156 0.00341 1.22569 D54 -0.96626 -0.00027 0.00358 0.00048 0.00402 -0.96224 D55 -2.92274 -0.00048 -0.00087 0.00156 0.00073 -2.92201 D56 1.43271 -0.00066 0.00238 0.00258 0.00483 1.43754 D57 -0.48961 0.00060 -0.00002 -0.00035 -0.00043 -0.49004 D58 -1.95743 0.00050 0.00401 0.00152 0.00544 -1.95199 Item Value Threshold Converged? Maximum Force 0.001414 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.018048 0.001800 NO RMS Displacement 0.004028 0.001200 NO Predicted change in Energy=-2.805756D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042546 0.444614 0.354889 2 6 0 2.482347 0.443184 0.359403 3 6 0 3.191660 1.557742 0.048797 4 6 0 2.458309 1.861728 -2.002979 5 6 0 1.102265 1.861082 -2.013807 6 6 0 0.337463 1.560974 0.043576 7 1 0 0.545427 -0.521325 0.448913 8 1 0 2.976591 -0.523313 0.461536 9 1 0 4.263265 1.529983 -0.098344 10 1 0 3.030652 2.780799 -2.002020 11 1 0 0.527022 2.778043 -2.017446 12 1 0 -0.732642 1.537181 -0.112707 13 1 0 3.034074 0.979270 -2.252563 14 1 0 0.530026 0.976361 -2.261513 15 1 0 0.731510 2.563201 0.171083 16 1 0 2.800263 2.561235 0.176780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439809 0.000000 3 C 2.439557 1.357145 0.000000 4 C 3.093887 2.755666 2.199999 0.000000 5 C 2.760556 3.089853 2.951597 1.356088 0.000000 6 C 1.356582 2.439207 2.854204 2.962571 2.215358 7 H 1.090415 2.165628 3.388977 3.917886 3.471443 8 H 2.165360 1.090332 2.132463 3.468555 3.914813 9 H 3.428771 2.135962 1.082015 2.644911 3.710869 10 H 3.868507 3.367700 2.393249 1.082713 2.136515 11 H 3.367288 3.863195 3.585916 2.137689 1.082467 12 H 2.136268 3.428684 3.927678 3.722986 2.661950 13 H 3.324281 2.722895 2.378175 1.082834 2.136933 14 H 2.718637 3.311349 3.572091 2.137520 1.082380 15 H 2.149171 2.755969 2.660496 2.863642 2.324689 16 H 2.757059 2.149550 1.084698 2.314647 2.858686 6 7 8 9 10 6 C 0.000000 7 H 2.131552 0.000000 8 H 3.388796 2.431197 0.000000 9 H 3.928488 4.281316 2.486970 0.000000 10 H 3.595233 4.804938 4.121794 2.589953 0.000000 11 H 2.401042 4.119356 4.800489 4.381794 2.503679 12 H 1.081719 2.487232 4.281799 4.995932 4.390725 13 H 3.589198 3.967760 3.102804 2.540640 1.818870 14 H 2.385851 3.096725 3.955970 4.350042 3.094586 15 H 1.084430 3.102598 3.827704 3.689637 3.171086 16 H 2.661512 3.828906 3.102679 1.810953 2.201921 11 12 13 14 15 11 H 0.000000 12 H 2.598946 0.000000 13 H 3.094540 4.367882 0.000000 14 H 1.818141 2.554645 2.504066 0.000000 15 H 2.208537 1.810247 3.699283 2.911388 0.000000 16 H 3.166900 3.689703 2.908434 3.689319 2.068762 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 -1.280270 0.676969 -0.293514 2 6 0 -1.228126 -0.761895 -0.292654 3 6 0 -0.373036 -1.438116 0.515671 4 6 0 1.524022 -0.629257 -0.250430 5 6 0 1.479597 0.726091 -0.256263 6 6 0 -0.479429 1.414104 0.516178 7 1 0 -1.865285 1.151484 -1.081930 8 1 0 -1.781346 -1.278260 -1.077600 9 1 0 -0.217510 -2.504406 0.417727 10 1 0 2.006406 -1.183104 0.545074 11 1 0 1.919655 1.319052 0.535243 12 1 0 -0.398447 2.488248 0.417328 13 1 0 1.320171 -1.213409 -1.139103 14 1 0 1.227728 1.288941 -1.145819 15 1 0 -0.071788 1.035726 1.447118 16 1 0 0.003863 -1.031651 1.448035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3408029 3.7606924 2.3984808 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 143.6050686060 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\ams1015\3rd Year Comp Labs\Exercise 1\Min_GS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000142 0.000110 -0.003516 Ang= 0.40 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) = 0.108115639068 A.U. after 12 cycles NFock= 11 Conv=0.80D-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 -0.000749801 0.000224880 -0.000230331 2 6 0.000747940 0.000233689 0.000009574 3 6 0.006890928 -0.003276043 0.019275148 4 6 -0.007485023 0.002933580 -0.019565617 5 6 0.007384705 0.002839553 -0.018161785 6 6 -0.006938783 -0.002980706 0.018474647 7 1 0.000266284 -0.000048047 0.000129134 8 1 -0.000207159 -0.000019454 -0.000062836 9 1 0.000061082 0.000134413 0.000382921 10 1 0.000191735 -0.000137824 0.000064507 11 1 -0.000094501 -0.000153968 0.000102877 12 1 -0.000081348 0.000080394 0.000356316 13 1 0.000013157 -0.000041231 -0.000186663 14 1 -0.000002154 -0.000071170 -0.000442450 15 1 -0.000002949 0.000152530 -0.000121019 16 1 0.000005886 0.000129405 -0.000024423 ------------------------------------------------------------------- Cartesian Forces: Max 0.019565617 RMS 0.005898634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015165248 RMS 0.002266305 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -4.50D-05 DEPred=-2.81D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 5.00D-02 DXNew= 2.1929D+00 1.4993D-01 Trust test= 1.61D+00 RLast= 5.00D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00775 0.01317 0.02071 0.02581 0.02895 Eigenvalues --- 0.03235 0.03488 0.03571 0.04048 0.04445 Eigenvalues --- 0.04959 0.05769 0.05800 0.06826 0.07103 Eigenvalues --- 0.07708 0.08045 0.08632 0.08794 0.09454 Eigenvalues --- 0.10051 0.10695 0.11171 0.11992 0.13468 Eigenvalues --- 0.16883 0.31539 0.32604 0.33716 0.33725 Eigenvalues --- 0.36639 0.37205 0.37230 0.37231 0.37238 Eigenvalues --- 0.37566 0.38962 0.41338 0.44625 0.61388 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.26760055D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58035 -0.70737 0.09760 0.02942 Iteration 1 RMS(Cart)= 0.00230131 RMS(Int)= 0.00001265 Iteration 2 RMS(Cart)= 0.00000527 RMS(Int)= 0.00001147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001147 Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72084 0.00204 0.00246 -0.00049 0.00198 2.72282 R2 2.56357 -0.00011 -0.00045 -0.00025 -0.00070 2.56287 R3 2.06059 -0.00007 -0.00046 0.00002 -0.00044 2.06015 R4 5.13748 0.00473 -0.00296 0.00651 0.00357 5.14104 R5 2.56463 -0.00073 -0.00016 -0.00090 -0.00105 2.56359 R6 2.06043 -0.00008 -0.00034 -0.00011 -0.00045 2.05998 R7 5.14553 0.00182 -0.00457 0.00498 0.00041 5.14594 R8 4.15740 0.01366 0.00000 0.00000 0.00000 4.15739 R9 2.04471 0.00000 0.00015 -0.00013 0.00002 2.04473 R10 4.49410 0.00505 0.00300 0.00363 0.00665 4.50075 R11 2.04978 0.00011 0.00063 -0.00004 0.00059 2.05037 R12 2.56263 -0.00183 -0.00035 -0.00032 -0.00068 2.56195 R13 2.04603 -0.00002 0.00067 -0.00036 0.00031 2.04634 R14 2.04626 -0.00165 -0.00011 0.00017 0.00004 2.04630 R15 4.18642 0.01517 0.00000 0.00000 0.00000 4.18642 R16 2.04557 -0.00008 0.00040 -0.00042 -0.00002 2.04554 R17 2.04540 -0.00032 0.00034 0.00014 0.00047 2.04587 R18 2.04415 0.00003 0.00020 -0.00008 0.00012 2.04427 R19 2.04928 0.00013 0.00075 -0.00002 0.00073 2.05000 A1 2.11915 0.00138 0.00073 0.00000 0.00074 2.11989 A2 2.04288 -0.00058 -0.00189 -0.00073 -0.00262 2.04026 A3 1.76372 -0.00073 -0.00065 -0.00020 -0.00085 1.76287 A4 2.10809 -0.00063 0.00166 0.00083 0.00248 2.11057 A5 1.07038 0.00242 0.00220 -0.00079 0.00141 1.07179 A6 1.74193 -0.00049 0.00195 0.00188 0.00383 1.74577 A7 2.11895 0.00147 0.00060 -0.00025 0.00034 2.11930 A8 2.04257 -0.00016 -0.00161 -0.00041 -0.00201 2.04056 A9 1.77156 -0.00032 -0.00088 0.00005 -0.00084 1.77073 A10 2.10889 -0.00120 0.00120 0.00071 0.00192 2.11081 A11 1.74419 -0.00034 -0.00002 0.00068 0.00065 1.74484 A12 1.72410 -0.00172 -0.00252 0.00075 -0.00177 1.72233 A13 2.12666 0.00069 -0.00015 0.00029 0.00016 2.12682 A14 2.14620 -0.00048 -0.00076 0.00017 -0.00059 2.14561 A15 1.77915 0.00047 0.00128 0.00100 0.00229 1.78144 A16 1.43228 0.00085 -0.00140 -0.00005 -0.00145 1.43083 A17 1.49852 0.00106 0.00202 0.00125 0.00327 1.50180 A18 1.97920 -0.00009 0.00161 -0.00095 0.00069 1.97989 A19 1.89157 -0.00025 -0.00136 -0.00041 -0.00177 1.88979 A20 1.91847 0.00036 0.00012 -0.00055 -0.00043 1.91804 A21 1.51102 0.00097 -0.00348 -0.00122 -0.00466 1.50636 A22 2.12823 0.00025 0.00191 0.00048 0.00240 2.13063 A23 2.12878 0.00069 -0.00116 0.00031 -0.00084 2.12794 A24 1.99424 -0.00042 -0.00033 -0.00086 -0.00121 1.99304 A25 1.91544 -0.00038 0.00126 0.00021 0.00148 1.91693 A26 2.13061 0.00024 0.00156 0.00020 0.00177 2.13238 A27 2.13044 -0.00016 -0.00258 0.00036 -0.00223 2.12821 A28 1.50517 0.00097 -0.00264 -0.00131 -0.00395 1.50122 A29 1.49000 -0.00164 0.00156 0.00187 0.00344 1.49344 A30 1.99400 0.00020 0.00100 -0.00080 0.00021 1.99421 A31 1.71648 -0.00223 -0.00235 0.00070 -0.00165 1.71483 A32 2.12848 0.00020 -0.00048 0.00025 -0.00024 2.12825 A33 2.14682 0.00008 -0.00066 0.00049 -0.00019 2.14664 A34 1.78270 0.00062 0.00491 0.00156 0.00648 1.78918 A35 1.42887 0.00146 -0.00203 -0.00137 -0.00341 1.42546 A36 1.97880 -0.00018 0.00106 -0.00101 0.00008 1.97888 A37 1.40160 0.00337 -0.00047 -0.00183 -0.00231 1.39928 A38 1.41007 0.00219 -0.00122 -0.00239 -0.00361 1.40645 D1 -0.00319 -0.00047 -0.00037 0.00048 0.00012 -0.00307 D2 -2.97506 -0.00110 -0.00184 0.00006 -0.00177 -2.97683 D3 -1.09802 -0.00175 -0.00299 0.00074 -0.00225 -1.10027 D4 2.96670 0.00060 0.00303 0.00127 0.00428 2.97099 D5 -0.00517 -0.00003 0.00155 0.00084 0.00239 -0.00278 D6 1.87188 -0.00069 0.00041 0.00152 0.00191 1.87379 D7 1.09689 0.00182 0.00177 -0.00056 0.00122 1.09811 D8 -1.87498 0.00119 0.00029 -0.00099 -0.00068 -1.87566 D9 0.00206 0.00054 -0.00085 -0.00031 -0.00116 0.00091 D10 1.05310 0.00111 0.00045 -0.00082 -0.00036 1.05273 D11 2.97299 0.00036 0.00466 0.00171 0.00639 2.97938 D12 -0.44246 0.00079 0.00447 0.00032 0.00479 -0.43766 D13 -1.91043 -0.00001 -0.00270 -0.00148 -0.00419 -1.91462 D14 0.00946 -0.00076 0.00152 0.00106 0.00256 0.01203 D15 2.87720 -0.00033 0.00132 -0.00034 0.00097 2.87817 D16 -0.43965 0.00131 0.00031 -0.00004 0.00026 -0.43939 D17 1.48024 0.00056 0.00452 0.00250 0.00702 1.48726 D18 -1.93521 0.00099 0.00433 0.00110 0.00542 -1.92978 D19 -1.03102 -0.00002 -0.00143 0.00035 -0.00108 -1.03211 D20 1.06168 0.00172 -0.00044 0.00053 0.00007 1.06176 D21 -3.13001 0.00099 0.00012 0.00058 0.00072 -3.12929 D22 -1.05507 -0.00054 -0.00091 -0.00024 -0.00116 -1.05623 D23 -2.97532 -0.00016 -0.00065 -0.00213 -0.00279 -2.97812 D24 0.44938 -0.00068 -0.00429 0.00020 -0.00409 0.44529 D25 1.91040 0.00022 0.00032 0.00008 0.00042 1.91082 D26 -0.00986 0.00060 0.00058 -0.00181 -0.00121 -0.01107 D27 -2.86834 0.00008 -0.00305 0.00052 -0.00251 -2.87085 D28 1.02885 -0.00137 0.00248 0.00023 0.00272 1.03158 D29 3.13076 -0.00176 0.00049 0.00003 0.00052 3.13128 D30 0.90595 -0.00092 0.00181 0.00043 0.00224 0.90818 D31 3.04955 -0.00021 0.00254 0.00039 0.00292 3.05248 D32 3.09352 -0.00065 0.00117 0.00136 0.00253 3.09605 D33 -1.04606 0.00006 0.00190 0.00131 0.00322 -1.04284 D34 -1.22867 -0.00063 0.00255 0.00031 0.00285 -1.22582 D35 0.91494 0.00008 0.00328 0.00027 0.00353 0.91847 D36 0.00342 0.00047 -0.00174 -0.00046 -0.00220 0.00121 D37 1.71743 0.00154 -0.00349 -0.00189 -0.00538 1.71205 D38 -1.69138 0.00287 -0.00344 -0.00312 -0.00656 -1.69794 D39 -1.71899 -0.00111 0.00165 0.00123 0.00289 -1.71610 D40 -0.00497 -0.00004 -0.00009 -0.00020 -0.00029 -0.00526 D41 2.86940 0.00128 -0.00005 -0.00143 -0.00146 2.86793 D42 1.70689 -0.00331 -0.00011 0.00168 0.00156 1.70845 D43 -2.86228 -0.00224 -0.00186 0.00026 -0.00162 -2.86390 D44 0.01209 -0.00092 -0.00181 -0.00098 -0.00279 0.00930 D45 -1.44382 0.00123 -0.00077 -0.00110 -0.00185 -1.44567 D46 1.96190 -0.00090 -0.00277 -0.00087 -0.00363 1.95827 D47 -0.91179 0.00012 0.00121 0.00082 0.00201 -0.90978 D48 -3.09971 0.00052 0.00096 -0.00023 0.00072 -3.09899 D49 1.22370 0.00049 0.00051 0.00115 0.00168 1.22538 D50 -3.05519 -0.00045 0.00034 0.00108 0.00141 -3.05379 D51 1.04007 -0.00005 0.00009 0.00003 0.00011 1.04018 D52 -0.91970 -0.00008 -0.00036 0.00141 0.00107 -0.91863 D53 1.22569 -0.00071 -0.00080 0.00193 0.00111 1.22680 D54 -0.96224 -0.00031 -0.00106 0.00088 -0.00018 -0.96242 D55 -2.92201 -0.00034 -0.00150 0.00226 0.00078 -2.92123 D56 1.43754 -0.00086 0.00180 0.00171 0.00348 1.44102 D57 -0.49004 0.00066 -0.00034 0.00021 -0.00014 -0.49019 D58 -1.95199 0.00038 0.00198 