Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1.exe /tmp/pbs.3855496.cx1/Gau-28343.inp -scrdir=/tmp/pbs.3855496.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1.exe PID= 28344. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is the private, development version of the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 Development Version, Revision H.08, 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, 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, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.08 14-Mar-2010 4-May-2010 ****************************************** %mem=900mb %chk=/work/mvacher/gdv/OniomCI/orbitals_flat_hf_sto3g.chk --------------------------------------------------------------- #P Test IOp(1/15=1,5/32=2,5/38=1) HF/STO-3G Geom=Connect nosymm --------------------------------------------------------------- 1/15=1,38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/6=3,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,32=2,38=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Tue May 4 15:23:26 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l101.exe) ---------------------------------------------------- orbitals_flat Point 2 -- high level on model system. ---------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.86157 -2.70536 0.00175 C 0.53983 -2.70543 0.00218 C 1.24059 -1.49182 0.00161 C 0.59735 -0.16744 0.0038 C -0.86145 -0.27807 0.00019 C -1.56221 -1.49168 0.00076 H 1.07478 -3.6321 0.00294 H 2.31059 -1.49187 0.00194 H -1.39641 0.64861 -0.00056 H -2.63221 -1.49162 0.00043 H(Iso=12) -1.29594 -3.45762 0.0021 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -0.88325 -4.49061 -0.50155 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -2.39642 -3.61689 -0.50251 Bq-#1(Iso=12) -1.71908 -4.18883 1.45411 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -2.76841 -4.39721 1.47383 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -1.18331 -5.01585 1.87111 Bq-#1(Iso=12) -1.12089 -3.1518 2.42278 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -0.29504 -3.58288 2.94913 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -1.75739 -2.64098 3.11476 Bq-#1(Iso=12) -0.4914 -2.06246 1.65713 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 0.41923 -2.41083 1.21634 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -1.18266 -1.78816 0.88783 H(Iso=12) 0.99711 0.60345 0.02597 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 0.54856 1.63333 -0.45772 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 2.04684 0.73692 -0.52598 Bq-#1(Iso=12) 1.45383 1.27697 1.49561 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 2.48156 1.36622 1.77968 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 0.96016 2.21468 1.64357 Bq-#1(Iso=12) 0.94822 0.16365 2.43181 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 1.5735 -0.58538 2.87099 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 0.44421 0.70605 3.20425 Bq-#1(Iso=12) -0.06416 -0.72011 1.67971 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -0.75796 -0.45319 0.9101 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 0.81057 -1.14979 1.238 NAtoms= 34 NQM= 34 NQMF= 0 NMic= 0 NMicF= 0 NTot= 34. