Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1.exe /tmp/pbs.3855775.cx1/Gau-4983.inp -scrdir=/tmp/pbs.3855775.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1.exe PID= 4984. 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_cas_631gd.chk ------------------------------------------------------------------ #P cas(6,6)/6-31G(d) pop=full guess=(read,alter) geom=check nosymm ------------------------------------------------------------------ 1/29=2,38=1/1; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=1,14=-4,16=1,25=1,32=1,116=101/1,2,3; 4/5=1,8=1,17=6,18=6/1,5; 5/5=2,17=1000000,38=6/10; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Tue May 4 15:37:47 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l101.exe) ------------------ orbitals_cas_631gd ------------------ Z-Matrix taken from the checkpoint file: /work/mvacher/gdv/OniomCI/orbitals_cas_631gd.chk Charge = 0 Multiplicity = 1 C,0,-0.86157385,-2.70536053,0.00175092 C,0,0.53982608,-2.70543064,0.00217993 C,0,1.24058701,-1.49181795,0.00161474 C,0,0.59735193,-0.16743811,0.00380313 C,0,-0.86145193,-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,-1.49162418,0.00043157 H,0,-1.2959430914,-3.457622828,0.0021004265 Bq,0,-0.883254,-4.49061164,-0.50154589 Bq,0,-2.3964188,-3.61688518,-0.50250521 Bq,0,-1.7190781,-4.18883453,1.45410813 Bq,0,-2.76840589,-4.39721449,1.47383103 Bq,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,-2.64097752,3.11475695 Bq,0,-0.49140196,-2.06245972,1.65712645 Bq,0,0.41922844,-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,0,1.45382555,1.27697439,1.49560594 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,0,1.57350039,-0.58538213,2.87099104 Bq,0,0.44421066,0.70604815,3.20425296 Bq,0,-0.0641628,-0.72010602,1.67970889 Bq,0,-0.75795755,-0.45318966,0.91009568 Bq,0,0.8105726,-1.14979424,1.23800083 Recover connectivity data from disk. 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= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 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= -1.0000000 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 -1.0000000 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 15:37:47 2010, MaxMem= 117964800 cpu: 0.2 (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 15:37:47 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 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 15:37:47 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. The smallest eigenvalue of the overlap matrix is 6.167D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue May 4 15:37:48 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue May 4 15:37:48 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) Initial guess read from the checkpoint file: /work/mvacher/gdv/OniomCI/orbitals_cas_631gd.chk Guess basis will be translated and rotated to current coordinates. Pairs of Alpha orbitals switched: 18 19 24 30 Leave Link 401 at Tue May 4 15:37:48 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue May 4 15:37:50 2010, MaxMem= 117964800 cpu: 2.