0.00069 0.00266 -1.94933 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.010269 0.001800 NO RMS Displacement 0.002301 0.001200 NO Predicted change in Energy=-8.649006D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041987 0.445147 0.353125 2 6 0 2.482834 0.444173 0.357791 3 6 0 3.191931 1.558649 0.048815 4 6 0 2.458606 1.860565 -2.003275 5 6 0 1.102916 1.861461 -2.013294 6 6 0 0.335917 1.560814 0.043193 7 1 0 0.547804 -0.521736 0.450172 8 1 0 2.975310 -0.522877 0.460693 9 1 0 4.263924 1.531701 -0.095683 10 1 0 3.034257 2.777752 -1.999286 11 1 0 0.527071 2.778038 -2.012995 12 1 0 -0.735081 1.536889 -0.107273 13 1 0 3.032473 0.977564 -2.255395 14 1 0 0.531479 0.977209 -2.265565 15 1 0 0.730853 2.563469 0.167829 16 1 0 2.798494 2.561942 0.174746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440855 0.000000 3 C 2.440235 1.356592 0.000000 4 C 3.092384 2.753432 2.199998 0.000000 5 C 2.758550 3.087867 2.950928 1.355728 0.000000 6 C 1.356210 2.440310 2.856020 2.963729 2.215358 7 H 1.090183 2.164684 3.388288 3.917388 3.472239 8 H 2.164805 1.090095 2.132913 3.466831 3.912997 9 H 3.429710 2.135565 1.082024 2.646929 3.711866 10 H 3.865750 3.362361 2.388680 1.082877 2.137724 11 H 3.362446 3.859088 3.583218 2.138383 1.082455 12 H 2.135846 3.430057 3.930173 3.728166 2.667675 13 H 3.324136 2.723113 2.381694 1.082856 2.136136 14 H 2.720524 3.312689 3.573854 2.136102 1.082628 15 H 2.149052 2.756255 2.660965 2.862324 2.321323 16 H 2.756439 2.148975 1.085011 2.313273 2.855377 6 7 8 9 10 6 C 0.000000 7 H 2.132497 0.000000 8 H 3.388580 2.427529 0.000000 9 H 3.930569 4.280667 2.488247 0.000000 10 H 3.596344 4.803011 4.116931 2.586200 0.000000 11 H 2.397098 4.117782 4.796775 4.381040 2.507223 12 H 1.081780 2.488871 4.281615 4.999021 4.396289 13 H 3.590974 3.967565 3.103502 2.547134 1.818316 14 H 2.389393 3.101989 3.956647 4.352815 3.094634 15 H 1.084815 3.103500 3.827387 3.690065 3.169854 16 H 2.661550 3.827602 3.103085 1.811633 2.197401 11 12 13 14 15 11 H 0.000000 12 H 2.601010 0.000000 13 H 3.094754 4.372840 0.000000 14 H 1.818460 2.564301 2.501015 0.000000 15 H 2.200809 1.810665 3.699265 2.911593 0.000000 16 H 3.161056 3.690043 2.910426 3.688612 2.067654 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 -1.282444 0.670573 -0.294465 2 6 0 -1.222390 -0.769029 -0.292853 3 6 0 -0.365413 -1.440327 0.516647 4 6 0 1.526763 -0.621441 -0.250874 5 6 0 1.475114 0.733296 -0.255230 6 6 0 -0.487466 1.413083 0.515470 7 1 0 -1.872683 1.138710 -1.082478 8 1 0 -1.773556 -1.286790 -1.077994 9 1 0 -0.205960 -2.506253 0.420980 10 1 0 2.008429 -1.175997 0.544794 11 1 0 1.908059 1.329207 0.537965 12 1 0 -0.417382 2.488295 0.419253 13 1 0 1.328220 -1.204864 -1.141253 14 1 0 1.224747 1.294003 -1.146862 15 1 0 -0.075386 1.036313 1.445555 16 1 0 0.010535 -1.029553 1.447870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3371592 3.7641927 2.3992330 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 143.6097181625 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\ams1015\3rd Year Comp Labs\Exercise 1\Min_GS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000145 0.000181 -0.002663 Ang= 0.31 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) = 0.108102447018 A.U. after 12 cycles NFock= 11 Conv=0.68D-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 0.000013898 0.000108307 0.000079591 2 6 -0.000096129 -0.000017309 0.000136930 3 6 0.006968224 -0.003011248 0.019333233 4 6 -0.007099956 0.003082200 -0.019670042 5 6 0.007126188 0.002805222 -0.018585263 6 6 -0.006909035 -0.002898183 0.018744545 7 1 0.000023014 -0.000036311 0.000020092 8 1 -0.000023598 -0.000041107 -0.000087655 9 1 0.000040556 0.000170138 0.000322769 10 1 -0.000003076 -0.000137409 -0.000018009 11 1 -0.000009584 -0.000139931 0.000014756 12 1 -0.000001502 0.000100360 0.000134923 13 1 0.000056564 -0.000069771 -0.000142946 14 1 -0.000110689 0.000016965 -0.000255857 15 1 -0.000113817 0.000014965 -0.000063684 16 1 0.000138943 0.000053113 0.000036617 ------------------------------------------------------------------- Cartesian Forces: Max 0.019670042 RMS 0.005933980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015320353 RMS 0.002287687 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.32D-05 DEPred=-8.65D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 2.1929D+00 8.0588D-02 Trust test= 1.53D+00 RLast= 2.69D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00702 0.01286 0.01800 0.02606 0.02920 Eigenvalues --- 0.03181 0.03285 0.03555 0.04006 0.04396 Eigenvalues --- 0.04926 0.05513 0.05888 0.06607 0.06975 Eigenvalues --- 0.07359 0.08130 0.08413 0.08960 0.09506 Eigenvalues --- 0.09778 0.10435 0.10905 0.12048 0.13493 Eigenvalues --- 0.16895 0.31439 0.32558 0.33723 0.33809 Eigenvalues --- 0.36808 0.37224 0.37230 0.37232 0.37237 Eigenvalues --- 0.37857 0.39155 0.42057 0.45113 0.61713 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.01123585D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.01248 -1.30001 0.17861 0.18571 -0.07679 Iteration 1 RMS(Cart)= 0.00147853 RMS(Int)= 0.00001530 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00001513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001513 Iteration 1 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72282 0.00167 0.00049 -0.00009 0.00038 2.72320 R2 2.56287 -0.00002 -0.00003 -0.00053 -0.00056 2.56231 R3 2.06015 0.00002 -0.00003 0.00003 0.00000 2.06015 R4 5.14104 0.00483 0.00555 0.00064 0.00617 5.14721 R5 2.56359 -0.00040 -0.00047 0.00047 0.00000 2.56359 R6 2.05998 0.00002 -0.00012 0.00010 -0.00002 2.05996 R7 5.14594 0.00193 0.00397 0.00004 0.00400 5.14994 R8 4.15739 0.01380 0.00000 0.00000 0.00001 4.15740 R9 2.04473 -0.00001 -0.00004 0.00005 0.00000 2.04473 R10 4.50075 0.00503 0.00360 0.00107 0.00464 4.50539 R11 2.05037 0.00000 0.00024 -0.00004 0.00019 2.05057 R12 2.56195 -0.00169 -0.00016 0.00009 -0.00005 2.56190 R13 2.04634 -0.00012 -0.00035 -0.00005 -0.00040 2.04594 R14 2.04630 -0.00167 0.00027 0.00007 0.00036 2.04666 R15 4.18642 0.01532 0.00000 0.00000 0.00000 4.18642 R16 2.04554 -0.00011 -0.00054 0.00010 -0.00044 2.04510 R17 2.04587 -0.00043 0.00037 -0.00002 0.00037 2.04624 R18 2.04427 -0.00002 0.00000 -0.00004 -0.00004 2.04423 R19 2.05000 -0.00003 0.00024 -0.00019 0.00005 2.05005 A1 2.11989 0.00137 0.00025 -0.00003 0.00020 2.12009 A2 2.04026 -0.00040 -0.00168 0.00077 -0.00090 2.03936 A3 1.76287 -0.00067 -0.00038 -0.00015 -0.00053 1.76234 A4 2.11057 -0.00080 0.00155 -0.00070 0.00087 2.11144 A5 1.07179 0.00236 -0.00023 0.00007 -0.00016 1.07162 A6 1.74577 -0.00060 0.00206 0.00000 0.00203 1.74780 A7 2.11930 0.00146 -0.00015 0.00010 -0.00005 2.11925 A8 2.04056 -0.00004 -0.00126 0.00043 -0.00083 2.03973 A9 1.77073 -0.00025 -0.00008 0.00020 0.00012 1.77085 A10 2.11081 -0.00131 0.00139 -0.00049 0.00089 2.11171 A11 1.74484 -0.00041 0.00039 -0.00054 -0.00014 1.74470 A12 1.72233 -0.00173 0.00031 -0.00048 -0.00016 1.72217 A13 2.12682 0.00073 0.00065 0.00012 0.00076 2.12758 A14 2.14561 -0.00047 0.00026 0.00018 0.00046 2.14607 A15 1.78144 0.00041 0.00200 0.00108 0.00309 1.78453 A16 1.43083 0.00092 0.00004 0.00008 0.00012 1.43096 A17 1.50180 0.00101 0.00246 0.00125 0.00372 1.50552 A18 1.97989 -0.00015 -0.00157 -0.00047 -0.00207 1.97782 A19 1.88979 -0.00018 -0.00028 -0.00001 -0.00027 1.88952 A20 1.91804 0.00033 -0.00054 -0.00013 -0.00067 1.91736 A21 1.50636 0.00106 -0.00149 -0.00026 -0.00177 1.50458 A22 2.13063 0.00017 0.00138 -0.00015 0.00123 2.13186 A23 2.12794 0.00071 0.00012 -0.00018 -0.00008 2.12786 A24 1.99304 -0.00036 -0.00151 0.00031 -0.00119 1.99184 A25 1.91693 -0.00048 0.00069 0.00012 0.00079 1.91772 A26 2.13238 0.00016 0.00095 -0.00017 0.00077 2.13314 A27 2.12821 -0.00005 -0.00022 0.00027 0.00005 2.12825 A28 1.50122 0.00110 -0.00170 -0.00032 -0.00203 1.49919 A29 1.49344 -0.00173 0.00215 0.00038 0.00252 1.49596 A30 1.99421 0.00019 -0.00107 -0.00015 -0.00122 1.99299 A31 1.71483 -0.00218 0.00009 -0.00010 0.00000 1.71483 A32 2.12825 0.00023 0.00045 -0.00009 0.00036 2.12861 A33 2.14664 0.00009 0.00069 0.00012 0.00083 2.14747 A34 1.78918 0.00046 0.00306 0.00048 0.00354 1.79272 A35 1.42546 0.00151 -0.00162 -0.00037 -0.00198 1.42348 A36 1.97888 -0.00021 -0.00157 -0.00003 -0.00163 1.97725 A37 1.39928 0.00346 -0.00170 -0.00036 -0.00205 1.39723 A38 1.40645 0.00231 -0.00253 -0.00055 -0.00306 1.40339 D1 -0.00307 -0.00045 0.00029 0.00048 0.00077 -0.00230 D2 -2.97683 -0.00107 0.00032 0.00026 0.00056 -2.97627 D3 -1.10027 -0.00172 0.00024 -0.00010 0.00016 -1.10011 D4 2.97099 0.00056 0.00133 0.00066 0.00200 2.97298 D5 -0.00278 -0.00006 0.00135 0.00044 0.00179 -0.00098 D6 1.87379 -0.00071 0.00128 0.00008 0.00139 1.87517 D7 1.09811 0.00180 -0.00022 0.00048 0.00024 1.09835 D8 -1.87566 0.00118 -0.00019 0.00026 0.00004 -1.87562 D9 0.00091 0.00053 -0.00027 -0.00010 -0.00037 0.00054 D10 1.05273 0.00119 -0.00077 -0.00014 -0.00091 1.05182 D11 2.97938 0.00028 0.00328 0.00035 0.00362 2.98300 D12 -0.43766 0.00077 0.00102 0.00036 0.00137 -0.43629 D13 -1.91462 0.00008 -0.00156 -0.00047 -0.00202 -1.91664 D14 0.01203 -0.00082 0.00249 0.00002 0.00251 0.01454 D15 2.87817 -0.00034 0.00023 0.00002 0.00027 2.87844 D16 -0.43939 0.00133 0.00001 0.00000 0.00001 -0.43937 D17 1.48726 0.00042 0.00405 0.00048 0.00455 1.49181 D18 -1.92978 0.00091 0.00180 0.00049 0.00230 -1.92748 D19 -1.03211 0.00006 -0.00018 0.00019 0.00002 -1.03209 D20 1.06176 0.00176 0.00029 0.00023 0.00054 1.06230 D21 -3.12929 0.00089 0.00110 -0.00058 0.00049 -3.12880 D22 -1.05623 -0.00061 -0.00025 -0.00057 -0.00081 -1.05704 D23 -2.97812 -0.00017 -0.00322 -0.00162 -0.00482 -2.98294 D24 0.44529 -0.00067 0.00005 -0.00077 -0.00071 0.44457 D25 1.91082 0.00017 -0.00050 -0.00025 -0.00076 1.91006 D26 -0.01107 0.00061 -0.00347 -0.00129 -0.00477 -0.01585 D27 -2.87085 0.00011 -0.00020 -0.00045 -0.00067 -2.87152 D28 1.03158 -0.00144 0.00048 0.00022 0.00068 1.03226 D29 3.13128 -0.00169 -0.00079 0.00056 -0.00021 3.13107 D30 0.90818 -0.00091 0.00048 0.00023 0.00072 0.90890 D31 3.05248 -0.00026 0.00129 -0.00005 0.00124 3.05372 D32 3.09605 -0.00062 0.00199 0.00055 0.00253 3.09858 D33 -1.04284 0.00002 0.00279 0.00027 0.00305 -1.03979 D34 -1.22582 -0.00064 0.00020 0.00001 0.00023 -1.22559 D35 0.91847 0.00001 0.00101 -0.00027 0.00076 0.91923 D36 0.00121 0.00046 -0.00054 -0.00024 -0.00079 0.00043 D37 1.71205 0.00159 -0.00182 -0.00065 -0.00247 1.70959 D38 -1.69794 0.00300 -0.00358 -0.00092 -0.00452 -1.70246 D39 -1.71610 -0.00119 0.00113 0.00024 0.00136 -1.71473 D40 -0.00526 -0.00006 -0.00015 -0.00017 -0.00032 -0.00557 D41 2.86793 0.00135 -0.00191 -0.00044 -0.00237 2.86556 D42 1.70845 -0.00342 0.00143 0.00028 0.00173 1.71018 D43 -2.86390 -0.00229 0.00015 -0.00013 0.00005 -2.86384 D44 0.00930 -0.00089 -0.00161 -0.00040 -0.00200 0.00729 D45 -1.44567 0.00134 -0.00085 -0.00004 -0.00092 -1.44659 D46 1.95827 -0.00079 -0.00099 0.00006 -0.00093 1.95734 D47 -0.90978 0.00007 0.00087 -0.00002 0.00086 -0.90892 D48 -3.09899 0.00048 -0.00069 -0.00005 -0.00073 -3.09972 D49 1.22538 0.00046 0.00149 0.00008 0.00155 1.22692 D50 -3.05379 -0.00045 0.00042 0.00027 0.00070 -3.05309 D51 1.04018 -0.00004 -0.00114 0.00024 -0.00089 1.03929 D52 -0.91863 -0.00006 0.00103 0.00037 0.00139 -0.91725 D53 1.22680 -0.00071 0.00153 0.00043 0.00198 1.22878 D54 -0.96242 -0.00030 -0.00002 0.00040 0.00039 -0.96203 D55 -2.92123 -0.00032 0.00215 0.00052 0.00266 -2.91857 D56 1.44102 -0.00101 0.00215 0.00046 0.00266 1.44368 D57 -0.49019 0.00068 0.00005 0.00004 0.00011 -0.49008 D58 -1.94933 0.00029 0.00079 0.00020 0.00103 -1.94830 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.006459 0.001800 NO RMS Displacement 0.001479 0.001200 NO Predicted change in Energy=-2.147231D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041802 0.445192 0.353051 2 6 0 2.482850 0.444194 0.357255 3 6 0 3.191809 1.558802 0.048441 4 6 0 