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 31 32 33 34 IAtWgt= 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Tue May 4 15:23:26 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861574 -2.705361 0.001751 2 6 0 0.539826 -2.705431 0.002180 3 6 0 1.240587 -1.491818 0.001615 4 6 0 0.597352 -0.167438 0.003803 5 6 0 -0.861452 -0.278065 0.000193 6 6 0 -1.562213 -1.491678 0.000758 7 1 0 1.074780 -3.632104 0.002939 8 1 0 2.310587 -1.491871 0.001942 9 1 0 -1.396405 0.648609 -0.000564 10 1 0 -2.632213 -1.491624 0.000432 11 1 0 -1.295943 -3.457623 0.002100 12 0 1 -0.883254 -4.490612 -0.501546 13 0 1 -2.396419 -3.616885 -0.502505 14 0 1 -1.719078 -4.188835 1.454108 15 0 1 -2.768406 -4.397214 1.473831 16 0 1 -1.183313 -5.015855 1.871113 17 0 1 -1.120890 -3.151797 2.422780 18 0 1 -0.295044 -3.582882 2.949131 19 0 1 -1.757388 -2.640978 3.114757 20 0 1 -0.491402 -2.062460 1.657126 21 0 1 0.419228 -2.410829 1.216342 22 0 1 -1.182658 -1.788160 0.887825 23 1 0 0.997112 0.603455 0.025972 24 0 1 0.548557 1.633329 -0.457719 25 0 1 2.046840 0.736918 -0.525985 26 0 1 1.453826 1.276974 1.495606 27 0 1 2.481560 1.366225 1.779678 28 0 1 0.960159 2.214684 1.643572 29 0 1 0.948224 0.163648 2.431807 30 0 1 1.573500 -0.585382 2.870991 31 0 1 0.444211 0.706048 3.204253 32 0 1 -0.064163 -0.720106 1.679709 33 0 1 -0.757958 -0.453190 0.910096 34 0 1 0.810573 -1.149794 1.238001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401400 0.000000 3 C 2.427296 1.401400 0.000000 4 C 2.927374 2.538645 1.472324 0.000000 5 C 2.427296 2.802800 2.427296 1.462997 0.000000 6 C 1.401400 2.427296 2.802800 2.533247 1.401400 7 H 2.146700 1.070000 2.146700 3.497406 3.872800 8 H 3.396345 2.146700 1.070000 2.165480 3.396345 9 H 3.396345 3.872800 3.396345 2.154303 1.070000 10 H 2.146700 3.396345 3.872800 3.490497 2.146700 11 H 0.868663 1.983896 3.209108 3.796035 3.209108 12 Bq 1.854966 2.337898 3.708994 4.597543 4.242377 13 Bq 1.854966 3.115604 4.242388 4.595399 3.708982 14 Bq 2.246186 3.067773 4.259490 4.862187 4.259520 15 Bq 2.943705 3.996535 5.165344 5.601814 4.772366 16 Bq 2.989384 3.435139 4.667885 5.492246 5.103978 17 Bq 2.475466 2.969263 3.767512 4.208349 3.767569 18 Bq 3.126987 3.186134 3.926648 4.597454 4.465296 19 Bq 3.239975 3.869042 4.472145 4.619657 4.010806 20 Bq 1.814006 2.053215 2.462953 2.740432 2.463012 21 Bq 1.789535 1.255198 1.730542 2.556322 2.769087 22 Bq 1.315096 2.143059 2.597172 2.564502 1.780857 23 H 3.795202 3.340419 2.109512 0.868663 2.057183 24 Bq 4.585173 4.363075 3.233642 1.859609 2.418933 25 Bq 4.537252 3.794708 2.428100 1.788729 3.124935 26 Bq 4.842692 4.350318 3.153362 2.246186 3.164635 27 Bq 5.560159 4.848526 3.587468 3.009334 4.128678 28 Bq 5.497375 5.203689 4.063597 2.914614 3.497536 29 Bq 4.172739 3.781731 2.954975 2.475466 3.063133 30 Bq 4.319309 3.713915 3.027504 3.057501 3.776893 31 Bq 4.857860 4.679808 3.965063 3.321040 3.597115 32 Bq 2.718941 2.668411 2.261396 1.884596 1.910980 33 Bq 2.430658 2.753388 2.428635 1.655259 0.932364 34 Bq 2.596955 