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals 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= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defining IBUGAM 2ND ORD PT ENERGY CV -0.000020 CU -0.061720 UV -0.019949 TOTAL -230.651741 ITN= 1 MaxIt= 64 E= -230.5700517558 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6086016090 DE=-3.85D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.6249227720 DE=-1.63D-02 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.6408754755 DE=-1.60D-02 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.6469947237 DE=-6.12D-03 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.6574050897 DE=-1.04D-02 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.6613136982 DE=-3.91D-03 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.6638001788 DE=-2.49D-03 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.6650848029 DE=-1.28D-03 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.6671925168 DE=-2.11D-03 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.6689493420 DE=-1.76D-03 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.6696801712 DE=-7.31D-04 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.6702753005 DE=-5.95D-04 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.6704906471 DE=-2.15D-04 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.6706827723 DE=-1.92D-04 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.6707422968 DE=-5.95D-05 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.6707700271 DE=-2.77D-05 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.6707915014 DE=-2.15D-05 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.6707954321 DE=-3.93D-06 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.6707958619 DE=-4.30D-07 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.6708017159 DE=-5.85D-06 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.6708026191 DE=-9.03D-07 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.6708027009 DE=-8.18D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.6708027025 DE=-1.61D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6708027027 ( 1) 0.9325497 ( 3)-0.1702796 ( 31)-0.1489346 ( 17)-0.1408679 ( 13) 0.1211113 ( 64)-0.1154552 ( 36) 0.1153420 ( 60)-0.0433237 ( 101)-0.0421770 ( 29)-0.0411076 ( 42)-0.0366752 ( 67) 0.0361978 ( 69)-0.0358118 ( 78) 0.0318871 ( 40)-0.0317547 ( 11)-0.0315012 ( 14)-0.0297425 ( 105) 0.0292912 ( 142)-0.0271669 ( 135) 0.0159922 ( 171) 0.0154762 ( 57) 0.0145479 ( 53) 0.0144616 ( 160)-0.0136314 ( 50)-0.0122697 ( 51)-0.0118552 ( 145) 0.0113901 ( 91) 0.0113491 ( 84) 0.0112395 ( 116)-0.0107314 ( 163) 0.0106691 ( 62)-0.0105397 ( 98) 0.0103718 ( 73) 0.0089127 ( 133) 0.0088575 ( 110) 0.0086451 ( 131) 0.0079356 ( 41)-0.0079028 ( 122) 0.0074462 ( 15) 0.0074435 ( 43) 0.0070694 ( 126)-0.0069457 ( 146) 0.0068992 ( 93) 0.0067469 ( 82) 0.0064346 ( 121)-0.0062474 ( 55) 0.0060668 ( 46) 0.0059499 ( 30) 0.0057077 ( 175)-0.0054974 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195497D+01 2 0.208240D-08 0.189387D+01 3 -0.207579D-07 -0.790133D-07 0.188038D+01 4 -0.170142D-06 -0.111849D-06 -0.233101D-06 0.121293D+00 5 -0.127918D-08 0.380173D-06 -0.184600D-07 0.590724D-07 0.107142D+00 6 -0.778725D-07 0.405413D-07 0.294517D-06 -0.306153D-08 -0.617052D-08 6 6 0.423435D-01 MCSCF converged. Leave Link 510 at Tue May 4 15:38:58 2010, MaxMem= 117964800 cpu: 67.9 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S -0.00255 0.00159 0.02737 0.02716 -0.00010 2 2S -0.00003 0.00001 0.00055 0.00056 -0.00010 3 2PX 0.00001 -0.00004 -0.00016 0.00005 -0.00002 4 2PY 0.00006 -0.00003 -0.00005 -0.00016 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00164 -0.00196 0.00624 0.00599 0.00181 7 3PX 0.00063 -0.00046 0.00259 0.00049 0.00057 8 3PY 0.00072 -0.00103 0.00217 0.00323 0.00100 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00001 0.00007 -0.00058 -0.00042 -0.00003 11 4YY -0.00007 0.00002 -0.00036 -0.00049 -0.00004 12 4ZZ 0.00002 -0.00001 -0.00023 -0.00022 -0.00005 13 4XY 0.00000 0.00004 0.00004 0.00013 -0.00002 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00290 0.08578 0.99135 -0.02009 0.00468 17 2S 0.00026 0.00214 0.02793 -0.00052 0.00015 18 2PX -0.00003 -0.00006 -0.00005 0.00002 0.00000 19 2PY 0.00005 -0.00019 0.00023 0.00000 -0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 21 3S -0.00174 0.00482 -0.01588 -0.00254 -0.00182 22 3PX 0.00067 -0.00018 0.00158 0.00084 0.00069 23 3PY -0.00100 0.00261 -0.00311 -0.00146 -0.00091 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00001 -0.00052 -0.00162 0.00013 0.00005 26 4YY 0.00000 -0.00058 -0.00174 0.00007 0.00008 27 4ZZ 0.00007 -0.00036 -0.00235 0.00008 0.00000 28 4XY 0.00000 -0.00015 0.00014 -0.00003 0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00510 0.99132 -0.08609 0.00349 -0.03560 32 2S 0.00018 0.02743 -0.00262 -0.00006 -0.00100 33 2PX -0.00004 -0.00017 0.00013 0.00002 0.00007 34 2PY 0.00004 -0.00005 0.00015 0.00000 -0.00008 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 36 3S 0.00189 -0.01380 0.00771 0.00241 0.00520 37 3PX -0.00089 0.00246 -0.00286 -0.00140 -0.00145 38 3PY 0.00011 -0.00003 -0.00122 0.00008 0.00140 39 3PZ 0.00000 0.00001 0.00000 0.00000 0.00003 40 4XX -0.00008 -0.00178 -0.00014 -0.00003 -0.00028 41 4YY -0.00002 -0.00160 -0.00036 0.00002 -0.00043 42 4ZZ -0.00001 -0.00227 0.00005 -0.00007 -0.00005 43 4XY 0.00002 0.00011 -0.00012 0.00001 0.00017 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.04651 0.03486 -0.00777 -0.01253 0.99372 47 2S -0.00122 0.00090 -0.00015 -0.00029 0.02865 48 2PX -0.00013 0.00001 -0.00001 0.00003 0.00019 49 2PY -0.00008 0.00015 0.00003 0.00000 0.00041 50 2PZ -0.00001 0.00001 0.00000 0.00000 0.00006 51 3S -0.00422 0.00452 -0.00247 -0.00246 -0.01448 52 3PX 0.00194 -0.00052 0.00093 0.00098 0.00094 53 3PY 0.00176 -0.00277 0.00182 0.00168 0.00133 54 3PZ 0.00002 -0.00002 0.00002 0.00002 -0.00001 55 4XX 0.00068 -0.00041 0.00008 0.00018 -0.00207 56 4YY 0.00031 -0.00057 0.00013 0.00008 -0.00159 57 4ZZ 0.00029 -0.00026 0.00006 0.00008 -0.00270 58 4XY -0.00003 0.00020 -0.00003 0.00001 0.00036 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 61 5 C 1S -0.98694 0.00383 0.00026 -0.12253 -0.04831 62 2S -0.02735 0.00007 -0.00016 -0.00362 -0.00138 63 2PX -0.00001 -0.00006 -0.00001 0.00007 -0.00009 64 2PY 0.00016 0.00001 0.00003 0.00019 0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 66 3S 0.01335 -0.00214 0.00268 0.00796 0.00559 67 3PX 0.00113 -0.00056 0.00075 0.00031 0.00204 68 3PY -0.00194 0.00082 -0.00134 -0.00307 -0.00062 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 70 4XX 0.00173 0.00004 -0.00001 -0.00015 -0.00046 71 4YY 0.00168 0.00004 -0.00002 -0.00022 -0.00017 72 4ZZ 0.00229 -0.00001 -0.00007 0.00014 -0.00001 73 4XY -0.00015 -0.00004 0.00002 -0.00018 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.12241 -0.00094 0.01969 0.98747 0.00697 77 2S -0.00319 -0.00021 0.00060 0.02783 0.00022 78 2PX 0.00013 -0.00006 0.00000 0.00023 -0.00001 79 2PY 0.00015 0.00000 0.00002 0.00007 -0.00001 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 81 3S -0.00412 0.00194 -0.00319 -0.01585 -0.00195 82 3PX -0.00212 0.00131 -0.00181 -0.00343 -0.00120 83 3PY -0.00117 -0.00005 -0.00003 -0.00024 0.00012 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00052 -0.00001 0.00004 -0.00180 0.00005 86 4YY 0.00072 0.00000 0.00003 -0.00153 0.00008 87 4ZZ 0.00045 -0.00008 -0.00001 -0.00233 0.00000 88 4XY 0.00011 0.00000 -0.00005 0.00002 0.00003 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00004 -0.00002 -0.00025 -0.00005 -0.00004 92 2S -0.00036 0.00057 0.00119 -0.00038 -0.00021 93 8 H 1S 0.00002 -0.00023 0.00001 0.00004 -0.00005 94 2S 0.00008 0.00141 0.00028 0.00033 -0.00002 95 9 H 1S 0.00023 -0.00002 0.00004 0.00002 -0.00004 96 2S -0.00145 -0.00009 0.00036 0.00020 -0.00002 97 10 H 1S 0.00003 0.00004 -0.00006 -0.00025 -0.00004 98 2S -0.00058 0.00038 -0.00033 0.00121 -0.00021 99 11 H 1S 0.00003 -0.00003 0.00006 0.00006 0.00003 100 2S 0.00015 -0.00021 0.00090 0.00085 0.00040 101 12 H 1S -0.00002 0.00003 -0.00007 -0.00005 -0.00035 102 2S -0.00083 0.00087 -0.00075 -0.00069 0.00242 6 7 8 9 10 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 C 1S 0.99466 -0.11066 0.12370 -0.00759 -0.09780 2 2S 0.02943 0.20743 -0.23568 0.01448 0.19342 3 2PX -0.00017 0.01877 0.00758 -0.10283 -0.06608 4 2PY -0.00031 0.03237 0.02472 0.05667 -0.12899 5 2PZ 0.00000 -0.00006 0.00001 -0.00007 0.00005 6 3S -0.01541 0.13315 -0.16690 0.01055 0.13620 7 3PX -0.00081 0.01050 -0.00883 -0.01701 -0.01925 8 3PY -0.00138 0.01848 -0.01222 0.01059 -0.03580 9 3PZ 0.00000 -0.00008 -0.00004 -0.00001 -0.00006 10 4XX -0.00207 0.00781 -0.00658 -0.00784 -0.00027 11 4YY -0.00184 0.00824 -0.00844 0.00871 0.00923 12 4ZZ -0.00296 -0.01022 0.01100 -0.00066 -0.00892 13 4XY 0.00023 0.00042 -0.00297 -0.00522 0.01033 14 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00001 0.00003 -0.00001 0.00000 16 2 C 1S -0.02739 -0.09628 0.05315 0.11147 0.04554 17 2S -0.00093 0.18316 -0.10215 -0.21467 -0.08984 18 2PX 0.00014 -0.03692 0.08114 -0.04435 -0.12347 19 2PY -0.00005 0.04332 0.03794 -0.04621 -0.07387 20 2PZ 0.00000 0.00008 0.00034 -0.00002 0.00024 21 3S 0.00570 0.11288 -0.05886 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1S -0.00055 -0.00018 -0.00207 0.00000 0.00000 77 2S 0.01352 0.00146 0.02419 0.00000 -0.00032 78 2PX 0.00571 -0.00522 0.00512 0.00000 -0.00027 79 2PY 0.02264 0.00787 0.00797 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.02815 0.00000 81 3S 0.01027 0.00125 0.01743 0.00000 -0.00051 82 3PX 0.00638 -0.01350 -0.00152 0.00000 -0.00087 83 3PY 0.01343 0.00371 -0.00241 0.00000 -0.00008 84 3PZ 0.00000 0.00000 0.00000 0.05005 0.00000 85 4XX -0.00052 -0.00103 0.00103 0.00000 0.00004 86 4YY 0.00187 0.00185 -0.00031 0.00000 -0.00019 87 4ZZ -0.00052 -0.00001 -0.00055 0.00000 0.00000 88 4XY 0.00066 0.00000 0.00025 0.00000 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00036 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00127 0.00000 91 7 H 1S 0.00001 0.00000 0.00001 0.00000 0.00000 92 2S 0.00011 -0.00002 -0.00001 0.00000 0.00000 93 8 H 1S 0.00003 0.00018 -0.00002 0.00000 0.00000 94 2S 0.00055 0.00225 0.00002 0.00000 0.00001 95 9 H 1S 0.03322 0.02006 0.05405 0.00000 -0.00036 96 2S 0.01365 0.01691 0.04352 0.00000 -0.00119 97 10 H 1S -0.00100 -0.00556 0.00069 0.00000 0.00007 98 2S -0.00314 -0.01125 -0.00124 0.00000 0.00064 99 11 H 1S 0.00010 0.00004 0.00025 0.00000 0.00000 100 2S 0.00092 0.00016 0.00256 0.00000 0.00000 101 12 H 1S -0.00398 -0.00401 -0.00008 0.00000 0.00002 102 2S -0.00772 -0.01099 0.00001 0.00000 -0.00028 71 72 73 74 75 71 4YY 0.00208 72 4ZZ -0.00019 0.00047 73 4XY 0.00000 0.00000 0.00246 74 4XZ 0.00000 0.00000 0.00000 0.00061 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00045 76 6 C 1S -0.00014 0.00000 -0.00017 0.00000 0.00000 77 2S 0.00185 -0.00025 0.00181 0.00000 0.00000 78 2PX 0.00278 -0.00016 0.00005 0.00000 0.00000 79 2PY 0.00067 -0.00043 0.00312 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00056 0.00160 81 3S 0.00175 -0.00048 0.00063 0.00000 0.00000 82 3PX 0.00205 -0.00026 0.00016 0.00000 0.00000 83 3PY 0.00002 -0.00031 0.00024 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00047 0.00118 85 4XX -0.00026 0.00000 0.00003 0.00000 0.00000 86 4YY 0.00033 -0.00004 -0.00008 0.00000 0.00000 87 4ZZ -0.00003 0.00001 -0.00003 0.00000 0.00000 88 4XY -0.00003 -0.00003 0.00008 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 90 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 95 9 H 1S 0.00603 -0.00069 0.00483 0.00000 0.00000 96 2S 0.00419 -0.00076 0.00086 0.00000 0.00000 97 10 H 1S -0.00004 0.00000 0.00005 0.00000 0.00000 98 2S -0.00053 0.00004 0.00005 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00000 0.00001 0.00000 0.00000 101 12 H 1S 0.00001 0.00000 0.00011 0.00000 0.00000 102 2S 0.00027 0.00004 0.00020 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05961 77 2S -0.02057 0.29293 78 2PX 0.00000 0.00000 0.39560 79 2PY 0.00000 0.00000 0.00000 0.39965 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.31759 81 3S -0.02651 0.17825 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.11375 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.08164 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.13605 85 4XX -0.00082 0.00906 0.00000 0.00000 0.00000 86 4YY -0.00051 0.00452 0.00000 0.00000 0.00000 87 4ZZ 0.00008 -0.00805 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00008 0.00018 0.00017 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 -0.00018 -0.00001 -0.00066 0.00000 96 2S 0.00015 -0.00222 -0.00009 -0.00758 0.00000 97 10 H 1S -0.00212 0.03212 0.09723 0.00000 0.00000 98 2S -0.00115 0.01292 0.04883 0.00000 0.00000 99 11 H 1S 0.00000 -0.00037 -0.00002 -0.00122 0.00000 100 2S 0.00018 -0.00207 -0.00030 -0.00874 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00005 0.00020 0.00017 0.00000 81 82 83 84 85 81 3S 0.17410 82 3PX 0.00000 0.10962 83 3PY 0.00000 0.00000 0.05337 84 3PZ 0.00000 0.00000 0.00000 0.18141 85 4XX 0.00687 0.00000 0.00000 0.00000 0.00309 86 4YY 0.00227 0.00000 0.00000 0.00000 -0.00051 87 4ZZ -0.00524 0.00000 0.00000 0.00000 -0.00020 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00001 0.00000 0.00010 0.00000 0.00000 92 2S 0.00032 0.00078 0.00101 0.00000 -0.00002 93 8 H 1S 0.00001 0.00002 0.00000 0.00000 0.00000 94 2S 0.00018 0.00004 0.00000 0.00000 0.00000 95 9 H 1S -0.00126 0.00035 -0.00539 0.00000 -0.00001 96 2S -0.00362 0.00045 -0.01368 0.00000 -0.00027 97 10 H 1S 0.03630 0.07473 0.00000 0.00000 0.01151 98 2S 0.01939 0.05707 0.00000 0.00000 0.00699 99 11 H 1S -0.00382 0.00000 -0.00458 0.00000 -0.00002 100 2S -0.00707 -0.00045 -0.01138 0.00000 -0.00027 101 12 H 1S 0.00009 0.00011 0.00017 0.00000 0.00000 102 2S 0.00067 0.00137 0.00107 0.00000 -0.00002 86 87 88 89 90 86 4YY 0.00169 87 4ZZ -0.00007 0.00046 88 4XY 0.00000 0.00000 0.00167 89 4XZ 0.00000 0.00000 0.00000 