2.458891 1.860140 -2.003884 5 6 0 1.103223 1.861439 -2.013190 6 6 0 0.335570 1.560360 0.042989 7 1 0 0.548509 -0.521967 0.451892 8 1 0 2.974535 -0.523274 0.459893 9 1 0 4.264349 1.533562 -0.092265 10 1 0 3.035816 2.776269 -1.998608 11 1 0 0.527061 2.777536 -2.010727 12 1 0 -0.735917 1.537176 -0.103902 13 1 0 3.032408 0.977311 -2.258210 14 1 0 0.531272 0.978247 -2.268823 15 1 0 0.730065 2.563468 0.165590 16 1 0 2.798533 2.562304 0.174096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441054 0.000000 3 C 2.440378 1.356591 0.000000 4 C 3.092792 2.753262 2.200002 0.000000 5 C 2.758373 3.087226 2.950271 1.355701 0.000000 6 C 1.355914 2.440369 2.856244 2.964464 2.215358 7 H 1.090185 2.164278 3.388127 3.918523 3.473465 8 H 2.164439 1.090084 2.133434 3.466517 3.912135 9 H 3.430403 2.136007 1.082025 2.649644 3.713512 10 H 3.865270 3.360720 2.386833 1.082665 2.138233 11 H 3.360392 3.857063 3.581392 2.138605 1.082221 12 H 2.135772 3.430414 3.930739 3.731090 2.670761 13 H 3.326311 2.725232 2.384152 1.083047 2.136228 14 H 2.723787 3.315141 3.575642 2.136269 1.082822 15 H 2.149283 2.756866 2.661439 2.861840 2.319305 16 H 2.756863 2.149323 1.085113 2.313436 2.854734 6 7 8 9 10 6 C 0.000000 7 H 2.132752 0.000000 8 H 3.388137 2.426040 0.000000 9 H 3.931197 4.281211 2.489793 0.000000 10 H 3.596926 4.803124 4.115211 2.586070 0.000000 11 H 2.394981 4.117240 4.794730 4.381242 2.508784 12 H 1.081758 2.489724 4.281445 5.000281 4.399003 13 H 3.592826 3.970169 3.105348 2.553118 1.817596 14 H 2.391993 3.106965 3.958534 4.356792 3.094938 15 H 1.084842 3.104004 3.827824 3.690306 3.169468 16 H 2.662192 3.827859 3.103780 1.810490 2.196071 11 12 13 14 15 11 H 0.000000 12 H 2.601843 0.000000 13 H 3.094967 4.376616 0.000000 14 H 1.817710 2.570030 2.501159 0.000000 15 H 2.196222 1.809697 3.700201 2.911840 0.000000 16 H 3.159013 3.690597 2.912561 3.690198 2.068486 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 -1.284870 0.666016 -0.294668 2 6 0 -1.219125 -0.773537 -0.293226 3 6 0 -0.359973 -1.441509 0.516719 4 6 0 1.529309 -0.616111 -0.250969 5 6 0 1.472264 0.738384 -0.254695 6 6 0 -0.492984 1.411636 0.514943 7 1 0 -1.878270 1.130972 -1.082193 8 1 0 -1.768198 -1.292567 -1.078981 9 1 0 -0.198970 -2.507508 0.424520 10 1 0 2.011228 -1.170209 0.544576 11 1 0 1.900683 1.336133 0.539254 12 1 0 -0.429575 2.487451 0.421129 13 1 0 1.335119 -1.199854 -1.142331 14 1 0 1.223477 1.298807 -1.147183 15 1 0 -0.077795 1.036962 1.444523 16 1 0 0.014574 -1.029457 1.448062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3363407 3.7641218 2.3990500 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 143.6044576349 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\ams1015\3rd Year Comp Labs\Exercise 1\Min_GS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000033 0.000118 -0.001838 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) = 0.108097776219 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 0.000277165 -0.000098948 0.000123993 2 6 -0.000163701 0.000073585 0.000030362 3 6 0.007004490 -0.002973210 0.019593788 4 6 -0.007038091 0.002910756 -0.019664324 5 6 0.007078865 0.002713972 -0.018815414 6 6 -0.007080536 -0.002657519 0.018841624 7 1 -0.000057189 -0.000003737 -0.000009954 8 1 0.000059240 0.000014968 -0.000071187 9 1 0.000008519 0.000040082 0.000140441 10 1 -0.000039548 -0.000008231 -0.000012507 11 1 -0.000005405 0.000007631 -0.000005188 12 1 -0.000010857 0.000020090 -0.000011428 13 1 -0.000012351 -0.000043624 -0.000057540 14 1 -0.000032559 0.000026759 -0.000087634 15 1 -0.000039149 -0.000008495 -0.000011331 16 1 0.000051107 -0.000014080 0.000016300 ------------------------------------------------------------------- Cartesian Forces: Max 0.019664324 RMS 0.005969370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015346409 RMS 0.002293122 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -4.67D-06 DEPred=-2.15D-06 R= 2.18D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 2.1929D+00 5.7383D-02 Trust test= 2.18D+00 RLast= 1.91D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00649 0.01317 0.01656 0.02549 0.02665 Eigenvalues --- 0.02975 0.03252 0.03555 0.03987 0.04328 Eigenvalues --- 0.04886 0.05071 0.05858 0.06186 0.06902 Eigenvalues --- 0.07163 0.08038 0.08431 0.08945 0.09431 Eigenvalues --- 0.10183 0.10588 0.11107 0.12158 0.13600 Eigenvalues --- 0.16872 0.31597 0.32493 0.33726 0.33799 Eigenvalues --- 0.36953 0.37191 0.37230 0.37235 0.37248 Eigenvalues --- 0.37302 0.39595 0.41955 0.45478 0.62146 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.93550543D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31859 -0.28310 -0.12347 0.12163 -0.03364 Iteration 1 RMS(Cart)= 0.00055733 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000222 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72320 0.00162 -0.00017 -0.00005 -0.00022 2.72298 R2 2.56231 0.00014 -0.00017 0.00048 0.00031 2.56262 R3 2.06015 0.00003 0.00004 0.00007 0.00011 2.06026 R4 5.14721 0.00482 0.00258 0.00043 0.00300 5.15021 R5 2.56359 -0.00052 -0.00005 -0.00015 -0.00020 2.56338 R6 2.05996 0.00001 0.00002 0.00000 0.00002 2.05998 R7 5.14994 0.00188 0.00194 -0.00045 0.00149 5.15143 R8 4.15740 0.01385 0.00000 0.00000 0.00000 4.15740 R9 2.04473 -0.00001 -0.00002 -0.00001 -0.00003 2.04470 R10 4.50539 0.00500 0.00143 0.00064 0.00206 4.50746 R11 2.05057 -0.00003 -0.00001 -0.00005 -0.00006 2.05051 R12 2.56190 -0.00175 -0.00001 -0.00004 -0.00005 2.56186 R13 2.04594 -0.00003 -0.00019 0.00003 -0.00016 2.04578 R14 2.04666 -0.00174 0.00012 -0.00001 0.00011 2.04678 R15 4.18642 0.01535 0.00000 0.00000 0.00000 4.18642 R16 2.04510 0.00001 -0.00017 0.00014 -0.00004 2.04506 R17 2.04624 -0.00053 0.00007 -0.00004 0.00004 2.04627 R18 2.04423 0.00001 -0.00004 0.00007 0.00004 2.04426 R19 2.05005 -0.00002 -0.00006 0.00000 -0.00006 2.04999 A1 2.12009 0.00135 -0.00001 0.00007 0.00006 2.12016 A2 2.03936 -0.00033 -0.00009 0.00025 0.00017 2.03953 A3 1.76234 -0.00067 -0.00011 -0.00008 -0.00019 1.76215 A4 2.11144 -0.00086 0.00012 -0.00034 -0.00022 2.11122 A5 1.07162 0.00234 -0.00031 -0.00002 -0.00033 1.07129 A6 1.74780 -0.00062 0.00058 -0.00009 0.00049 1.74829 A7 2.11925 0.00145 -0.00008 0.00011 0.00003 2.11928 A8 2.03973 0.00003 -0.00008 0.00033 0.00024 2.03998 A9 1.77085 -0.00026 0.00012 0.00000 0.00012 1.77096 A10 2.11171 -0.00137 0.00016 -0.00044 -0.00028 2.11143 A11 1.74470 -0.00044 0.00002 -0.00055 -0.00052 1.74417 A12 1.72217 -0.00170 0.00021 -0.00032 -0.00011 1.72206 A13 2.12758 0.00070 0.00023 -0.00008 0.00014 2.12772 A14 2.14607 -0.00050 0.00020 0.00004 0.00023 2.14630 A15 1.78453 0.00033 0.00082 0.00065 0.00147 1.78599 A16 1.43096 0.00090 0.00012 0.00008 0.00020 1.43116 A17 1.50552 0.00093 0.00096 0.00077 0.00173 1.50725 A18 1.97782 -0.00006 -0.00074 -0.00005 -0.00080 1.97702 A19 1.88952 -0.00020 -0.00003 0.00005 0.00002 1.88955 A20 1.91736 0.00033 -0.00024 0.00009 -0.00015 1.91721 A21 1.50458 0.00111 -0.00034 -0.00008 -0.00043 1.50415 A22 2.13186 0.00011 0.00018 -0.00016 0.00002 2.13188 A23 2.12786 0.00073 0.00010 -0.00018 -0.00009 2.12777 A24 1.99184 -0.00032 -0.00033 0.00027 -0.00006 1.99179 A25 1.91772 -0.00049 0.00013 0.00005 0.00018 1.91790 A26 2.13314 0.00012 0.00007 -0.00004 0.00003 2.13317 A27 2.12825 -0.00006 0.00027 -0.00005 0.00022 2.12847 A28 1.49919 0.00112 -0.00048 -0.00005 -0.00052 1.49866 A29 1.49596 -0.00176 0.00075 0.00018 0.00092 1.49689 A30 1.99299 0.00024 -0.00047 0.00005 -0.00042 1.99257 A31 1.71483 -0.00219 0.00026 -0.00020 0.00007 1.71490 A32 2.12861 0.00024 0.00014 -0.00001 0.00012 2.12873 A33 2.14747 0.00005 0.00031 0.00008 0.00039 2.14786 A34 1.79272 0.00040 0.00068 0.00004 0.00072 1.79344 A35 1.42348 0.00154 -0.00052 -0.00008 -0.00061 1.42288 A36 1.97725 -0.00017 -0.00057 0.00000 -0.00057 1.97668 A37 1.39723 0.00350 -0.00072 -0.00016 -0.00088 1.39636 A38 1.40339 0.00237 -0.00098 -0.00024 -0.00123 1.40216 D1 -0.00230 -0.00045 0.00031 0.00034 0.00065 -0.00166 D2 -2.97627 -0.00105 0.00029 0.00040 0.00069 -2.97558 D3 -1.10011 -0.00171 0.00035 -0.00013 0.00023 -1.09989 D4 2.97298 0.00054 0.00046 0.00020 0.00066 2.97364 D5 -0.00098 -0.00007 0.00044 0.00026 0.00070 -0.00028 D6 1.87517 -0.00073 0.00050 -0.00027 0.00024 1.87542 D7 1.09835 0.00178 -0.00012 0.00026 0.00014 1.09849 D8 -1.87562 0.00118 -0.00014 0.00032 0.00018 -1.87544 D9 0.00054 0.00051 -0.00008 -0.00020 -0.00028 0.00026 D10 1.05182 0.00120 -0.00037 -0.00018 -0.00055 1.05127 D11 2.98300 0.00021 0.00072 -0.00028 0.00045 2.98345 D12 -0.43629 0.00075 0.00006 0.00004 0.00010 -0.43619 D13 -1.91664 0.00011 -0.00051 -0.00009 -0.00060 -1.91724 D14 0.01454 -0.00088 0.00058 -0.00019 0.00039 0.01493 D15 2.87844 -0.00034 -0.00009 0.00013 0.00004 2.87848 D16 -0.43937 0.00134 -0.00003 -0.00001 -0.00004 -0.43941 D17 1.49181 0.00036 0.00107 -0.00011 0.00096 1.49276 D18 -1.92748 0.00090 0.00040 0.00021 0.00061 -1.92687 D19 -1.03209 0.00009 0.00018 0.00009 0.00027 -1.03182 D20 1.06230 0.00176 0.00025 0.00022 0.00047 1.06277 D21 -3.12880 0.00085 0.00012 -0.00012 0.00000 -3.12881 D22 -1.05704 -0.00062 -0.00019 -0.00031 -0.00050 -1.05754 D23 -2.98294 -0.00008 -0.00145 -0.00085 -0.00230 -2.98524 D24 0.44457 -0.00068 0.00011 -0.00041 -0.00030 0.44427 D25 1.91006 0.00016 -0.00019 -0.00030 -0.00049 1.90956 D26 -0.01585 0.00070 -0.00145 -0.00084 -0.00229 -0.01814 D27 -2.87152 0.00010 0.00011 -0.00040 -0.00030 -2.87182 D28 1.03226 -0.00143 0.00003 0.00038 0.00040 1.03266 D29 3.13107 -0.00163 -0.00002 0.00054 0.00052 3.13159 D30 0.90890 -0.00088 0.00011 0.00030 0.00041 0.90931 D31 3.05372 -0.00028 0.00013 0.00011 0.00024 3.05396 D32 3.09858 -0.00065 0.00071 0.00032 0.00103 3.09961 D33 -1.03979 -0.00005 0.00073 0.00012 0.00086 -1.03893 D34 -1.22559 -0.00057 -0.00009 0.00024 0.00015 -1.22544 D35 0.91923 0.00002 -0.00007 0.00004 -0.00003 0.91920 D36 0.00043 0.00049 -0.00014 -0.00021 -0.00035 0.00008 D37 1.70959 0.00162 -0.00063 -0.00024 -0.00088 1.70871 D38 -1.70246 0.00306 -0.00129 -0.00044 -0.00173 -1.70419 D39 -1.71473 -0.00119 0.00038 -0.00009 0.00030 -1.71444 D40 -0.00557 -0.00006 -0.00011 -0.00012 -0.00023 -0.00581 D41 2.86556 0.00138 -0.00076 -0.00032 -0.00109 2.86447 D42 1.71018 -0.00342 0.00066 0.00020 0.00086 1.71105 D43 -2.86384 -0.00229 0.00017 0.00016 0.00033 -2.86351 D44 0.00729 -0.00085 -0.00049 -0.00004 -0.00052 0.00677 D45 -1.44659 0.00133 -0.00031 -0.00030 -0.00062 -1.44721 D46 1.95734 -0.00079 -0.00013 0.00002 -0.00011 1.95724 D47 -0.90892 0.00007 0.00022 0.00028 0.00051 -0.90841 D48 -3.09972 0.00051 -0.00026 0.00036 0.00010 -3.09962 D49 1.22692 0.00042 0.00048 0.00037 0.00085 1.22778 D50 -3.05309 -0.00042 0.00032 0.00033 0.00066 -3.05243 D51 1.03929 0.00002 -0.00016 0.00041 0.00025 1.03954 D52 -0.91725 -0.00007 0.00058 0.00043 0.00100 -0.91625 D53 1.22878 -0.00073 0.00082 0.00030 0.00112 1.22990 D54 -0.96203 -0.00029 0.00034 0.00038 0.00072 -0.96131 D55 -2.91857 -0.00038 0.00107 0.00039 0.00147 -2.91710 D56 1.44368 -0.00106 0.00075 0.00002 0.00077 1.44445 D57 -0.49008 0.00065 0.00008 -0.00015 -0.00007 -0.49015 D58 -1.94830 0.00026 0.00020 -0.00017 0.00003 -1.94828 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003132 0.001800 NO RMS Displacement 0.000557 0.001200 YES Predicted change in Energy=-4.640546D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041979 0.445148 0.353283 2 6 0 2.482912 0.444183 0.357076 3 6 0 3.191741 1.558773 0.048370 4 6 0 2.458931 1.859812 -2.004036 5 6 0 1.103287 1.861403 -2.013158 6 6 0 0.335477 1.560272 0.042955 7 1 0 0.548547 -0.521948 0.452658 8 1 0 2.974891 -0.523195 0.459280 9 1 0 4.264501 1.534105 -0.090608 10 1 0 3.036023 2.775735 -1.998460 11 1 0 0.527306 2.777588 -2.010027 12 1 0 -0.736127 1.537150 -0.103232 13 1 0 3.032179 0.977015 -2.259332 14 1 0 0.530908 0.978819 -2.270011 15 1 0 0.729583 2.563589 0.164804 16 1 0 2.798638 2.562309 