2.005134 1.352976 1.591770 2.255603 6 7 8 9 10 6 C 0.000000 7 H 3.396345 0.000000 8 H 3.872800 2.471400 0.000000 9 H 2.146700 4.942800 4.280590 0.000000 10 H 1.070000 4.280590 4.942800 2.471400 0.000000 11 H 1.983896 2.377135 4.107461 4.107461 2.377135 12 Bq 3.115590 2.196687 4.409826 5.189017 3.507815 13 Bq 2.337879 3.507837 5.189032 4.409808 2.196652 14 Bq 3.067815 3.197105 5.061679 5.061724 3.197176 15 Bq 3.473757 4.185570 6.033543 5.432914 3.260661 16 Bq 4.007695 3.240961 5.302792 5.969484 4.244875 17 Bq 2.969336 3.302619 4.515622 4.515705 3.302733 18 Bq 3.830373 3.249444 4.455060 5.274392 4.304712 19 Bq 3.325053 4.322837 5.249618 4.544988 3.432980 20 Bq 2.053286 2.766414 3.303990 3.304068 2.766507 21 Bq 2.499719 1.842175 2.428269 3.759993 3.410963 22 Bq 1.009382 3.046174 3.615984 2.602454 1.725285 23 H 3.307621 4.236334 2.473092 2.394090 4.190705 24 Bq 3.798845 5.311676 3.617031 2.227453 4.482470 25 Bq 4.274267 4.506996 2.305595 3.484223 5.209324 26 Bq 4.358497 5.144977 3.260610 3.279815 5.157169 27 Bq 5.261583 5.488089 3.370206 4.326991 6.122392 28 Bq 4.774758 6.073694 4.272840 3.272487 5.416804 29 Bq 3.866833 4.508121 3.240528 3.413049 4.633685 30 Bq 4.346528 4.213901 3.097816 4.311485 5.171983 31 Bq 4.372427 5.428222 4.309177 3.696217 4.955665 32 Bq 2.378729 3.548025 3.008315 2.543928 3.163873 33 Bq 1.597554 3.779862 3.364457 1.565528 2.327803 34 Bq 2.697733 2.785148 1.973551 3.104682 3.674397 11 12 13 14 15 11 H 0.000000 12 Bq 1.221081 0.000000 13 Bq 1.221081 1.747303 0.000000 14 Bq 1.679893 2.148081 2.148081 0.000000 15 Bq 2.284069 2.732148 2.157126 1.070000 0.000000 16 Bq 2.435977 2.448556 3.010450 1.070000 1.747303 17 Bq 2.446193 3.224992 3.224992 1.540000 2.272857 18 Bq 3.114880 3.616232 4.041129 2.151777 2.992852 19 Bq 3.250919 4.154865 3.800703 2.270481 2.607520 20 Bq 2.309302 3.272512 3.272512 2.463712 3.266408 21 Bq 2.347759 2.995512 3.512389 2.791091 3.764710 22 Bq 1.893263 3.053398 2.598166 2.524215 3.108884 23 H 4.663799 5.455599 5.441196 5.690632 6.425116 24 Bq 5.434281 6.289249 6.019937 6.534129 7.148468 25 Bq 5.389550 5.992755 6.220828 6.508913 7.317457 26 Bq 5.675227 6.535718 6.539625 6.320135 7.072774 27 Bq 6.379562 7.129410 7.337194 6.972090 7.802109 28 Bq 6.321352 7.277410 7.062540 6.944009 7.592642 29 Bq 4.904423 5.798362 5.838601 5.197548 5.960916 30 Bq 4.971318 5.714934 6.027499 5.082667 5.944264 31 Bq 5.533360 6.519232 6.363724 5.630515 6.273640 32 Bq 3.438844 4.432324 4.311938 3.849898 4.569075 33 Bq 3.184416 4.278926 3.832619 3.895477 4.462626 34 Bq 3.360198 4.129907 4.404622 3.960000 4.838434 16 17 18 19 20 16 Bq 0.000000 17 Bq 1.944979 0.000000 18 Bq 2.001138 1.070000 0.000000 19 Bq 2.741579 1.070000 1.747303 0.000000 20 Bq 3.040900 1.472799 2.004873 2.015463 0.000000 21 Bq 3.127783 2.092006 2.210532 2.897345 1.070000 22 Bq 3.374147 2.054120 2.873650 2.452924 1.070000 23 H 6.303605 4.932802 5.266872 5.258727 3.461710 24 Bq 7.254963 5.829388 6.287062 6.029069 4.383257 25 Bq 7.019570 5.818233 6.018432 6.255984 4.364076 26 Bq 6.833389 5.206038 5.365584 5.318260 3.868051 27 Bq 7.360067 5.814099 5.794032 