Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3680. 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 21-Nov-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\daendo6.c hk Default route: MaxDisk=10GB ----------------------------------------------- # pm6 geom=connectivity integral=grid=ultrafine ----------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,75=-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; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.42775 -1.402 0.54134 C -0.48966 -0.33514 0.88066 C -0.76288 0.99859 0.35234 C -1.93606 1.17355 -0.49835 C -2.77869 0.14884 -0.76688 C -2.51554 -1.17114 -0.23119 H -1.2147 -2.39388 0.93884 H -2.11027 2.17171 -0.90113 H -3.66175 0.2789 -1.38869 H -3.2195 -1.96649 -0.47657 O 1.76724 1.13231 -0.44917 C 0.67836 -0.62039 1.54622 H 1.24497 0.12973 2.08541 H 0.91015 -1.62687 1.87105 C 0.12908 2.02199 0.52455 H 0.88651 2.04214 1.30051 H 0.0576 2.94969 -0.03021 O 1.81734 -1.38215 -1.1586 S 2.06557 -0.2795 -0.28933 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427750 -1.401997 0.541335 2 6 0 -0.489663 -0.335140 0.880660 3 6 0 -0.762880 0.998590 0.352338 4 6 0 -1.936056 1.173547 -0.498345 5 6 0 -2.778690 0.148840 -0.766880 6 6 0 -2.515540 -1.171141 -0.231187 7 1 0 -1.214704 -2.393881 0.938836 8 1 0 -2.110273 2.171708 -0.901128 9 1 0 -3.661749 0.278895 -1.388685 10 1 0 -3.219499 -1.966486 -0.476572 11 8 0 1.767243 1.132305 -0.449172 12 6 0 0.678356 -0.620391 1.546223 13 1 0 1.244967 0.129730 2.085409 14 1 0 0.910145 -1.626870 1.871052 15 6 0 0.129084 2.021991 0.524550 16 1 0 0.886505 2.042138 1.300514 17 1 0 0.057595 2.949690 -0.030210 18 8 0 1.817340 -1.382149 -1.158597 19 16 0 2.065574 -0.279498 -0.289327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460593 0.000000 3 C 2.498117 1.460345 0.000000 4 C 2.823603 2.503966 1.459662 0.000000 5 C 2.437532 2.861515 2.457278 1.353576 0.000000 6 C 1.354021 2.457494 2.849570 2.429966 1.448642 7 H 1.089601 2.183457 3.472317 3.913104 3.438161 8 H 3.913809 3.476411 2.182396 1.090372 2.134666 9 H 3.397223 3.948303 3.457248 2.138019 1.087818 10 H 2.136620 3.457654 3.938749 3.392272 2.180182 11 O 4.196638 3.002578 2.657409 3.703855 4.661936 12 C 2.460973 1.374267 2.474595 3.772747 4.230051 13 H 3.445833 2.162514 2.791040 4.228977 4.932112 14 H 2.698975 2.146836 3.463892 4.642977 4.870250 15 C 3.761344 2.462870 1.368432 2.455804 3.692105 16 H 4.218317 2.778771 2.169908 3.457918 4.614363 17 H 4.633583 3.452432 2.150887 2.710808 4.053635 18 O 3.663437 3.252239 3.822091 4.588627 4.860130 19 S 3.762089 2.810908 3.169447 4.262402 4.886555 6 7 8 9 10 6 C 0.000000 7 H 2.134531 0.000000 8 H 3.433322 5.003210 0.000000 9 H 2.180872 4.306868 2.495502 0.000000 10 H 1.090113 2.491034 4.305262 2.463589 0.000000 11 O 4.867814 4.822091 4.039771 5.575388 5.871188 12 C 3.696415 2.664181 4.643468 5.315911 4.593141 13 H 4.604378 3.705836 4.934239 6.013937 5.557817 14 H 4.045048 2.443832 5.589016 5.929590 4.762419 15 C 4.214412 4.634363 2.658889 4.590127 5.303131 16 H 4.923939 4.921804 3.720846 5.570227 6.007193 17 H 4.862372 5.577772 2.462398 4.776204 5.925147 18 O 4.436041 3.823103 5.303049 5.729958 5.116283 19 S 4.667442 4.091360 4.880616 5.858551 5.550945 11 12 13 14 15 11 O 0.000000 12 C 2.870404 0.000000 13 H 2.775253 1.083721 0.000000 14 H 3.705550 1.082700 1.801027 0.000000 15 C 2.103150 2.885775 2.694833 3.967028 0.000000 16 H 2.159837 2.681932 2.098061 3.713178 1.084533 17 H 2.530082 3.951704 3.719929 5.028572 1.083280 18 O 2.613096 3.032097 3.624495 3.172013 4.155883 19 S 1.451806 2.325903 2.545630 2.796009 3.115965 16 17 18 19 16 H 0.000000 17 H 1.811510 0.000000 18 O 4.317340 4.809864 0.000000 19 S 3.050867 3.811401 1.425865 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -1.427750 -1.401997 0.541335 