0.174035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440938 0.000000 3 C 2.440206 1.356484 0.000000 4 C 3.092891 2.753077 2.200001 0.000000 5 C 2.758546 3.087052 2.950105 1.355676 0.000000 6 C 1.356079 2.440452 2.856269 2.964617 2.215358 7 H 1.090242 2.164328 3.388115 3.918890 3.473953 8 H 2.164503 1.090096 2.133181 3.465958 3.911797 9 H 3.430381 2.135980 1.082007 2.650920 3.714378 10 H 3.865041 3.360151 2.386369 1.082581 2.138150 11 H 3.360118 3.856469 3.580743 2.138580 1.082201 12 H 2.136009 3.430550 3.930852 3.731697 2.671404 13 H 3.327090 2.726021 2.385244 1.083107 2.136204 14 H 2.725375 3.316285 3.576488 2.136390 1.082841 15 H 2.149629 2.757356 2.661848 2.861785 2.318672 16 H 2.756872 2.149335 1.085083 2.313632 2.854697 6 7 8 9 10 6 C 0.000000 7 H 2.132815 0.000000 8 H 3.388314 2.426353 0.000000 9 H 3.931381 4.281450 2.489569 0.000000 10 H 3.596898 4.803148 4.114263 2.586640 0.000000 11 H 2.394450 4.117306 4.794092 4.381444 2.508744 12 H 1.081777 2.489837 4.281716 5.000645 4.399443 13 H 3.593454 3.971172 3.105601 2.555843 1.817543 14 H 2.392925 3.108946 3.959562 4.358654 3.094874 15 H 1.084809 3.104219 3.828363 3.690626 3.169288 16 H 2.662409 3.827947 3.103669 1.809971 2.195823 11 12 13 14 15 11 H 0.000000 12 H 2.602079 0.000000 13 H 3.094932 4.377516 0.000000 14 H 1.817463 2.571389 2.501294 0.000000 15 H 2.194676 1.809344 3.700757 2.911923 0.000000 16 H 3.158389 3.690852 2.913584 3.690989 2.069076 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 -1.285052 0.665790 -0.294746 2 6 0 -1.218895 -0.773628 -0.293389 3 6 0 -0.359943 -1.441399 0.516754 4 6 0 1.529344 -0.616099 -0.251022 5 6 0 1.472245 0.738370 -0.254490 6 6 0 -0.493107 1.411764 0.514757 7 1 0 -1.878796 1.130800 -1.082059 8 1 0 -1.767410 -1.292994 -1.079328 9 1 0 -0.200091 -2.507678 0.426001 10 1 0 2.010816 -1.170319 0.544595 11 1 0 1.900011 1.335973 0.539894 12 1 0 -0.430302 2.487664 0.421294 13 1 0 1.336137 -1.199590 -1.142834 14 1 0 1.224902 1.299226 -1.147131 15 1 0 -0.077299 1.037583 1.444222 16 1 0 0.014478 -1.029453 1.448158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3361710 3.7639872 2.3989913 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 143.6023135161 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\ams1015\3rd Year Comp Labs\Exercise 1\Min_GS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000053 -0.000024 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) = 0.108097129880 A.U. after 10 cycles NFock= 9 Conv=0.92D-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 0.000078897 0.000025183 0.000040100 2 6 -0.000159861 -0.000014041 0.000030913 3 6 0.007099594 -0.002822893 0.019654662 4 6 -0.006998230 0.002852649 -0.019671935 5 6 0.007000943 0.002718696 -0.018860990 6 6 -0.007001845 -0.002786465 0.018874952 7 1 -0.000038435 0.000021462 -0.000011978 8 1 0.000037614 -0.000000784 -0.000047005 9 1 0.000013773 0.000001700 0.000045097 10 1 -0.000012744 0.000026073 -0.000000610 11 1 -0.000004705 0.000033177 -0.000006470 12 1 0.000006255 -0.000018370 -0.000029543 13 1 -0.000020154 -0.000026289 -0.000011345 14 1 -0.000008358 0.000011369 -0.000029252 15 1 0.000000258 -0.000020230 0.000018066 16 1 0.000006998 -0.000001236 0.000005339 ------------------------------------------------------------------- Cartesian Forces: Max 0.019671935 RMS 0.005975683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015360074 RMS 0.002291737 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -6.46D-07 DEPred=-4.64D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 7.74D-03 DXMaxT set to 1.30D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00616 0.01258 0.01684 0.02249 0.02576 Eigenvalues --- 0.03003 0.03266 0.03553 0.04013 0.04286 Eigenvalues --- 0.04929 0.05058 0.05815 0.05887 0.06880 Eigenvalues --- 0.07097 0.08037 0.08409 0.08685 0.09390 Eigenvalues --- 0.09943 0.10413 0.10894 0.11964 0.13227 Eigenvalues --- 0.16688 0.31573 0.32534 0.33675 0.33749 Eigenvalues --- 0.36506 0.37159 0.37229 0.37236 0.37251 Eigenvalues --- 0.37436 0.41154 0.43701 0.45011 0.62321 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.91769595D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25820 -0.12480 -0.30014 0.21328 -0.04654 Iteration 1 RMS(Cart)= 0.00026011 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000116 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72298 0.00167 -0.00019 -0.00007 -0.00026 2.72272 R2 2.56262 -0.00004 0.00011 -0.00016 -0.00005 2.56257 R3 2.06026 0.00000 0.00007 -0.00004 0.00003 2.06029 R4 5.15021 0.00478 0.00138 -0.00018 0.00120 5.15141 R5 2.56338 -0.00040 0.00012 0.00002 0.00015 2.56353 R6 2.05998 0.00001 0.00006 0.00000 0.00006 2.06004 R7 5.15143 0.00188 0.00096 -0.00074 0.00022 5.15165 R8 4.15740 0.01382 0.00000 0.00000 0.00000 4.15740 R9 2.04470 0.00001 -0.00001 0.00002 0.00001 2.04471 R10 4.50746 0.00498 0.00064 0.00023 0.00086 4.50832 R11 2.05051 0.00000 -0.00006 0.00002 -0.00004 2.05047 R12 2.56186 -0.00171 0.00008 0.00000 0.00008 2.56193 R13 2.04578 0.00002 -0.00007 0.00007 -0.00001 2.04577 R14 2.04678 -0.00177 0.00004 -0.00001 0.00003 2.04680 R15 4.18642 0.01536 0.00000 0.00000 0.00000 4.18642 R16 2.04506 0.00003 -0.00001 0.00009 0.00008 2.04514 R17 2.04627 -0.00054 -0.00003 -0.00001 -0.00003 2.04624 R18 2.04426 0.00000 -0.00001 0.00001 0.00000 2.04426 R19 2.04999 -0.00002 -0.00008 0.00000 -0.00008 2.04991 A1 2.12016 0.00135 -0.00001 0.00000 -0.00002 2.12014 A2 2.03953 -0.00033 0.00027 0.00011 0.00038 2.03990 A3 1.76215 -0.00067 -0.00003 0.00000 -0.00003 1.76212 A4 2.11122 -0.00086 -0.00027 -0.00012 -0.00039 2.11083 A5 1.07129 0.00234 -0.00029 0.00008 -0.00021 1.07108 A6 1.74829 -0.00062 0.00012 -0.00018 -0.00006 1.74823 A7 2.11928 0.00144 0.00002 0.00011 0.00013 2.11941 A8 2.03998 0.00001 0.00021 0.00001 0.00022 2.04020 A9 1.77096 -0.00027 0.00010 -0.00004 0.00005 1.77101 A10 2.11143 -0.00134 -0.00023 -0.00015 -0.00038 2.11105 A11 1.74417 -0.00042 -0.00011 -0.00046 -0.00057 1.74360 A12 1.72206 -0.00172 0.00008 -0.00032 -0.00024 1.72182 A13 2.12772 0.00071 0.00004 -0.00006 -0.00002 2.12771 A14 2.14630 -0.00052 0.00012 0.00001 0.00013 2.14643 A15 1.78599 0.00030 0.00033 0.00036 0.00069 1.78668 A16 1.43116 0.00090 0.00008 0.00010 0.00017 1.43133 A17 1.50725 0.00090 0.00035 0.00045 0.00080 1.50804 A18 1.97702 -0.00004 -0.00030 0.00003 -0.00027 1.97675 A19 1.88955 -0.00020 0.00000 0.00011 0.00010 1.88965 A20 1.91721 0.00034 -0.00003 0.00008 0.00005 1.91725 A21 1.50415 0.00108 -0.00004 -0.00008 -0.00012 1.50403 A22 2.13188 0.00012 -0.00016 -0.00003 -0.00019 2.13169 A23 2.12777 0.00072 0.00004 -0.00015 -0.00011 2.12766 A24 1.99179 -0.00031 0.00006 0.00016 0.00021 1.99200 A25 1.91790 -0.00051 0.00000 -0.00006 -0.00006 1.91784 A26 2.13317 0.00011 -0.00014 0.00002 -0.00012 2.13304 A27 2.12847 -0.00005 0.00026 -0.00011 0.00015 2.12863 A28 1.49866 0.00115 -0.00008 0.00012 0.00004 1.49870 A29 1.49689 -0.00178 0.00024 0.00002 0.00027 1.49716 A30 1.99257 0.00025 -0.00017 0.00008 -0.00010 1.99248 A31 1.71490 -0.00215 0.00019 -0.00009 0.00011 1.71500 A32 2.12873 0.00022 0.00003 -0.00009 -0.00006 2.12867 A33 2.14786 0.00004 0.00014 -0.00007 0.00007 2.14792 A34 1.79344 0.00038 -0.00009 -0.00005 -0.00014 1.79330 A35 1.42288 0.00154 -0.00015 0.00018 0.00002 1.42290 A36 1.97668 -0.00014 -0.00016 0.00016 0.00000 1.97668 A37 1.39636 0.00351 -0.00033 0.00004 -0.00030 1.39606 A38 1.40216 0.00237 -0.00040 -0.00005 -0.00046 1.40170 D1 -0.00166 -0.00045 0.00026 0.00009 0.00034 -0.00131 D2 -2.97558 -0.00105 0.00028 0.00030 0.00058 -2.97500 D3 -1.09989 -0.00171 0.00029 -0.00028 0.00002 -1.09987 D4 2.97364 0.00053 0.00012 0.00002 0.00013 2.97378 D5 -0.00028 -0.00007 0.00014 0.00023 0.00037 0.00009 D6 1.87542 -0.00073 0.00015 -0.00035 -0.00019 1.87522 D7 1.09849 0.00178 -0.00010 0.00018 0.00008 1.09857 D8 -1.87544 0.00118 -0.00007 0.00039 0.00032 -1.87512 D9 0.00026 0.00052 -0.00007 -0.00018 -0.00025 0.00001 D10 1.05127 0.00120 -0.00026 0.00006 -0.00020 1.05107 D11 2.98345 0.00021 -0.00022 -0.00010 -0.00032 2.98312 D12 -0.43619 0.00074 -0.00021 -0.00009 -0.00031 -0.43650 D13 -1.91724 0.00012 -0.00017 0.00011 -0.00006 -1.91730 D14 0.01493 -0.00088 -0.00013 -0.00005 -0.00018 0.01475 D15 2.87848 -0.00035 -0.00012 -0.00004 -0.00016 2.87832 D16 -0.43941 0.00135 -0.00004 0.00000 -0.00004 -0.43945 D17 1.49276 0.00035 0.00000 -0.00016 -0.00016 1.49260 D18 -1.92687 0.00088 0.00001 -0.00015 -0.00014 -1.92702 D19 -1.03182 0.00008 0.00022 0.00006 0.00028 -1.03154 D20 1.06277 0.00176 0.00025 0.00005 0.00029 1.06306 D21 -3.12881 0.00086 -0.00010 0.00000 -0.00010 -3.12891 D22 -1.05754 -0.00061 -0.00009 -0.00017 -0.00026 -1.05780 D23 -2.98524 -0.00002 -0.00057 -0.00037 -0.00094 -2.98617 D24 0.44427 -0.00069 0.00006 -0.00026 -0.00019 0.44407 D25 1.90956 0.00016 -0.00007 -0.00038 -0.00045 1.90911 D26 -0.01814 0.00075 -0.00055 -0.00057 -0.00112 -0.01926 D27 -2.87182 0.00007 0.00008 -0.00046 -0.00038 -2.87220 D28 1.03266 -0.00143 0.00001 0.00032 0.00033 1.03300 D29 3.13159 -0.00165 0.00023 0.00016 0.00040 3.13199 D30 0.90931 -0.00088 0.00001 0.00024 0.00025 0.90956 D31 3.05396 -0.00029 -0.00019 0.00019 0.00001 3.05397 D32 3.09961 -0.00067 0.00019 0.00018 0.00038 3.09998 D33 -1.03893 -0.00007 0.00000 0.00014 0.00013 -1.03880 D34 -1.22544 -0.00056 -0.00012 0.00021 0.00009 -1.22536 D35 0.91920 0.00003 -0.00031 0.00016 -0.00016 0.91905 D36 0.00008 0.00045 -0.00007 -0.00028 -0.00035 -0.00026 D37 1.70871 0.00160 -0.00023 -0.00016 -0.00039 1.70832 D38 -1.70419 0.00306 -0.00049 -0.00022 -0.00071 -1.70491 D39 -1.71444 -0.00121 0.00008 -0.00022 -0.00014 -1.71458 D40 -0.00581 -0.00006 -0.00008 -0.00010 -0.00019 -0.00599 D41 2.86447 0.00139 -0.00034 -0.00016 -0.00051 2.86396 D42 1.71105 -0.00345 0.00034 -0.00014 0.00021 1.71125 D43 -2.86351 -0.00229 0.00018 -0.00002 0.00016 -2.86335 D44 0.00677 -0.00084 -0.00008 -0.00008 -0.00016 0.00661 D45 -1.44721 0.00133 -0.00020 -0.00011 -0.00030 -1.44751 D46 1.95724 -0.00079 0.00008 -0.00001 0.00007 1.95731 D47 -0.90841 0.00006 0.00015 0.00015 0.00030 -0.90811 D48 -3.09962 0.00052 0.00008 0.00030 0.00038 -3.09924 D49 1.22778 0.00040 0.00026 0.00010 0.00036 1.22814 D50 -3.05243 -0.00042 0.00033 0.00009 0.00043 -3.05200 D51 1.03954 0.00003 0.00026 0.00024 0.00050 1.04004 D52 -0.91625 -0.00008 0.00044 0.00004 0.00049 -0.91576 D53 1.22990 -0.00074 0.00053 0.00003 0.00056 1.23046 D54 -0.96131 -0.00028 0.00045 0.00018 0.00063 -0.96068 D55 -2.91710 -0.00040 0.00064 -0.00002 0.00062 -2.91648 D56 1.44445 -0.00106 0.00020 -0.00007 0.00012 1.44457 D57 -0.49015 0.00069 0.00000 0.00000 0.00000 -0.49016 D58 -1.94828 0.00027 -0.00005 -0.00013 -0.00018 -1.94846 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001451 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-1.760072D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4409 -DE/DX = 0.0017 ! ! R2 R(1,6) 1.3561 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,14) 2.7254 -DE/DX = 0.0048 ! ! R5 R(2,3) 1.3565 -DE/DX = -0.0004 ! ! R6 R(2,8) 1.0901 -DE/DX = 0.0 ! ! R7 R(2,13) 2.726 -DE/DX = 0.0019 ! ! R8 R(3,4) 2.2 -DE/DX = 0.0138 ! ! R9 R(3,9) 1.082 -DE/DX = 0.0 ! ! R10 R(3,13) 2.3852 -DE/DX = 0.005 ! ! R11 R(3,16) 1.0851 -DE/DX = 0.0 ! ! R12 R(4,5) 1.3557 -DE/DX = -0.0017 ! ! R13 R(4,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(4,13) 1.0831 -DE/DX = -0.0018 ! ! R15 R(5,6) 2.2154 -DE/DX = 0.0154 ! ! R16 R(5,11) 1.0822 -DE/DX = 0.0 ! ! R17 R(5,14) 1.0828 -DE/DX = -0.0005 ! ! R18 R(6,12) 1.0818 -DE/DX = 0.0 ! ! R19 R(6,15) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.4759 -DE/DX = 0.0014 ! ! A2 A(2,1,7) 116.8562 -DE/DX = -0.0003 ! ! A3 A(2,1,14) 100.9637 -DE/DX = -0.0007 ! ! A4 A(6,1,7) 120.9639 -DE/DX = -0.0009 ! ! A5 A(6,1,14) 61.3805 -DE/DX = 0.0023 ! ! A6 A(7,1,14) 100.1696 -DE/DX = -0.0006 ! ! A7 A(1,2,3) 121.426 -DE/DX = 0.0014 ! ! A8 A(1,2,8) 116.8821 -DE/DX = 0.0 ! ! A9 A(1,2,13) 101.4687 -DE/DX = -0.0003 ! ! A10 A(3,2,8) 120.9759 -DE/DX = -0.0013 ! ! A11 A(8,2,13) 99.9337 -DE/DX = -0.0004 ! ! A12 A(2,3,4) 98.6667 -DE/DX = -0.0017 ! ! A13 A(2,3,9) 121.9097 -DE/DX = 0.0007 ! ! A14 A(2,3,16) 122.9741 -DE/DX = -0.0005 ! ! A15 A(4,3,9) 102.33 -DE/DX = 0.0003 ! ! A16 A(4,3,16) 81.9994 -DE/DX = 0.0009 ! ! A17 A(9,3,13) 86.3589 -DE/DX = 0.0009 ! ! A18 A(9,3,16) 113.2749 -DE/DX = 0.0 ! ! A19 A(13,3,16) 108.2631 -DE/DX = -0.0002 ! ! A20 A(3,4,5) 109.848 -DE/DX = 0.0003 ! ! A21 A(3,4,10) 86.1814 -DE/DX = 0.0011 ! ! A22 A(5,4,10) 122.1474 -DE/DX = 0.0001 ! ! A23 A(5,4,13) 121.9123 -DE/DX = 0.0007 ! ! A24 A(10,4,13) 114.121 -DE/DX = -0.0003 ! ! A25 A(4,5,6) 109.8874 -DE/DX = -0.0005 ! ! A26 A(4,5,11) 122.2215 -DE/DX = 0.0001 ! ! A27 A(4,5,14) 121.9526 -DE/DX = 0.0 ! ! A28 A(6,5,11) 85.867 -DE/DX = 0.0012 ! ! A29 A(6,5,14) 85.7655 -DE/DX = -0.0018 ! ! A30 A(11,5,14) 114.166 -DE/DX = 0.0002 ! ! A31 A(1,6,5) 98.2563 -DE/DX = -0.0022 ! ! A32 A(1,6,12) 121.9675 -DE/DX = 0.0002 ! ! A33 A(1,6,15) 123.0632 -DE/DX = 0.0 ! ! A34 A(5,6,12) 102.7566 -DE/DX = 0.0004 ! ! A35 A(5,6,15) 81.5248 -DE/DX = 0.0015 ! ! A36 A(12,6,15) 113.2552 -DE/DX = -0.0001 ! ! A37 A(2,13,4) 80.0053 -DE/DX = 0.0035 ! ! A38 A(1,14,5) 80.3378 -DE/DX = 0.0024 ! ! D1 D(6,1,2,3) -0.0949 -DE/DX = -0.0005 ! ! D2 D(6,1,2,8) -170.4882 -DE/DX = -0.0011 ! ! D3 D(6,1,2,13) -63.0188 -DE/DX = -0.0017 ! ! D4 D(7,1,2,3) 170.3773 -DE/DX = 0.0005 ! ! D5 D(7,1,2,8) -0.016 -DE/DX = -0.0001 ! ! D6 D(7,1,2,13) 107.4534 -DE/DX = -0.0007 ! ! D7 D(14,1,2,3) 62.9387 -DE/DX = 0.0018 ! ! D8 D(14,1,2,8) -107.4546 -DE/DX = 0.0012 ! ! D9 D(14,1,2,13) 0.0148 -DE/DX = 0.0005 ! ! D10 D(2,1,6,5) 60.2333 -DE/DX = 0.0012 ! ! D11 D(2,1,6,12) 170.9389 -DE/DX = 0.0002 ! ! D12 D(2,1,6,15) -24.9919 -DE/DX = 0.0007 ! ! D13 D(7,1,6,5) -109.85 -DE/DX = 0.0001 ! ! D14 D(7,1,6,12) 0.8555 -DE/DX = -0.0009 ! ! D15 D(7,1,6,15) 164.9247 -DE/DX = -0.0003 ! ! D16 D(14,1,6,5) -25.1766 -DE/DX = 0.0013 ! ! D17 D(14,1,6,12) 85.529 -DE/DX = 0.0004 ! ! D18 D(14,1,6,15) -110.4018 -DE/DX = 0.0009 ! ! D19 D(2,1,14,5) -59.1187 -DE/DX = 0.0001 ! ! D20 D(6,1,14,5) 60.8923 -DE/DX = 0.0018 ! ! D21 D(7,1,14,5) -179.2675 -DE/DX = 0.0009 ! ! D22 D(1,2,3,4) -60.5924 -DE/DX = -0.0006 ! ! D23 D(1,2,3,9) -171.0415 -DE/DX = 0.0 ! ! D24 D(1,2,3,16) 25.4547 -DE/DX = -0.0007 ! ! D25 D(8,2,3,4) 109.4098 -DE/DX = 0.0002 ! ! D26 D(8,2,3,9) -1.0392 -DE/DX = 0.0007 ! ! D27 D(8,2,3,16) -164.5431 -DE/DX = 0.0001 ! ! D28 D(1,2,13,4) 59.1672 -DE/DX = -0.0014 ! ! D29 D(8,2,13,4) 179.4271 -DE/DX = -0.0016 ! ! D30 D(2,3,4,5) 52.0996 -DE/DX = -0.0009 ! ! D31 D(2,3,4,10) 174.9788 -DE/DX = -0.0003 ! ! D32 D(9,3,4,5) 177.5944 -DE/DX = -0.0007 ! ! D33 D(9,3,4,10) -59.5264 -DE/DX = -0.0001 ! ! D34 D(16,3,4,5) -70.2127 -DE/DX = -0.0006 ! ! D35 D(16,3,4,10) 52.6665 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) 0.0046 -DE/DX = 0.0004 ! ! D37 D(3,4,5,11) 97.9019 -DE/DX = 0.0016 ! ! D38 D(3,4,5,14) -97.6432 -DE/DX = 0.0031 ! ! D39 D(10,4,5,6) -98.23 -DE/DX = -0.0012 ! ! D40 D(10,4,5,11) -0.3327 -DE/DX = -0.0001 ! ! D41 D(10,4,5,14) 164.1222 -DE/DX = 0.0014 ! ! D42 D(13,4,5,6) 98.0357 -DE/DX = -0.0035 ! ! D43 D(13,4,5,11) -164.067 -DE/DX = -0.0023 ! ! D44 D(13,4,5,14) 0.3879 -DE/DX = -0.0008 ! ! D45 D(5,4,13,2) -82.9191 -DE/DX = 0.0013 ! ! D46 D(10,4,13,2) 112.1413 -DE/DX = -0.0008 ! ! D47 D(4,5,6,1) -52.0479 -DE/DX = 0.0001 ! ! D48 D(4,5,6,12) -177.5952 -DE/DX = 0.0005 ! ! D49 D(4,5,6,15) 70.3463 -DE/DX = 0.0004 ! ! D50 D(11,5,6,1) -174.8914 -DE/DX = -0.0004 ! ! D51 D(11,5,6,12) 59.5613 -DE/DX = 0.0 ! ! D52 D(11,5,6,15) -52.4972 -DE/DX = -0.0001 ! ! D53 D(14,5,6,1) 70.4681 -DE/DX = -0.0007 ! ! D54 D(14,5,6,12) -55.0791 -DE/DX = -0.0003 ! ! D55 D(14,5,6,15) -167.1376 -DE/DX = -0.0004 ! ! D56 D(4,5,14,1) 82.7608 -DE/DX = -0.0011 ! ! D57 D(6,5,14,1) -28.0836 -DE/DX = 0.0007 ! ! D58 D(11,5,14,1) -111.628 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041979 0.445148 0.353283 2 6 0 2.482912 0.444183 0.357076 3 6 0 3.191741 1.558773 0.048370 4 6 0 2.458931 1.859812 -2.004036 5 6 0 1.103287 1.861403 -2.013158 6 6 0 0.335477 1.560272 0.042955 7 1 0 0.548547 -0.521948 0.452658 8 1 0 2.974891 -0.523195 0.459280 9 1 0 4.264501 1.534105 -0.090608 10 1 0 3.036023 2.775735 -1.998460 11 1 0 0.527306 2.777588 -2.010027 12 1 0 -0.736127 1.537150 -0.103232 13 1 0 3.032179 0.977015 -2.259332 14 1 0 0.530908 0.978819 -2.270011 15 1 0 0.729583 2.563589 0.164804 16 1 0 2.798638 2.562309 0.174035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440938 0.000000 3 C 2.440206 1.356484 0.000000 4 C 3.092891 2.753077 2.200001 0.000000 5 C 2.758546 3.087052 2.950105 1.355676 0.000000 6 C 1.356079 2.440452 2.856269 2.964617 2.215358 7 H 1.090242 2.164328 3.388115 3.918890 3.473953 8 H 2.164503 1.090096 2.133181 3.465958 3.911797 9 H 3.430381 2.135980 1.082007 2.650920 3.714378 10 H 3.865041 3.360151 2.386369 1.082581 2.138150 11 H 3.360118 3.856469 3.580743 2.138580 1.082201 12 H 2.136009 3.430550 3.930852 3.731697 2.671404 13 H 3.327090 2.726021 2.385244 1.083107 2.136204 14 H 2.725375 3.316285 3.576488 2.136390 1.082841 15 H 2.149629 2.757356 2.661848 2.861785 2.318672 16 H 2.756872 2.149335 1.085083 2.313632 2.854697 6 7 8 9 10 6 C 0.000000 7 H 2.132815 0.000000 8 H 3.388314 2.426353 0.000000 9 H 3.931381 4.281450 2.489569 0.000000 10 H 3.596898 4.803148 4.114263 2.586640 0.000000 11 H 2.394450 4.117306 4.794092 4.381444 2.508744 12 H 1.081777 2.489837 4.281716 5.000645 4.399443 13 H 3.593454 3.971172 3.105601 2.555843 1.817543 14 H 2.392925 3.108946 3.959562 4.358654 3.094874 15 H 1.084809 3.104219 3.828363 3.690626 3.169288 16 H 2.662409 3.827947 3.103669 1.809971 2.195823 11 12 13 14 15 11 H 0.000000 12 H 2.602079 0.000000 13 H 3.094932 4.377516 0.000000 14 H 1.817463 2.571389 2.501294 0.000000 15 H 2.194676 1.809344 3.700757 2.911923 0.000000 16 H 3.158389 3.690852 2.913584 3.690989 2.069076 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 -1.285052 0.665790 -0.294746 2 6 0 -1.218895 -0.773628 -0.293389 3 6 0 -0.359943 -1.441399 0.516754 4 6 0 1.529344 -0.616099 -0.251022 5 6 0 1.472245 0.738370 -0.254490 6 6 0 -0.493107 1.411764 0.514757 7 1 0 -1.878796 1.130800 -1.082059 8 1 0 -1.767410 -1.292994 -1.079328 9 1 0 -0.200091 -2.507678 0.426001 10 1 0 2.010816 -1.170319 0.544595 11 1 0 1.900011 1.335973 0.539894 12 1 0 -0.430302 2.487664 0.421294 13 1 0 1.336137 -1.199590 -1.142834 14 1 0 1.224902 1.299226 -1.147131 15 1 0 -0.077299 1.037583 1.444222 16 1 0 0.014478 -1.029453 1.448158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3361710 3.7639872 2.3989913 ********************************************************************** 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 -- -1.05865 -0.95802 -0.93350 -0.80525 -0.75252 Alpha occ. eigenvalues -- -0.66047 -0.62069 -0.58878 -0.53688 -0.51523 Alpha occ. eigenvalues -- -0.50770 -0.46086 -0.45509 -0.43924 -0.42897 Alpha occ. eigenvalues -- -0.33602 -0.33337 Alpha virt. eigenvalues -- 0.01642 0.03829 0.09232 0.17651 0.19506 Alpha virt. eigenvalues -- 0.20991 0.21540 0.21697 0.21986 0.22173 Alpha virt. eigenvalues -- 0.22885 0.23605 0.23721 0.23871 0.24638 Alpha virt. eigenvalues -- 0.24644 0.24902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142785 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.281635 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287197 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.288257 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.284322 7 H 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 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863080 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862873 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861900 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861559 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861548 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861690 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854516 0.000000 0.000000 0.000000 14 H 0.000000 0.854450 0.000000 0.000000 15 H 0.000000 0.000000 0.847046 0.000000 16 H 0.000000 0.000000 0.000000 0.847142 Mulliken charges: 1 1 C -0.140000 2 C -0.142785 3 C -0.281635 4 C -0.287197 5 C -0.288257 6 C -0.284322 7 H 0.136920 8 H 0.137127 9 H 0.138100 10 H 0.138441 11 H 0.138452 12 H 0.138310 13 H 0.145484 14 H 0.145550 15 H 0.152954 16 H 0.152858 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003080 2 C -0.005658 3 C 0.009323 4 C -0.003271 5 C -0.004255 6 C 0.006942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3095 Y= 0.0038 Z= 0.1312 Tot= 0.3362 N-N= 1.436023135161D+02 E-N=-2.451821175064D+02 KE=-2.102388508305D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C6H10|AMS1015|05-Feb-2018 |0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,1.0419793184,0.4451484748,0.3532827868 |C,2.4829123231,0.4441830743,0.357075952|C,3.1917408317,1.5587732883,0 .0483699179|C,2.4589308912,1.8598122835,-2.0040359465|C,1.103286819,1. 8614033544,-2.0131579501|C,0.3354769966,1.5602723518,0.0429548068|H,0. 5485472842,-0.5219484958,0.4526583459|H,2.9748910281,-0.5231949677,0.4 592797386|H,4.2645013916,1.5341053134,-0.0906078955|H,3.0360227298,2.7 757350515,-1.9984602366|H,0.5273056084,2.7775878212,-2.0100267522|H,-0 .736127126,1.537149829,-0.103232011|H,3.0321788639,0.9770146212,-2.259 3315041|H,0.53090796,0.9788194298,-2.2700111363|H,0.729582876,2.563589 1233,0.1648043536|H,2.798637694,2.5623086569,0.1740347006||Version=EM6 4W-G09RevD.01|State=1-A|HF=0.1080971|RMSD=9.201e-009|RMSF=5.976e-003|D ipole=0.0044424,0.1056254,-0.0794745|PG=C01 [X(C6H10)]||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 16:47:08 2018. 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\ams1015\3rd Year Comp Labs\Exercise 1\Min_GS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0419793184,0.4451484748,0.3532827868 C,0,2.4829123231,0.4441830743,0.357075952 C,0,3.1917408317,1.5587732883,0.0483699179 C,0,2.4589308912,1.8598122835,-2.0040359465 C,0,1.103286819,1.8614033544,-2.0131579501 C,0,0.3354769966,1.5602723518,0.0429548068 H,0,0.5485472842,-0.5219484958,0.4526583459 H,0,2.9748910281,-0.5231949677,0.4592797386 H,0,4.2645013916,1.5341053134,-0.0906078955 H,0,3.0360227298,2.7757350515,-1.9984602366 H,0,0.5273056084,2.7775878212,-2.0100267522 H,0,-0.736127126,1.537149829,-0.103232011 H,0,3.0321788639,0.9770146212,-2.2593315041 H,0,0.53090796,0.9788194298,-2.2700111363 H,0,0.729582876,2.5635891233,0.1648043536 H,0,2.798637694,2.5623086569,0.1740347006 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4409 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3561 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.7254 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3565 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0901 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.726 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.2 frozen, calculate D2E/DX2 analyt! ! R9 R(3,9) 1.082 calculate D2E/DX2 analytically ! ! R10 R(3,13) 2.3852 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.0851 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.3557 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(4,13) 1.0831 calculate D2E/DX2 analytically ! ! R15 R(5,6) 2.2154 frozen, calculate D2E/DX2 analyt! ! R16 R(5,11) 1.0822 calculate D2E/DX2 analytically ! ! R17 R(5,14) 1.0828 calculate D2E/DX2 analytically ! ! R18 R(6,12) 1.0818 calculate D2E/DX2 analytically ! ! R19 R(6,15) 1.0848 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.4759 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.8562 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 100.9637 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 120.9639 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 