5.984044 4.539757 28 Bq 7.544995 5.808361 6.073862 5.755597 4.516766 29 Bq 5.628950 3.908132 3.981185 3.956347 2.761921 30 Bq 5.313084 3.747949 3.533068 3.921698 2.814080 31 Bq 6.096415 4.235943 4.359646 4.007197 3.306601 32 Bq 4.443264 2.753534 3.140100 2.935323 1.408885 33 Bq 4.682136 3.114870 3.763898 3.262792 1.794117 34 Bq 4.395775 3.023618 3.173369 3.512871 1.644312 21 22 23 24 25 21 Bq 0.000000 22 Bq 1.749766 0.000000 23 H 3.291935 3.348733 0.000000 24 Bq 4.378861 4.063765 1.223029 0.000000 25 Bq 3.948814 4.336420 1.193482 1.747303 0.000000 26 Bq 3.840348 4.088459 1.679893 2.182196 2.174893 27 Bq 4.340126 4.916507 2.420927 2.968803 2.429216 28 Bq 4.676591 4.602780 2.283431 2.218741 2.841065 29 Bq 2.895708 3.276293 2.446193 3.266352 3.206888 30 Bq 2.720747 3.602226 3.136828 4.129588 3.675864 31 Bq 3.696936 3.772747 3.227646 3.778992 4.060055 32 Bq 1.818494 1.737484 2.369169 3.237697 3.382948 33 Bq 2.304757 1.401076 2.231242 2.816285 3.368319 34 Bq 1.320541 2.122052 2.139554 3.269540 2.863509 26 27 28 29 30 26 Bq 0.000000 27 Bq 1.070000 0.000000 28 Bq 1.070000 1.747303 0.000000 29 Bq 1.540000 2.054892 2.197318 0.000000 30 Bq 2.318270 2.413359 3.118191 1.070000 0.000000 31 Bq 2.065128 2.572166 2.231123 1.070000 1.747613 32 Bq 2.515256 3.292943 3.108623 1.540000 2.029592 33 Bq 2.868497 3.815876 3.256910 2.367942 3.049308 34 Bq 2.523755 3.068544 3.392135 1.780239 1.888724 31 32 33 34 31 Bq 0.000000 32 Bq 2.148626 0.000000 33 Bq 2.837640 1.070000 0.000000 34 Bq 2.728465 1.070000 1.747303 0.000000 Symmetry turned off by external request. Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry C6H6 Framework group C1[X(C6H6)] NUMDOF-- NAT= 12 NAtoms= 34 Deg. of freedom 0 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7493427 0.6599954 0.5947535 Leave Link 202 at Tue May 4 15:23:26 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.7586673198 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F Leave Link 301 at Tue May 4 15:23:27 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 Leave Link 302 at Tue May 4 15:23:27 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue May 4 15:23:27 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -228.062216781781 Leave Link 401 at Tue May 4 15:23:28 2010, MaxMem= 117964800 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1066744. IVT= 22534 IEndB= 22534 NGot= 117964800 MDV= 117720156 LenX= 117720156 LenY= 117718419 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -227.687683473270 DIIS: error= 4.56D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -227.687683473270 IErMin= 1 ErrMin= 4.56D-02 ErrMax= 4.56D-02 EMaxC= 1.00D-01 BMatC= 8.82D-02 BMatP= 8.82D-02 IDIUse=3 WtCom= 5.44D-01 WtEn= 4.56D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.519 Goal= None Shift= 0.000 GapD= 0.519 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=9.14D-03 MaxDP=7.84D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -227.752371979332 Delta-E= -0.064688506063 Rises=F Damp=F DIIS: error= 3.37D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -227.752371979332 IErMin= 2 ErrMin= 3.37D-03 