2 6 0 -0.489663 -0.335140 0.880660 3 6 0 -0.762880 0.998590 0.352338 4 6 0 -1.936056 1.173547 -0.498345 5 6 0 -2.778690 0.148840 -0.766880 6 6 0 -2.515540 -1.171141 -0.231187 7 1 0 -1.214704 -2.393881 0.938836 8 1 0 -2.110273 2.171708 -0.901128 9 1 0 -3.661749 0.278895 -1.388685 10 1 0 -3.219499 -1.966486 -0.476572 11 8 0 1.767243 1.132305 -0.449172 12 6 0 0.678356 -0.620391 1.546223 13 1 0 1.244967 0.129730 2.085409 14 1 0 0.910145 -1.626870 1.871052 15 6 0 0.129084 2.021991 0.524550 16 1 0 0.886505 2.042138 1.300514 17 1 0 0.057595 2.949690 -0.030210 18 8 0 1.817340 -1.382149 -1.158597 19 16 0 2.065574 -0.279498 -0.289327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575287 0.8107264 0.6888339 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0603913211 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.540824979907E-02 A.U. after 22 cycles NFock= 21 Conv=0.96D-08 -V/T= 0.9998 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28459 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30522 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243001 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808466 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141834 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.079310 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.209032 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058315 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.838215 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856479 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846398 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857450 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645439 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.529590 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 0.000000 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826672 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826407 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.101583 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852580 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.621891 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.808482 Mulliken charges: 1 1 C -0.243001 2 C 0.191534 3 C -0.141834 4 C -0.079310 5 C -0.209032 6 C -0.058315 7 H 0.161785 8 H 0.143521 9 H 0.153602 10 H 0.142550 11 O -0.645439 12 C -0.529590 13 H 0.173328 14 H 0.173593 15 C -0.101583 16 H 0.151145 17 H 0.147420 18 O -0.621891 19 S 1.191518 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081216 2 C 0.191534 3 C -0.141834 4 C 0.064212 5 C -0.055430 6 C 0.084235 11 O -0.645439 12 C -0.182669 15 C 0.196982 18 O -0.621891 19 S 1.191518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4340 Y= 1.3974 Z= 2.4954 Tot= 2.8928 N-N= 3.410603913211D+02 E-N=-6.107009075986D+02 KE=-3.438850180745D+01 1|1| IMPERIAL COLLEGE-CHWS-261|SP|RPM6|ZDO|C8H8O2S1|ZH3615|21-Nov-2017 |0||# pm6 geom=connectivity integral=grid=ultrafine||Title Card Requir ed||0,1|C,0,-1.42775,-1.401997,0.541335|C,0,-0.489663,-0.33514,0.88066 |C,0,-0.76288,0.99859,0.352338|C,0,-1.936056,1.173547,-0.498345|C,0,-2 .77869,0.14884,-0.76688|C,0,-2.51554,-1.171141,-0.231187|H,0,-1.214704 ,-2.393881,0.938836|H,0,-2.110273,2.171708,-0.901128|H,0,-3.661749,0.2 78895,-1.388685|H,0,-3.219499,-1.966486,-0.476572|O,0,1.767243,1.13230 5,-0.449172|C,0,0.678356,-0.620391,1.546223|H,0,1.244967,0.12973,2.085 409|H,0,0.910145,-1.62687,1.871052|C,0,0.129084,2.021991,0.52455|H,0,0 .886505,2.042138,1.300514|H,0,0.057595,2.94969,-0.03021|O,0,1.81734,-1 .382149,-1.158597|S,0,2.065574,-0.279498,-0.289327||Version=EM64W-G09R evD.01|State=1-A|HF=-0.0054082|RMSD=9.614e-009|Dipole=-0.1707543,0.549 7944,0.9817568|PG=C01 [X(C8H8O2S1)]||@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 16:57:31 2017.