61.3805 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 100.1696 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.426 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 116.8821 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 101.4687 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 120.9759 calculate D2E/DX2 analytically ! ! A11 A(8,2,13) 99.9337 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 98.6667 calculate D2E/DX2 analytically ! ! A13 A(2,3,9) 121.9097 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 122.9741 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 102.33 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 81.9994 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 86.3589 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 113.2749 calculate D2E/DX2 analytically ! ! A19 A(13,3,16) 108.2631 calculate D2E/DX2 analytically ! ! A20 A(3,4,5) 109.848 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 86.1814 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 122.1474 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 121.9123 calculate D2E/DX2 analytically ! ! A24 A(10,4,13) 114.121 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 109.8874 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 122.2215 calculate D2E/DX2 analytically ! ! A27 A(4,5,14) 121.9526 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 85.867 calculate D2E/DX2 analytically ! ! A29 A(6,5,14) 85.7655 calculate D2E/DX2 analytically ! ! A30 A(11,5,14) 114.166 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 98.2563 calculate D2E/DX2 analytically ! ! A32 A(1,6,12) 121.9675 calculate D2E/DX2 analytically ! ! A33 A(1,6,15) 123.0632 calculate D2E/DX2 analytically ! ! A34 A(5,6,12) 102.7566 calculate D2E/DX2 analytically ! ! A35 A(5,6,15) 81.5248 calculate D2E/DX2 analytically ! ! A36 A(12,6,15) 113.2552 calculate D2E/DX2 analytically ! ! A37 A(2,13,4) 80.0053 calculate D2E/DX2 analytically ! ! A38 A(1,14,5) 80.3378 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0949 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.4882 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -63.0188 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 170.3773 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.016 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 107.4534 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 62.9387 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,8) -107.4546 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,13) 0.0148 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 60.2333 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 170.9389 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,15) -24.9919 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -109.85 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 0.8555 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,15) 164.9247 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,5) -25.1766 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,12) 85.529 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,15) -110.4018 calculate D2E/DX2 analytically ! ! D19 D(2,1,14,5) -59.1187 calculate D2E/DX2 analytically ! ! D20 D(6,1,14,5) 60.8923 calculate D2E/DX2 analytically ! ! D21 D(7,1,14,5) -179.2675 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -60.5924 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,9) -171.0415 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,16) 25.4547 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) 109.4098 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,9) -1.0392 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,16) -164.5431 calculate D2E/DX2 analytically ! ! D28 D(1,2,13,4) 59.1672 calculate D2E/DX2 analytically ! ! D29 D(8,2,13,4) 179.4271 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,5) 52.0996 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,10) 174.9788 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) 177.5944 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -59.5264 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,5) -70.2127 calculate D2E/DX2 analytically ! ! D35 D(16,3,4,10) 52.6665 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,6) 0.0046 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,11) 97.9019 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,14) -97.6432 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,6) -98.23 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,11) -0.3327 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,14) 164.1222 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,6) 98.0357 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,11) -164.067 calculate D2E/DX2 analytically ! ! D44 D(13,4,5,14) 0.3879 calculate D2E/DX2 analytically ! ! D45 D(5,4,13,2) -82.9191 calculate D2E/DX2 analytically ! ! D46 D(10,4,13,2) 112.1413 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -52.0479 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -177.5952 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,15) 70.3463 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -174.8914 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 59.5613 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,15) -52.4972 calculate D2E/DX2 analytically ! ! D53 D(14,5,6,1) 70.4681 calculate D2E/DX2 analytically ! ! D54 D(14,5,6,12) -55.0791 calculate D2E/DX2 analytically ! ! D55 D(14,5,6,15) -167.1376 calculate D2E/DX2 analytically ! ! D56 D(4,5,14,1) 82.7608 calculate D2E/DX2 analytically ! ! D57 D(6,5,14,1) -28.0836 calculate D2E/DX2 analytically ! ! D58 D(11,5,14,1) -111.628 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 1.041979 0.445148 0.353283 2 6 0 2.482912 0.444183 0.357076 3 6 0 3.191741 1.558773 0.048370 4 6 0 2.458931 1.859812 -2.004036 5 6 0 1.103287 1.861403 -2.013158 6 6 0 0.335477 1.560272 0.042955 7 1 0 0.548547 -0.521948 0.452658 8 1 0 2.974891 -0.523195 0.459280 9 1 0 4.264501 1.534105 -0.090608 10 1 0 3.036023 2.775735 -1.998460 11 1 0 0.527306 2.777588 -2.010027 12 1 0 -0.736127 1.537150 -0.103232 13 1 0 3.032179 0.977015 -2.259332 14 1 0 0.530908 0.978819 -2.270011 15 1 0 0.729583 2.563589 0.164804 16 1 0 2.798638 2.562309 0.174035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440938 0.000000 3 C 2.440206 1.356484 0.000000 4 C 3.092891 2.753077 2.200001 0.000000 5 C 2.758546 3.087052 2.950105 1.355676 0.000000 6 C 1.356079 2.440452 2.856269 2.964617 2.215358 7 H 1.090242 2.164328 3.388115 3.918890 3.473953 8 H 2.164503 1.090096 2.133181 3.465958 3.911797 9 H 3.430381 2.135980 1.082007 2.650920 3.714378 10 H 3.865041 3.360151 2.386369 1.082581 2.138150 11 H 3.360118 3.856469 3.580743 2.138580 1.082201 12 H 2.136009 3.430550 3.930852 3.731697 2.671404 13 H 3.327090 2.726021 2.385244 1.083107 2.136204 14 H 2.725375 3.316285 3.576488 2.136390 1.082841 15 H 2.149629 2.757356 2.661848 2.861785 2.318672 16 H 2.756872 2.149335 1.085083 2.313632 2.854697 6 7 8 9 10 6 C 0.000000 7 H 2.132815 0.000000 8 H 3.388314 2.426353 0.000000 9 H 3.931381 4.281450 2.489569 0.000000 10 H 3.596898 4.803148 4.114263 2.586640 0.000000 11 H 2.394450 4.117306 4.794092 4.381444 2.508744 12 H 1.081777 2.489837 4.281716 5.000645 4.399443 13 H 3.593454 3.971172 3.105601 2.555843 1.817543 14 H 2.392925 3.108946 3.959562 4.358654 3.094874 15 H 1.084809 3.104219 3.828363 3.690626 3.169288 16 H 2.662409 3.827947 3.103669 1.809971 2.195823 11 12 13 14 15 11 H 0.000000 12 H 2.602079 0.000000 13 H 3.094932 4.377516 0.000000 14 H 1.817463 2.571389 2.501294 0.000000 15 H 2.194676 1.809344 3.700757 2.911923 0.000000 16 H 3.158389 3.690852 2.913584 3.690989 2.069076 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 -1.285052 0.665790 -0.294746 2 6 0 -1.218895 -0.773628 -0.293389 3 6 0 -0.359943 -1.441399 0.516754 4 6 0 1.529344 -0.616099 -0.251022 5 6 0 1.472245 0.738370 -0.254490 6 6 0 -0.493107 1.411764 0.514757 7 1 0 -1.878796 1.130800 -1.082059 8 1 0 -1.767410 -1.292994 -1.079328 9 1 0 -0.200091 -2.507678 0.426001 10 1 0 2.010816 -1.170319 0.544595 11 1 0 1.900011 1.335973 0.539894 12 1 0 -0.430302 2.487664 0.421294 13 1 0 1.336137 -1.199590 -1.142834 14 1 0 1.224902 1.299226 -1.147131 15 1 0 -0.077299 1.037583 1.444222 16 1 0 0.014478 -1.029453 1.448158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3361710 3.7639872 2.3989913 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 143.6023135161 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\ams1015\3rd Year Comp Labs\Exercise 1\Min_GS.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) = 0.108097129881 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -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=3.35D-01 Max=3.44D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.98D-02 Max=2.29D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.99D-03 Max=4.59D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.11D-03 Max=7.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.15D-04 Max=7.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.91D-05 Max=1.31D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=3.79D-06 Max=3.32D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=8.89D-07 Max=6.61D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 7 RMS=1.55D-07 Max=7.72D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=2.27D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.23D-09 Max=1.09D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 50.20 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 -- -1.05865 -0.95802 -0.93350 -0.80525 -0.75252 Alpha occ. eigenvalues -- -0.66047 -0.62069 -0.58878 -0.53688 -0.51523 Alpha occ. eigenvalues -- -0.50770 -0.46086 -0.45509 -0.43924 -0.42897 Alpha occ. eigenvalues -- -0.33602 -0.33337 Alpha virt. eigenvalues -- 0.01642 0.03829 0.09232 0.17651 0.19506 Alpha virt. eigenvalues -- 0.20991 0.21540 0.21697 0.21986 0.22173 Alpha virt. eigenvalues -- 0.22885 0.23605 0.23721 0.23871 0.24638 Alpha virt. eigenvalues -- 0.24644 0.24902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142785 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.281635 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287197 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.288257 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.284322 7 H 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 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863080 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862873 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861900 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861559 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861548 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861690 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854516 0.000000 0.000000 0.000000 14 H 0.000000 0.854450 0.000000 0.000000 15 H 0.000000 0.000000 0.847046 0.000000 16 H 0.000000 0.000000 0.000000 0.847142 Mulliken charges: 1 1 C -0.140000 2 C -0.142785 3 C -0.281635 4 C -0.287197 5 C -0.288257 6 C -0.284322 7 H 0.136920 8 H 0.137127 9 H 0.138100 10 H 0.138441 11 H 0.138452 12 H 0.138310 13 H 0.145484 14 H 0.145550 15 H 0.152954 16 H 0.152858 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003080 2 C -0.005658 3 C 0.009323 4 C -0.003271 5 C -0.004255 6 C 0.006942 APT charges: 1 1 C -0.174015 2 C -0.181932 3 C -0.276598 4 C -0.300509 5 C -0.302116 6 C -0.282715 7 H 0.152934 8 H 0.153878 9 H 0.170390 10 H 0.156384 11 H 0.156407 12 H 0.170328 13 H 0.143351 14 H 0.143355 15 H 0.135760 16 H 0.135091 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021080 2 C -0.028054 3 C 0.028883 4 C -0.000774 5 C -0.002354 6 C 0.023372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3095 