ErrMax= 3.37D-03 EMaxC= 1.00D-01 BMatC= 7.38D-04 BMatP= 8.82D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.37D-02 Coeff-Com: -0.344D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.332D-01 0.103D+01 Gap= 0.514 Goal= None Shift= 0.000 RMSDP=1.10D-03 MaxDP=1.13D-02 DE=-6.47D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -227.753040131397 Delta-E= -0.000668152065 Rises=F Damp=F DIIS: error= 1.60D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -227.753040131397 IErMin= 3 ErrMin= 1.60D-03 ErrMax= 1.60D-03 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 7.38D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 Coeff-Com: -0.113D-01 0.168D+00 0.844D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.111D-01 0.165D+00 0.846D+00 Gap= 0.513 Goal= None Shift= 0.000 RMSDP=3.79D-04 MaxDP=5.60D-03 DE=-6.68D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -227.753129627118 Delta-E= -0.000089495721 Rises=F Damp=F DIIS: error= 4.57D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -227.753129627118 IErMin= 4 ErrMin= 4.57D-04 ErrMax= 4.57D-04 EMaxC= 1.00D-01 BMatC= 5.68D-06 BMatP= 6.29D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.57D-03 Coeff-Com: 0.915D-03-0.465D-01 0.140D+00 0.906D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.911D-03-0.463D-01 0.139D+00 0.906D+00 Gap= 0.513 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=9.82D-04 DE=-8.95D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -227.753138324539 Delta-E= -0.000008697420 Rises=F Damp=F DIIS: error= 9.81D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -227.753138324539 IErMin= 5 ErrMin= 9.81D-05 ErrMax= 9.81D-05 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 5.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-03-0.769D-02-0.236D-01-0.248D-01 0.106D+01 Coeff: 0.437D-03-0.769D-02-0.236D-01-0.248D-01 0.106D+01 Gap= 0.513 Goal= None Shift= 0.000 RMSDP=3.05D-05 MaxDP=3.80D-04 DE=-8.70D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -227.753139071191 Delta-E= -0.000000746653 Rises=F Damp=F DIIS: error= 5.68D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -227.753139071191 IErMin= 6 ErrMin= 5.68D-05 ErrMax= 5.68D-05 EMaxC= 1.00D-01 BMatC= 5.89D-08 BMatP= 2.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.419D-02-0.425D-02-0.845D-01-0.911D-01 0.118D+01 Coeff: -0.110D-03 0.419D-02-0.425D-02-0.845D-01-0.911D-01 0.118D+01 Gap= 0.513 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=2.75D-04 DE=-7.47D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -227.753139319403 Delta-E= -0.000000248212 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -227.753139319403 IErMin= 7 ErrMin= 2.51D-05 ErrMax= 2.51D-05 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 5.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-04 0.936D-04 0.122D-01 0.370D-01-0.307D+00-0.311D+00 Coeff-Com: 0.157D+01 Coeff: -0.623D-04 0.936D-04 0.122D-01 0.370D-01-0.307D+00-0.311D+00 Coeff: 0.157D+01 Gap= 0.513 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=1.92D-04 DE=-2.48D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -227.753139400164 Delta-E= -0.000000080761 Rises=F Damp=F DIIS: error= 3.30D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -227.753139400164 IErMin= 8 ErrMin= 3.30D-06 ErrMax= 3.30D-06 EMaxC= 1.00D-01 BMatC= 7.94D-10 BMatP= 1.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-04-0.216D-03-0.273D-02-0.255D-02 0.776D-01-0.435D-01 Coeff-Com: -0.321D+00 0.129D+01 Coeff: 0.153D-04-0.216D-03-0.273D-02-0.255D-02 0.776D-01-0.435D-01 Coeff: -0.321D+00 0.129D+01 Gap= 0.513 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=3.56D-05 DE=-8.08D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -227.753139403079 Delta-E= -0.000000002914 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -227.753139403079 IErMin= 9 ErrMin= 1.82D-06 ErrMax= 1.82D-06 EMaxC= 1.00D-01 BMatC= 8.82D-11 BMatP= 7.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-04-0.300D-04-0.232D-02-0.606D-02 0.586D-01 0.399D-01 Coeff-Com: -0.235D+00 0.832D-01 0.106D+01 Coeff: 0.109D-04-0.300D-04-0.232D-02-0.606D-02 0.586D-01 0.399D-01 Coeff: -0.235D+00 0.832D-01 0.106D+01 Gap= 0.513 Goal= None Shift= 0.000 RMSDP=6.47D-07 MaxDP=9.95D-06 DE=-2.91D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -227.753139403349 Delta-E= -0.000000000270 Rises=F Damp=F DIIS: error= 4.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -227.753139403349 IErMin=10 ErrMin= 4.16D-07 ErrMax= 4.16D-07 EMaxC= 1.00D-01 BMatC= 7.86D-12 BMatP= 8.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-05 0.227D-04 0.972D-03 0.237D-02-0.253D-01-0.165D-01 Coeff-Com: 0.115D+00-0.184D+00-0.267D+00 0.137D+01 Coeff: -0.463D-05 0.227D-04 0.972D-03 0.237D-02-0.253D-01-0.165D-01 Coeff: 0.115D+00-0.184D+00-0.267D+00 0.137D+01 Gap= 0.513 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=3.99D-06 DE=-2.70D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -227.753139403374 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 5.79D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -227.753139403374 IErMin=11 ErrMin= 5.79D-08 ErrMax= 5.79D-08 EMaxC= 1.00D-01 BMatC= 6.21D-14 BMatP= 7.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-05-0.696D-05-0.290D-03-0.752D-03 0.786D-02 0.464D-02 Coeff-Com: -0.348D-01 0.582D-01 0.778D-01-0.448D+00 0.134D+01 Coeff: 0.139D-05-0.696D-05-0.290D-03-0.752D-03 0.786D-02 0.464D-02 Coeff: -0.348D-01 0.582D-01 0.778D-01-0.448D+00 0.134D+01 Gap= 0.513 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=1.63D-07 DE=-2.52D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -227.753139403375 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.97D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -227.753139403375 IErMin=12 ErrMin= 2.97D-08 ErrMax= 2.97D-08 EMaxC= 1.00D-01 BMatC= 7.98D-15 BMatP= 6.21D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-06-0.159D-05-0.703D-04-0.185D-03 0.190D-02 0.117D-02 Coeff-Com: -0.850D-02 0.138D-01 0.199D-01-0.103D+00 0.487D-01 0.103D+01 Coeff: 0.337D-06-0.159D-05-0.703D-04-0.185D-03 0.190D-02 0.117D-02 Coeff: -0.850D-02 0.138D-01 0.199D-01-0.103D+00 0.487D-01 0.103D+01 Gap= 0.513 Goal= None Shift= 0.000 RMSDP=7.01D-09 MaxDP=6.40D-08 