Y= 0.0038 Z= 0.1312 Tot= 0.3362 N-N= 1.436023135161D+02 E-N=-2.451821175091D+02 KE=-2.102388508124D+01 Exact polarizability: 50.396 -0.697 66.510 12.400 0.585 33.702 Approx polarizability: 39.346 -0.685 56.750 12.633 0.575 26.008 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 --- -378.3950 -96.0864 -88.2235 -44.5873 -0.0149 0.0108 Low frequencies --- 0.0454 102.1288 211.0025 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.5888446 4.1483091 3.9273003 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 -- -378.3927 96.3736 209.4387 Red. masses -- 7.4844 2.0352 3.9438 Frc consts -- 0.6314 0.0111 0.1019 IR Inten -- 10.5849 0.2383 0.9882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.01 0.01 0.02 0.05 0.13 -0.07 -0.06 2 6 -0.01 -0.06 0.01 -0.01 0.02 -0.05 -0.12 -0.08 0.06 3 6 -0.33 -0.15 0.12 -0.04 -0.04 -0.07 -0.19 -0.15 0.06 4 6 0.36 0.08 -0.13 0.06 0.02 0.18 -0.06 0.21 -0.02 5 6 0.36 -0.05 -0.13 -0.06 0.01 -0.18 0.04 0.21 0.02 6 6 -0.33 0.12 0.11 0.05 -0.04 0.07 0.20 -0.13 -0.06 7 1 0.01 -0.04 -0.07 -0.01 0.08 0.10 0.27 -0.03 -0.14 8 1 0.01 0.05 -0.08 0.01 0.08 -0.10 -0.26 -0.05 0.13 9 1 -0.33 -0.14 0.16 -0.05 -0.04 -0.14 -0.29 -0.16 0.08 10 1 0.01 -0.03 0.00 0.04 0.28 0.36 -0.16 0.14 -0.01 11 1 0.01 0.03 0.00 -0.07 0.27 -0.36 0.14 0.15 0.01 12 1 -0.35 0.12 0.17 0.05 -0.03 0.14 0.31 -0.14 -0.08 13 1 -0.02 -0.03 0.03 0.18 -0.23 0.32 -0.19 0.24 0.00 14 1 -0.02 0.03 0.03 -0.16 -0.25 -0.32 0.17 0.26 0.00 15 1 0.12 0.04 -0.13 0.08 -0.10 0.03 0.03 -0.15 0.02 16 1 0.13 -0.02 -0.13 -0.07 -0.11 -0.03 -0.02 -0.15 -0.02 4 5 6 A A A Frequencies -- 240.6104 325.6641 343.1845 Red. masses -- 2.8796 2.7161 1.8872 Frc consts -- 0.0982 0.1697 0.1310 IR Inten -- 0.7033 0.8266 0.7411 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.01 -0.09 -0.12 -0.01 -0.05 0.10 0.02 -0.10 2 6 0.16 0.00 -0.09 -0.11 0.00 -0.05 -0.11 0.01 0.10 3 6 -0.05 0.05 0.17 0.00 0.23 0.03 0.05 0.02 -0.06 4 6 -0.11 -0.01 -0.08 0.09 0.00 0.00 0.11 -0.02 -0.02 5 6 -0.11 -0.01 -0.09 0.09 0.01 0.00 -0.10 -0.03 0.02 6 6 -0.05 -0.05 0.17 0.02 -0.23 0.03 -0.05 0.01 0.06 7 1 0.37 0.04 -0.22 -0.15 0.10 0.06 0.40 0.01 -0.33 8 1 0.36 -0.01 -0.21 -0.12 -0.11 0.04 -0.41 -0.03 0.34 9 1 -0.05 0.04 0.32 0.11 0.23 0.28 -0.06 0.00 -0.03 10 1 -0.08 -0.01 -0.11 0.11 0.00 -0.02 0.18 0.02 -0.03 11 1 -0.08 0.00 -0.11 0.12 0.01 -0.02 -0.18 0.01 0.03 12 1 -0.05 -0.04 0.32 0.12 -0.22 0.28 0.07 0.00 0.03 13 1 -0.15 -0.01 -0.07 0.04 0.00 0.01 0.17 -0.05 -0.01 14 1 -0.16 -0.01 -0.07 0.05 0.01 0.01 -0.16 -0.06 0.01 15 1 -0.16 -0.16 0.18 0.02 -0.48 -0.06 -0.30 0.00 0.17 16 1 -0.17 0.15 0.17 -0.04 0.48 -0.05 0.29 0.04 -0.17 7 8 9 A A A Frequencies -- 467.8239 578.5495 582.8468 Red. masses -- 3.4878 2.3700 1.0641 Frc consts -- 0.4497 0.4674 0.2130 IR Inten -- 5.0330 1.5796 1.3069 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.05 -0.12 0.12 -0.14 0.01 0.00 -0.02 2 6 -0.05 -0.02 0.05 0.11 0.13 0.14 0.01 0.00 -0.02 3 6 0.14 0.02 -0.10 0.04 -0.09 0.06 0.00 -0.01 -0.01 4 6 -0.26 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.04 5 6 0.26 0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.04 6 6 -0.15 0.01 0.10 -0.03 -0.09 -0.06 0.00 0.01 -0.01 7 1 0.22 -0.05 -0.20 -0.18 0.04 -0.11 -0.02 0.00 0.01 8 1 -0.21 -0.07 0.20 0.18 0.06 0.11 -0.04 0.00 0.01 9 1 0.16 0.02 -0.15 -0.17 -0.10 -0.29 -0.05 -0.02 0.03 10 1 -0.31 0.00 0.15 0.02 0.00 -0.01 0.43 -0.01 -0.23 11 1 0.32 0.03 -0.16 0.03 0.00 -0.02 0.44 0.04 -0.23 12 1 -0.17 0.01 0.15 0.18 -0.08 0.29 -0.06 0.02 0.02 13 1 -0.31 -0.01 0.11 -0.04 0.00 0.01 -0.47 0.00 0.13 14 1 0.32 0.01 -0.12 -0.02 0.00 0.01 -0.48 -0.04 0.14 15 1 -0.10 -0.03 0.05 -0.12 -0.48 -0.16 0.06 0.02 -0.04 16 1 0.10 -0.03 -0.05 0.16 -0.47 0.15 0.05 0.01 -0.04 10 11 12 A A A Frequencies -- 658.9328 772.2141 845.4328 Red. masses -- 1.1272 1.2449 1.0452 Frc consts -- 0.2883 0.4374 0.4401 IR Inten -- 25.0276 0.0514 12.7317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.04 0.08 -0.01 -0.05 0.00 0.00 0.00 2 6 -0.05 0.00 0.03 -0.08 -0.02 0.05 0.00 0.00 0.00 3 6 -0.01 0.02 0.01 -0.02 0.02 0.02 0.00 0.00 0.00 4 6 0.03 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 0.04 5 6 0.03 0.00 -0.02 -0.02 -0.01 0.01 0.02 0.00 0.04 6 6 -0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 0.00 0.00 7 1 0.28 -0.02 -0.22 -0.02 -0.01 0.02 -0.03 0.00 0.02 8 1 0.27 0.05 -0.23 0.04 -0.01 -0.04 -0.03 0.00 0.02 9 1 0.33 0.09 -0.29 0.42 0.11 -0.35 0.00 0.00 0.00 10 1 0.10 -0.01 -0.06 0.03 -0.01 -0.02 -0.13 -0.43 -0.22 11 1 0.10 0.01 -0.06 -0.03 -0.01 0.02 -0.18 0.42 -0.21 12 1 0.35 -0.06 -0.30 -0.42 0.07 0.34 0.00 0.00 0.00 13 1 -0.06 0.01 0.00 0.05 0.02 -0.03 -0.05 0.42 -0.26 14 1 -0.06 -0.02 0.00 -0.05 0.02 0.03 0.00 -0.42 -0.26 15 1 -0.32 0.10 0.19 0.35 -0.09 -0.21 -0.01 -0.01 0.01 16 1 -0.29 -0.12 0.18 -0.35 -0.13 0.21 -0.01 0.00 0.01 13 14 15 A A A Frequencies -- 911.8626 942.2804 945.4666 Red. masses -- 1.3237 1.2051 1.0400 Frc consts -- 0.6485 0.6304 0.5478 IR Inten -- 3.0744 30.0295 0.3351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.06 -0.01 -0.06 0.02 0.00 0.00 2 6 0.01 -0.06 0.00 0.05 0.02 -0.06 -0.01 0.00 0.00 3 6 0.00 -0.10 -0.02 -0.03 0.01 0.04 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.03 5 6 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.03 6 6 -0.01 0.10 -0.02 -0.03 -0.01 0.04 0.00 0.00 0.00 7 1 -0.10 -0.05 0.02 -0.43 0.06 0.36 -0.08 0.01 0.08 8 1 -0.10 0.04 0.02 -0.42 -0.10 0.36 0.06 0.02 -0.06 9 1 0.48 -0.02 0.26 0.15 0.05 -0.22 0.01 0.00 -0.03 10 1 -0.07 0.00 0.04 0.02 0.02 0.00 0.46 0.03 -0.23 11 1 -0.07 -0.01 0.04 0.04 -0.02 -0.01 -0.45 -0.02 0.23 12 1 0.48 0.06 0.26 0.15 -0.04 -0.21 0.00 0.00 0.02 13 1 -0.09 0.00 0.03 0.02 -0.02 0.00 -0.45 -0.03 0.14 14 1 -0.09 0.00 0.03 0.00 0.02 0.00 0.44 0.02 -0.14 15 1 -0.13 -0.36 -0.11 -0.24 0.11 0.17 -0.06 -0.02 0.02 16 1 -0.17 0.35 -0.11 -0.23 -0.13 0.17 0.05 -0.01 -0.02 16 17 18 A A A Frequencies -- 981.3770 1005.7876 1043.5379 Red. masses -- 1.4541 1.0897 1.5347 Frc consts -- 0.8251 0.6495 0.9847 IR Inten -- 0.1831 5.5889 11.7710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 0.08 -0.02 -0.01 0.01 0.01 -0.06 0.08 2 6 0.11 0.03 -0.08 -0.02 0.01 0.01 -0.01 -0.06 -0.08 3 6 -0.03 -0.02 0.03 0.02 -0.04 -0.02 -0.03 0.10 0.05 4 6 0.01 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 5 6 -0.01 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 0.01 6 6 0.03 -0.02 -0.03 0.02 0.04 -0.02 0.02 0.10 -0.05 7 1 0.49 0.00 -0.39 -0.03 -0.05 -0.01 0.02 -0.22 -0.04 8 1 -0.48 -0.04 0.39 -0.04 0.05 0.00 0.00 -0.22 0.04 9 1 0.20 0.03 -0.07 -0.21 -0.09 0.27 -0.20 0.08 -0.43 10 1 0.06 -0.01 -0.04 0.28 0.03 -0.14 -0.07 -0.01 0.04 11 1 -0.07 -0.02 0.04 0.28 -0.01 -0.14 0.06 0.00 -0.03 12 1 -0.19 0.01 0.07 -0.23 0.07 0.27 0.18 0.10 0.43 13 1 -0.10 0.00 0.03 0.29 0.02 -0.09 -0.02 -0.02 0.01 14 1 0.09 0.01 -0.02 0.29 0.01 -0.09 0.01 -0.02 -0.01 15 1 0.16 0.02 -0.07 -0.39 -0.03 0.15 -0.32 -0.30 -0.01 16 1 -0.15 0.01 0.07 -0.39 -0.01 0.14 0.35 -0.27 0.01 19 20 21 A A A Frequencies -- 1049.5788 1089.7941 1098.1768 Red. masses -- 1.1819 1.3258 1.2071 Frc consts -- 0.7671 0.9277 0.8577 IR Inten -- 6.1366 8.7307 179.5525 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 -0.01 0.01 0.00 0.01 -0.02 0.02 2 6 -0.01 -0.02 -0.02 0.01 0.02 0.00 0.00 0.02 0.02 3 6 0.03 0.03 -0.01 -0.05 -0.03 0.03 0.06 0.02 -0.05 4 6 -0.07 0.00 0.03 -0.07 -0.01 0.02 0.06 0.01 -0.02 5 6 0.07 0.01 -0.04 0.09 0.00 -0.02 0.04 -0.01 -0.02 6 6 -0.03 0.02 0.01 0.07 -0.03 -0.04 0.04 -0.01 -0.04 7 1 0.07 -0.04 -0.05 -0.04 0.06 0.06 -0.02 -0.07 0.01 8 1 -0.06 -0.05 0.05 0.03 0.08 -0.05 -0.04 0.04 0.02 9 1 -0.30 -0.04 0.07 0.28 0.04 -0.07 -0.25 -0.04 0.14 10 1 0.32 0.03 -0.17 0.16 0.06 -0.07 -0.37 -0.07 0.18 11 1 -0.32 0.01 0.17 -0.28 0.05 0.13 -0.30 0.01 0.14 12 1 0.30 -0.01 -0.07 -0.35 0.02 0.11 -0.16 0.01 0.11 13 1 0.35 0.08 -0.12 0.26 -0.01 -0.06 -0.45 -0.06 0.13 14 1 -0.35 0.05 0.12 -0.40 -0.02 0.10 -0.34 0.03 0.11 15 1 0.25 -0.13 -0.17 -0.40 0.12 0.22 -0.24 0.00 0.10 16 1 -0.25 -0.16 0.17 0.29 0.14 -0.18 -0.35 -0.07 0.16 22 23 24 A A A Frequencies -- 1132.1069 1163.0916 1255.1383 Red. masses -- 1.5346 1.4118 1.1421 Frc consts -- 1.1588 1.1252 1.0601 IR Inten -- 0.3420 3.4588 0.7589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.09 -0.05 0.01 -0.04 0.02 2 6 0.00 0.00 0.00 -0.06 -0.10 -0.05 -0.01 -0.04 -0.02 3 6 -0.01 0.00 0.00 0.04 -0.03 0.02 0.04 0.01 0.05 4 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.04 0.03 0.02 -0.04 0.01 -0.05 7 1 -0.02 0.00 0.01 0.14 0.61 0.12 0.21 0.58 0.21 8 1 0.02 0.00 -0.01 0.19 -0.60 0.12 -0.27 0.56 -0.22 9 1 0.02 0.00 -0.02 0.00 -0.06 0.12 0.03 0.00 0.07 10 1 -0.12 -0.46 -0.14 -0.03 0.00 0.02 -0.03 0.00 0.02 11 1 0.15 -0.45 0.14 -0.02 0.00 0.01 0.03 0.00 -0.02 12 1 -0.02 0.00 0.02 -0.01 0.06 0.11 -0.03 -0.01 -0.07 13 1 -0.01 0.44 -0.18 -0.03 0.00 0.00 -0.01 0.01 0.00 14 1 -0.03 0.44 0.18 -0.02 0.00 0.00 0.01 0.01 0.01 15 1 -0.06 0.03 0.04 0.00 0.22 0.09 -0.10 -0.20 -0.10 16 1 0.06 0.04 -0.04 0.02 -0.22 0.10 0.12 -0.19 0.10 25 26 27 A A A Frequencies -- 1298.1082 1316.9014 1328.9169 Red. masses -- 1.2223 1.0202 1.1094 Frc consts -- 1.2135 1.0424 1.1543 IR Inten -- 2.3661 0.1297 3.3158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.04 0.01 -0.01 0.01 -0.01 -0.02 -0.02 2 6 -0.03 -0.07 -0.04 0.00 0.01 0.01 0.01 -0.02 0.02 3 6 0.02 0.02 0.03 0.00 0.00 -0.01 0.02 -0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.05 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 6 6 0.03 -0.02 0.03 0.00 0.00 -0.01 -0.02 -0.01 -0.02 7 1 -0.18 -0.37 -0.18 0.02 0.04 0.02 0.03 0.11 0.03 8 1 -0.21 0.35 -0.18 0.02 -0.03 0.02 -0.04 0.11 -0.03 9 1 0.13 0.00 0.24 -0.03 0.00 0.00 -0.16 -0.02 -0.25 10 1 0.00 0.05 0.03 0.07 0.43 0.24 -0.06 -0.31 -0.22 11 1 0.00 -0.05 0.03 0.11 -0.42 0.24 0.09 -0.31 0.23 12 1 0.13 0.01 0.24 -0.03 0.00 -0.01 0.16 0.00 0.25 13 1 -0.02 0.05 -0.03 -0.12 0.43 -0.24 0.11 -0.32 0.22 14 1 -0.01 -0.06 -0.03 -0.08 -0.43 -0.23 -0.09 -0.34 -0.22 15 1 0.13 0.41 0.14 -0.02 -0.04 -0.01 0.08 0.27 0.05 16 1 0.17 -0.40 0.14 -0.02 0.03 -0.01 -0.10 0.26 -0.05 28 29 30 A A A Frequencies -- 1330.8540 1367.5337 1575.1335 Red. masses -- 1.0979 1.7378 6.6093 Frc consts -- 1.1457 1.9149 9.6614 IR Inten -- 26.4209 21.1367 0.6726 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 -0.03 0.14 -0.03 0.12 0.20 0.12 2 6 -0.02 0.02 -0.02 -0.02 -0.15 -0.03 0.14 -0.19 0.13 3 6 -0.02 0.02 -0.03 0.07 -0.02 0.07 -0.08 0.14 -0.15 4 6 0.00 0.04 0.00 0.00 0.00 0.00 -0.07 0.36 0.02 5 6 0.00 0.04 0.00 0.00 0.00 0.00 -0.04 -0.37 0.02 6 6 0.02 0.02 0.03 0.07 0.03 0.07 -0.07 -0.15 -0.15 7 1 -0.03 -0.12 -0.03 -0.11 -0.18 -0.12 0.04 0.04 0.12 8 1 0.04 -0.12 0.04 -0.13 0.17 -0.12 0.04 -0.03 0.13 9 1 0.22 0.02 0.33 -0.32 -0.05 -0.43 -0.09 0.10 0.05 10 1 -0.05 -0.24 -0.16 0.01 0.02 0.01 0.07 0.04 -0.27 11 1 0.08 -0.24 0.17 0.01 -0.02 0.01 0.07 -0.03 -0.27 12 1 -0.22 0.00 -0.33 -0.33 0.02 -0.43 -0.08 -0.11 0.05 13 1 0.09 -0.23 0.16 0.00 0.01 -0.01 0.22 0.04 0.15 14 1 -0.07 -0.24 -0.16 0.00 -0.01 -0.01 0.22 -0.02 0.15 15 1 -0.09 -0.36 -0.08 -0.08 -0.33 -0.02 -0.20 0.12 0.02 16 1 0.12 -0.35 0.08 -0.11 0.32 -0.02 -0.20 -0.14 0.02 31 32 33 A A A Frequencies -- 1675.2343 1692.8738 2706.2100 Red. masses -- 8.6533 7.7745 1.0855 Frc consts -- 14.3081 13.1272 4.6840 IR Inten -- 2.0545 0.0762 0.6325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.27 -0.14 0.24 0.24 0.26 0.00 0.00 0.00 2 6 -0.18 0.27 -0.16 -0.25 0.20 -0.25 0.00 0.00 0.00 3 6 0.16 -0.15 0.16 0.22 -0.18 0.22 0.00 0.01 0.01 4 6 -0.01 0.40 0.00 0.01 0.00 0.00 -0.02 0.00 -0.05 5 6 0.02 -0.40 0.00 -0.01 0.01 0.00 0.02 0.00 0.05 6 6 0.14 0.15 0.15 -0.21 -0.21 -0.23 0.00 0.01 -0.01 7 1 -0.06 -0.04 -0.12 -0.01 -0.32 0.04 -0.02 0.01 -0.02 8 1 -0.06 0.01 -0.12 0.05 -0.32 -0.03 0.02 0.02 0.03 9 1 0.02 -0.12 0.00 -0.01 -0.18 -0.07 0.02 -0.08 0.00 10 1 -0.09 0.03 -0.19 -0.03 -0.02 0.01 0.22 -0.28 0.35 11 1 -0.08 -0.04 -0.19 0.03 -0.01 -0.01 -0.19 -0.29 -0.34 12 1 0.01 0.12 0.00 0.02 -0.19 0.07 -0.01 -0.07 0.00 13 1 0.09 0.04 0.19 0.00 -0.01 0.01 0.08 0.28 0.38 14 1 0.09 -0.03 0.19 0.00 0.00 -0.01 -0.10 0.27 -0.38 15 1 0.09 -0.11 0.06 -0.11 0.14 -0.12 0.05 -0.03 0.10 16 1 0.09 0.13 0.07 0.09 0.15 0.11 -0.05 -0.05 -0.12 34 35 36 A A A Frequencies -- 2710.2275 2712.5548 2738.6827 Red. masses -- 1.0887 1.0877 1.1065 Frc consts -- 4.7116 4.7153 4.8896 IR Inten -- 19.7629 16.6083 81.7577 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.05 -0.04 0.01 0.04 0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.06 5 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 0.00 0.06 6 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 7 1 -0.09 0.07 -0.12 -0.13 0.10 -0.16 0.02 -0.02 0.02 8 1 -0.10 -0.09 -0.14 0.10 0.10 0.14 0.02 0.02 0.02 9 1 -0.08 0.39 0.01 0.07 -0.34 -0.01 0.01 -0.05 0.00 10 1 -0.01 0.02 -0.02 -0.05 0.06 -0.08 -0.22 0.28 -0.35 11 1 -0.03 -0.04 -0.05 0.04 0.06 0.07 -0.20 -0.31 -0.36 12 1 -0.04 -0.34 0.01 -0.04 -0.40 0.01 0.00 0.04 0.00 13 1 0.00 0.00 0.00 -0.02 -0.06 -0.09 -0.08 -0.28 -0.38 14 1 -0.01 0.02 -0.03 0.02 -0.06 0.08 -0.11 0.28 -0.39 15 1 0.21 -0.15 0.46 0.23 -0.17 0.50 -0.01 0.00 -0.02 16 1 0.22 0.19 0.53 -0.18 -0.16 -0.43 -0.01 0.00 -0.02 37 38 39 A A A Frequencies -- 2751.4854 2760.9285 2766.4848 Red. masses -- 1.0745 1.0777 1.0503 Frc consts -- 4.7927 4.8401 4.7359 IR Inten -- 44.0150 139.0873 41.5409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 -0.03 0.02 -0.04 0.01 0.00 0.01 2 6 0.02 0.03 0.03 -0.03 -0.02 -0.04 0.01 0.00 0.01 3 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.01 -0.02 0.02 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 6 6 -0.01 0.02 -0.01 0.00 0.02 -0.01 0.01 0.01 0.01 7 1 0.38 -0.29 0.49 0.36 -0.27 0.46 -0.10 0.08 -0.13 8 1 -0.34 -0.31 -0.48 0.34 0.31 0.47 -0.10 -0.09 -0.14 9 1 0.03 -0.15 -0.01 -0.03 0.15 0.01 -0.06 0.35 0.03 10 1 0.01 -0.01 0.01 0.07 -0.08 0.11 0.19 -0.21 0.31 11 1 -0.01 -0.01 -0.01 0.06 0.08 0.11 0.13 0.18 0.25 12 1 -0.02 -0.16 0.01 -0.01 -0.14 0.01 -0.01 -0.18 0.02 13 1 -0.01 -0.02 -0.03 -0.02 -0.07 -0.11 -0.08 -0.25 -0.39 14 1 0.01 -0.02 0.03 -0.03 0.06 -0.10 -0.09 0.20 -0.32 15 1 0.06 -0.04 0.13 0.04 -0.03 0.10 -0.06 0.05 -0.13 16 1 -0.05 -0.04 -0.12 0.04 0.03 0.10 -0.10 -0.11 -0.24 40 41 42 A A A Frequencies -- 2767.9101 2775.9846 2778.3191 Red. masses -- 1.0530 1.0521 1.0536 Frc consts -- 4.7534 4.7768 4.7918 IR Inten -- 43.6698 36.4581 159.3375 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.03 0.02 0.02 -0.03 0.02 0.01 -0.01 0.01 4 6 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 -0.04 0.00 5 6 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 6 6 -0.02 -0.03 -0.03 0.01 0.03 0.02 -0.01 -0.01 -0.01 7 1 0.03 -0.02 0.04 0.03 -0.02 0.03 0.02 -0.02 0.03 8 1 0.00 0.00 0.00 0.02 0.02 0.03 -0.03 -0.02 -0.04 9 1 -0.07 0.47 0.04 -0.08 0.50 0.04 -0.02 0.16 0.01 10 1 0.04 -0.05 0.07 -0.14 0.15 -0.23 -0.19 0.21 -0.31 11 1 -0.10 -0.14 -0.19 -0.08 -0.11 -0.15 0.19 0.27 0.36 12 1 0.04 0.55 -0.05 -0.03 -0.49 0.04 0.02 0.25 -0.02 13 1 -0.02 -0.06 -0.09 0.05 0.15 0.24 0.08 0.23 0.35 14 1 0.07 -0.15 0.23 0.04 -0.09 0.15 -0.11 0.25 -0.41 15 1 0.16 -0.15 0.35 -0.13 0.12 -0.28 0.08 -0.07 0.17 16 1 -0.12 -0.14 -0.30 -0.12 -0.13 -0.30 -0.05 -0.05 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 416.20619 479.47592 752.29167 X 0.99940 -0.01855 0.02934 Y 0.01851 0.99983 0.00149 Z -0.02936 -0.00095 0.99957 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20810 0.18064 0.11513 Rotational constants (GHZ): 4.33617 3.76399 2.39899 1 imaginary frequencies ignored. Zero-point vibrational energy 339701.2 (Joules/Mol) 81.19055 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 138.66 301.34 346.18 468.56 493.77 (Kelvin) 673.09 832.40 838.59 948.06 1111.04 1216.39 1311.97 1355.73 1360.31 1411.98 1447.10 1501.42 1510.11 1567.97 1580.03 1628.85 1673.43 1805.86 1867.69 1894.73 1912.01 1914.80 1967.57 2266.26 2410.29 2435.66 3893.63 3899.41 3902.76 3940.35 3958.77 3972.36 3980.35 3982.40 3994.02 3997.38 Zero-point correction= 0.129385 (Hartree/Particle) Thermal correction to Energy= 0.136082 Thermal correction to Enthalpy= 0.137026 Thermal correction to Gibbs Free Energy= 0.099450 Sum of electronic and zero-point Energies= 0.237483 Sum of electronic and thermal Energies= 0.244179 Sum of electronic and thermal Enthalpies= 0.245123 Sum of electronic and thermal Free Energies= 0.207547 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.393 25.224 79.086 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.509 Vibrational 83.615 19.262 13.447 Vibration 1 0.603 1.952 3.526 Vibration 2 0.642 1.826 2.049 Vibration 3 0.658 1.778 1.798 Vibration 4 0.710 1.624 1.282 Vibration 5 0.722 1.589 1.197 Vibration 6 0.825 1.321 0.744 Vibration 7 0.935 1.078 0.488 Vibration 8 0.940 1.068 0.480 Q Log10(Q) Ln(Q) Total Bot 0.180433D-45 -45.743685 -105.328727 Total V=0 0.587932D+14 13.769327 31.705048 Vib (Bot) 0.445083D-58 -58.351559 -134.359431 Vib (Bot) 1 0.213097D+01 0.328577 0.756577 Vib (Bot) 2 0.948540D+00 -0.022945 -0.052832 Vib (Bot) 3 0.814704D+00 -0.089000 -0.204930 Vib (Bot) 4 0.575262D+00 -0.240135 -0.552930 Vib (Bot) 5 0.539972D+00 -0.267628 -0.616237 Vib (Bot) 6 0.361211D+00 -0.442239 -1.018293 Vib (Bot) 7 0.263769D+00 -0.578776 -1.332681 Vib (Bot) 8 0.260699D+00 -0.583861 -1.344390 Vib (V=0) 0.145028D+02 1.161453 2.674344 Vib (V=0) 1 0.268884D+01 0.429565 0.989110 Vib (V=0) 2 0.157225D+01 0.196523 0.452510 Vib (V=0) 3 0.145590D+01 0.163131 0.375624 Vib (V=0) 4 0.126218D+01 0.101123 0.232844 Vib (V=0) 5 0.123591D+01 0.091988 0.211811 Vib (V=0) 6 0.111683D+01 0.047985 0.110490 Vib (V=0) 7 0.106531D+01 0.027476 0.063265 Vib (V=0) 8 0.106388D+01 0.026894 0.061925 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.138700D+06 5.142077 11.840070 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078891 0.000025185 0.000040100 2 6 -0.000159855 -0.000014037 0.000030911 3 6 0.007099594 -0.002822896 0.019654667 4 6 -0.006998235 0.002852649 -0.019671940 5 6 0.007000947 0.002718697 -0.018860994 6 6 -0.007001845 -0.002786468 0.018874957 7 1 -0.000038435 0.000021462 -0.000011978 8 1 0.000037614 -0.000000784 -0.000047005 9 1 0.000013773 0.000001700 0.000045097 10 1 -0.000012744 0.000026073 -0.000000609 11 1 -0.000004705 0.000033176 -0.000006470 12 1 0.000006255 -0.000018370 -0.000029543 13 1 -0.000020154 -0.000026290 -0.000011344 14 1 -0.000008358 0.000011370 -0.000029252 15 1 0.000000259 -0.000020230 0.000018065 16 1 0.000006998 -0.000001236 0.000005338 ------------------------------------------------------------------- Cartesian Forces: Max 0.019671940 RMS 0.005975684 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015360077 RMS 0.002291737 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 --- 0.00150 0.00578 0.00656 0.00968 0.01117 Eigenvalues --- 0.01337 0.01613 0.01715 0.01781 0.01849 Eigenvalues --- 0.01952 0.02369 0.02538 0.02946 0.03175 Eigenvalues --- 0.03333 0.03403 0.04442 0.04561 0.04992 Eigenvalues --- 0.05269 0.05871 0.07039 0.07522 0.08208 Eigenvalues --- 0.09063 0.22007 0.22745 0.25893 0.25991 Eigenvalues --- 0.26331 0.26894 0.27131 0.27291 0.27647 Eigenvalues --- 0.27797 0.36966 0.55389 0.59890 0.66991 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 69.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00115234 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72298 0.00167 0.00000 -0.00030 -0.00030 2.72268 R2 2.56262 -0.00004 0.00000 0.00000 0.00000 2.56262 R3 2.06026 0.00000 0.00000 0.00001 0.00001 2.06027 R4 5.15021 0.00478 0.00000 0.00296 0.00296 5.15317 R5 2.56338 -0.00040 0.00000 0.00017 0.00017 2.56356 R6 2.05998 0.00001 0.00000 0.00011 0.00011 2.06009 R7 5.15143 0.00188 0.00000 -0.00240 -0.00240 5.14903 R8 4.15740 0.01382 0.00000 0.00000 0.00000 4.15740 R9 2.04470 0.00001 0.00000 0.00001 0.00001 2.04471 R10 4.50746 0.00498 0.00000 0.00205 0.00205 4.50951 R11 2.05051 0.00000 0.00000 -0.00005 -0.00005 2.05046 R12 2.56186 -0.00171 0.00000 0.00011 0.00011 2.56197 R13 2.04578 0.00002 0.00000 0.00006 0.00006 2.04584 R14 2.04678 -0.00177 0.00000 0.00000 0.00000 2.04678 R15 4.18642 0.01536 0.00000 0.00000 0.00000 4.18642 R16 2.04506 0.00003 0.00000 0.00012 0.00012 2.04519 R17 2.04627 -0.00054 0.00000 -0.00006 -0.00006 2.04622 R18 2.04426 0.00000 0.00000 0.00001 0.00001 2.04427 R19 2.04999 -0.00002 0.00000 -0.00008 -0.00008 2.04991 A1 2.12016 0.00135 0.00000 -0.00011 -0.00010 2.12005 A2 2.03953 -0.00033 0.00000 0.00045 0.00045 2.03998 A3 1.76215 -0.00067 0.00000 0.00065 0.00065 1.76280 A4 2.11122 -0.00086 0.00000 -0.00042 -0.00042 2.11080 A5 1.07129 0.00234 0.00000 -0.00097 -0.00097 1.07032 A6 1.74829 -0.00062 0.00000 -0.00026 -0.00026 1.74803 A7 2.11928 0.00144 0.00000 0.00023 0.00023 2.11951 A8 2.03998 0.00001 0.00000 0.00027 0.00027 2.04024 A9 1.77096 -0.00027 0.00000 -0.00061 -0.00061 1.77035 A10 2.11143 -0.00134 0.00000 -0.00061 -0.00061 2.11082 A11 1.74417 -0.00042 0.00000 -0.00177 -0.00177 1.74240 A12 1.72206 -0.00172 0.00000 -0.00113 -0.00113 1.72092 A13 2.12772 0.00071 0.00000 -0.00013 -0.00013 2.12759 A14 2.14630 -0.00052 0.00000 0.00008 0.00008 2.14638 A15 1.78599 0.00030 0.00000 0.00091 0.00092 1.78691 A16 1.43116 0.00090 0.00000 0.00092 0.00092 1.43208 A17 1.50725 0.00090 0.00000 0.00168 0.00168 1.50893 A18 1.97702 -0.00004 0.00000 -0.00009 -0.00009 1.97693 A19 1.88955 -0.00020 0.00000 0.00094 0.00094 1.89049 A20 1.91721 0.00034 0.00000 0.00048 0.00048 1.91769 A21 1.50415 0.00108 0.00000 -0.00114 -0.00114 1.50301 A22 2.13188 0.00012 0.00000 -0.00025 -0.00025 2.13163 A23 2.12777 0.00072 0.00000 -0.00025 -0.00025 2.12753 A24 1.99179 -0.00031 0.00000 0.00039 0.00039 1.99218 A25 1.91790 -0.00051 0.00000 -0.00049 -0.00050 1.91740 A26 2.13317 0.00011 0.00000 -0.00026 -0.00026 2.13290 A27 2.12847 -0.00005 0.00000 0.00020 0.00020 2.12868 A28 1.49866 0.00115 0.00000 0.00081 0.00081 1.49947 A29 1.49689 -0.00178 0.00000 0.00005 0.00005 1.49694 A30 1.99257 0.00025 0.00000 -0.00002 -0.00002 1.99255 A31 1.71490 -0.00215 0.00000 0.00034 0.00034 1.71523 A32 2.12873 0.00022 0.00000 -0.00013 -0.00013 2.12861 A33 2.14786 0.00004 0.00000 -0.00008 -0.00008 2.14778 A34 1.79344 0.00038 0.00000 -0.00088 -0.00088 1.79256 A35 1.42288 0.00154 0.00000 0.00041 0.00041 1.42329 A36 1.97668 -0.00014 0.00000 0.00024 0.00024 1.97692 A37 1.39636 0.00351 0.00000 0.00001 0.00001 1.39637 A38 1.40216 0.00237 0.00000 -0.00102 -0.00102 1.40114 D1 -0.00166 -0.00045 0.00000 0.00029 0.00029 -0.00136 D2 -2.97558 -0.00105 0.00000 0.00113 0.00113 -2.97445 D3 -1.09989 -0.00171 0.00000 -0.00123 -0.00123 -1.10111 D4 2.97364 0.00053 0.00000 -0.00021 -0.00021 2.97343 D5 -0.00028 -0.00007 0.00000 0.00063 0.00063 0.00035 D6 1.87542 -0.00073 0.00000 -0.00173 -0.00173 1.87368 D7 1.09849 0.00178 0.00000 -0.00046 -0.00046 1.09803 D8 -1.87544 0.00118 0.00000 0.00038 0.00038 -1.87505 D9 0.00026 0.00052 0.00000 -0.00198 -0.00198 -0.00172 D10 1.05127 0.00120 0.00000 -0.00007 -0.00007 1.05120 D11 2.98345 0.00021 0.00000 -0.00098 -0.00098 2.98247 D12 -0.43619 0.00074 0.00000 -0.00078 -0.00078 -0.43697 D13 -1.91724 0.00012 0.00000 0.00037 0.00037 -1.91688 D14 0.01493 -0.00088 0.00000 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71870,0.01886099,0.00700184,0.00278647,-0.01887496,0.00003844,-0.00002 146,0.00001198,-0.00003761,0.00000078,0.00004700,-0.00001377,-0.000001 70,-0.00004510,0.00001274,-0.00002607,0.00000061,0.00000470,-0.0000331 8,0.00000647,-0.00000625,0.00001837,0.00002954,0.00002015,0.00002629,0 .00001134,0.00000836,-0.00001137,0.00002925,-0.00000026,0.00002023,-0. 00001806,-0.00000700,0.00000124,-0.00000534|||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 16:47:12 2018.