DE=-1.71D-13 OVMax= 0.00D+00 SCF Done: E(RHF) = -227.753139403 A.U. after 12 cycles Convg = 0.7010D-08 -V/T = 2.0067 KE= 2.262282614308D+02 PE=-9.359779061556D+02 EE= 2.792378380016D+02 Leave Link 502 at Tue May 4 15:23:28 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.03515 -11.03510 -11.03389 -11.03309 -11.03298 Alpha occ. eigenvalues -- -11.03244 -1.08171 -0.97075 -0.95152 -0.81706 Alpha occ. eigenvalues -- -0.76496 -0.67500 -0.65501 -0.55208 -0.54989 Alpha occ. eigenvalues -- -0.52888 -0.46799 -0.44642 -0.42089 -0.27744 Alpha occ. eigenvalues -- -0.27472 Alpha virt. eigenvalues -- 0.23785 0.26926 0.47693 0.63023 0.63443 Alpha virt. eigenvalues -- 0.70184 0.70646 0.73050 0.81951 0.83266 Alpha virt. eigenvalues -- 0.89631 0.95789 1.04151 1.09067 1.20364 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.797192 0.505197 -0.030753 -0.007947 -0.030690 0.506853 2 C 0.505197 4.760365 0.511555 -0.022433 -0.010912 -0.027870 3 C -0.030753 0.511555 4.772112 0.483330 -0.030341 -0.010927 4 C -0.007947 -0.022433 0.483330 4.825558 0.486809 -0.022796 5 C -0.030690 -0.010912 -0.030341 0.486809 4.776004 0.509421 6 C 0.506853 -0.027870 -0.010927 -0.022796 0.509421 4.760960 7 H -0.025225 0.398099 -0.025449 0.001091 0.000023 0.001342 8 H 0.001436 -0.026395 0.392491 -0.026622 0.001331 0.000052 9 H 0.001437 0.000052 0.001330 -0.026949 0.393051 -0.026401 10 H -0.025253 0.001344 0.000022 0.001115 -0.025513 0.398016 11 H 0.427357 -0.031242 0.001937 0.000021 0.001934 -0.031208 12 H 0.000013 0.001186 -0.022762 0.427867 -0.027066 0.001304 7 8 9 10 11 12 1 C -0.025225 0.001436 0.001437 -0.025253 0.427357 0.000013 2 C 0.398099 -0.026395 0.000052 0.001344 -0.031242 0.001186 3 C -0.025449 0.392491 0.001330 0.000022 0.001937 -0.022762 4 C 0.001091 -0.026622 -0.026949 0.001115 0.000021 0.427867 5 C 0.000023 0.001331 0.393051 -0.025513 0.001934 -0.027066 6 C 0.001342 0.000052 -0.026401 0.398016 -0.031208 0.001304 7 H 0.590487 -0.003625 0.000002 -0.000033 -0.004055 -0.000029 8 H -0.003625 0.604819 -0.000036 0.000002 -0.000047 -0.002584 9 H 0.000002 -0.000036 0.606050 -0.003629 -0.000047 -0.003192 10 H -0.000033 0.000002 -0.003629 0.591194 -0.004060 -0.000032 11 H -0.004055 -0.000047 -0.000047 -0.004060 0.543587 0.000003 12 H -0.000029 -0.002584 -0.003192 -0.000032 0.000003 0.529873 Mulliken atomic charges: 1 1 C -0.119618 2 C -0.058945 3 C -0.042547 4 C -0.119045 5 C -0.044051 6 C -0.058746 7 H 0.067373 8 H 0.059178 9 H 0.058333 10 H 0.066827 11 H 0.095821 12 Bq 0.000000 13 Bq 0.000000 14 Bq 0.000000 15 Bq 0.000000 16 Bq 0.000000 17 Bq 0.000000 18 Bq 0.000000 19 Bq 0.000000 20 Bq 0.000000 21 Bq 0.000000 22 Bq 0.000000 23 H 0.095420 24 Bq 0.000000 25 Bq 0.000000 26 Bq 0.000000 27 Bq 0.000000 28 Bq 0.000000 29 Bq 0.000000 30 Bq 0.000000 31 Bq 0.000000 32 Bq 0.000000 33 Bq 0.000000 34 Bq 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023797 2 C 0.008427 3 C 0.016631 4 C -0.023625 5 C 0.014282 6 C 0.008082 12 Bq 0.000000 13 Bq 0.000000 14 Bq 0.000000 15 Bq 0.000000 16 Bq 0.000000 17 Bq 0.000000 18 Bq 0.000000 19 Bq 0.000000 20 Bq 0.000000 21 Bq 0.000000 22 Bq 0.000000 24 Bq 0.000000 25 Bq 0.000000 26 Bq 0.000000 27 Bq 0.000000 28 Bq 0.000000 29 Bq 0.000000 30 Bq 0.000000 31 Bq 0.000000 32 Bq 0.000000 33 Bq 0.000000 34 Bq 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 788.0299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0052 Y= 0.0145 Z= 0.0076 Tot= 0.0172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3109 YY= -31.6600 ZZ= -35.0235 XY= -0.3935 XZ= 0.0125 YZ= 0.0096 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3539 YY= 1.0048 ZZ= -2.3587 XY= -0.3935 XZ= 0.0125 YZ= 0.0096 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6249 YYY= 139.9161 ZZZ= -0.2330 XYY= 6.5496 XXY= 46.1167 XXZ= -0.0644 XZZ= 5.3015 YZZ= 51.5643 YYZ= -0.0642 XYZ= 0.0087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -267.4144 YYYY= -682.8270 ZZZZ= -28.4233 XXXY= -21.6588 XXXZ= -0.0948 YYYX= -30.2722 YYYZ= 0.2030 ZZZX= -0.1098 ZZZY= 0.2430 XXYY= -159.0155 XXZZ= -54.6378 YYZZ= -130.1971 XXYZ= 0.0826 YYXZ= -0.0188 ZZXY= -7.9589 N-N= 2.027586673198D+02 E-N=-9.359779061495D+02 KE= 2.262282614308D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue May 4 15:23:28 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l9999.exe) Test job not archived. 1\1\GINC-CX1-1-3-6\SP\RHF\STO-3G\C6H6\MVACHER\04-May-2010\0\\#P Test I Op(1/15=1,5/32=2,5/38=1) HF/STO-3G Geom=Connect nosymm\\orbitals_flat Point 2 -- high level on model system.\\0,1\C,0,-0.86157385,-2.7053605 3,0.00175092\C,0,0.53982608,-2.70543064,0.00217993\C,0,1.24058701,-1.4 9181795,0.00161474\C,0,0.59735193,-0.16743811,0.00380313\C,0,-0.861451 93,-0.27806503,0.00019282\C,0,-1.56221286,-1.49167772,0.00075774\H,0,1 .07477951,-3.6321044,0.0029385\H,0,2.31058696,-1.49187149,0.00194187\H ,0,-1.39640536,0.64860873,-0.00056435\H,0,-2.63221281,-1.49162418,0.00 043157\H,0,-1.2959430914,-3.457622828,0.0021004265\Bq,0,-0.883254,-4.4 9061164,-0.50154589\Bq,0,-2.3964188,-3.61688518,-0.50250521\Bq,0,-1.71 90781,-4.18883453,1.45410813\Bq,0,-2.76840589,-4.39721449,1.47383103\B q,0,-1.18331327,-5.01585491,1.87111333\Bq,0,-1.12088969,-3.15179747,2. 42277977\Bq,0,-0.29504435,-3.58288224,2.94913078\Bq,0,-1.75738837,-2.6 4097752,3.11475695\Bq,0,-0.49140196,-2.06245972,1.65712645\Bq,0,0.4192 2844,-2.41082926,1.21634199\Bq,0,-1.18265817,-1.78816034,0.88782501\H, 0,0.9971121554,0.6034546412,0.0259719008\Bq,0,0.54855732,1.63332924,-0 .45771905\Bq,0,2.04684046,0.73691751,-0.52598499\Bq,0,1.45382555,1.276 97439,1.49560594\Bq,0,2.48155965,1.36622451,1.7796782\Bq,0,0.96015928, 2.21468419,1.64357197\Bq,0,0.94822397,0.16364832,2.43180683\Bq,0,1.573 50039,-0.58538213,2.87099104\Bq,0,0.44421066,0.70604815,3.20425296\Bq, 0,-0.0641628,-0.72010602,1.67970889\Bq,0,-0.75795755,-0.45318966,0.910 09568\Bq,0,0.8105726,-1.14979424,1.23800083\\Version=EM64L-GDVRevH.08\ HF=-227.7531394\RMSD=7.010e-09\Dipole=0.0020497,0.0057205,0.0030078\Qu adrupole=1.0065682,0.7470613,-1.7536295,-0.2925485,0.0092599,0.0071549 \PG=C01 [X(C6H6)]\\@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 0 minutes 1.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian DV at Tue May 4 15:23:29 2010.