0.00032 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00081 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00010 0.00000 -0.00001 0.00000 0.00000 96 2S 0.00049 0.00003 -0.00005 0.00000 0.00000 97 10 H 1S -0.00130 -0.00064 0.00000 0.00000 0.00000 98 2S -0.00336 -0.00062 0.00000 0.00000 0.00000 99 11 H 1S 0.00027 0.00000 -0.00002 0.00000 0.00000 100 2S 0.00066 0.00004 -0.00009 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21032 92 2S 0.08677 0.09279 93 8 H 1S -0.00001 -0.00033 0.21207 94 2S -0.00036 -0.00094 0.09216 0.10400 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.21220 96 2S 0.00000 0.00001 0.00000 -0.00011 0.09246 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 -0.00011 0.00000 0.00001 -0.00033 99 11 H 1S -0.00002 -0.00077 0.00000 0.00000 0.00000 100 2S -0.00010 -0.00121 0.00000 -0.00015 0.00000 101 12 H 1S 0.00000 0.00000 -0.00001 -0.00053 -0.00001 102 2S 0.00000 -0.00009 0.00003 -0.00078 0.00004 96 97 98 99 100 96 2S 0.10462 97 10 H 1S -0.00036 0.21043 98 2S -0.00097 0.08711 0.09357 99 11 H 1S 0.00000 -0.00002 -0.00078 0.24520 100 2S -0.00015 -0.00011 -0.00124 0.09048 0.08813 101 12 H 1S -0.00072 0.00000 0.00000 0.00000 0.00000 102 2S -0.00072 0.00000 -0.00011 0.00000 0.00001 101 102 101 12 H 1S 0.24224 102 2S 0.08745 0.08171 Gross orbital populations: 1 1 1 C 1S 1.99657 2 2S 0.68857 3 2PX 0.76498 4 2PY 0.81166 5 2PZ 0.53690 6 3S 0.45241 7 3PX 0.18148 8 3PY 0.19309 9 3PZ 0.44835 10 4XX 0.01805 11 4YY 0.02839 12 4ZZ -0.02127 13 4XY 0.01855 14 4XZ 0.00554 15 4YZ 0.00294 16 2 C 1S 1.99657 17 2S 0.66518 18 2PX 0.74008 19 2PY 0.72617 20 2PZ 0.54510 21 3S 0.48169 22 3PX 0.21781 23 3PY 0.31067 24 3PZ 0.45526 25 4XX 0.02242 26 4YY 0.02882 27 4ZZ -0.01798 28 4XY 0.01704 29 4XZ 0.00555 30 4YZ 0.00335 31 3 C 1S 1.99658 32 2S 0.66313 33 2PX 0.72154 34 2PY 0.72330 35 2PZ 0.52877 36 3S 0.51373 37 3PX 0.34704 38 3PY 0.20308 39 3PZ 0.45458 40 4XX 0.03242 41 4YY 0.02402 42 4ZZ -0.01811 43 4XY 0.01169 44 4XZ 0.00183 45 4YZ 0.00643 46 4 C 1S 1.99659 47 2S 0.68257 48 2PX 0.72766 49 2PY 0.79203 50 2PZ 0.53226 51 3S 0.48243 52 3PX 0.20602 53 3PY 0.18389 54 3PZ 0.46828 55 4XX 0.01541 56 4YY 0.03378 57 4ZZ -0.02116 58 4XY 0.01535 59 4XZ 0.00404 60 4YZ 0.00230 61 5 C 1S 1.99658 62 2S 0.66410 63 2PX 0.71845 64 2PY 0.73175 65 2PZ 0.52755 66 3S 0.51306 67 3PX 0.24093 68 3PY 0.31118 69 3PZ 0.45449 70 4XX 0.02177 71 4YY 0.02921 72 4ZZ -0.01817 73 4XY 0.01705 74 4XZ 0.00489 75 4YZ 0.00342 76 6 C 1S 1.99657 77 2S 0.66533 78 2PX 0.72630 79 2PY 0.74053 80 2PZ 0.54452 81 3S 0.48157 82 3PX 0.33866 83 3PY 0.19016 84 3PZ 0.45476 85 4XX 0.03369 86 4YY 0.02111 87 4ZZ -0.01796 88 4XY 0.01348 89 4XZ 0.00225 90 4YZ 0.00660 91 7 H 1S 0.53109 92 2S 0.26929 93 8 H 1S 0.53418 94 2S 0.28253 95 9 H 1S 0.53449 96 2S 0.28336 97 10 H 1S 0.53130 98 2S 0.27014 99 11 H 1S 0.61385 100 2S 0.23443 101 12 H 1S 0.60931 102 2S 0.23680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.820098 0.534013 -0.047212 -0.016077 -0.047293 0.537642 2 C 0.534013 4.932856 0.524791 -0.042141 -0.027725 -0.045326 3 C -0.047212 0.524791 4.972138 0.512072 -0.051588 -0.027895 4 C -0.016077 -0.042141 0.512072 4.850167 0.518544 -0.042838 5 C -0.047293 -0.027725 -0.051588 0.518544 4.977336 0.522059 6 C 0.537642 -0.045326 -0.027895 -0.042838 0.522059 4.931967 7 H -0.033638 0.388038 -0.031176 0.001694 0.000104 0.002644 8 H 0.002546 -0.033718 0.384264 -0.037244 0.003448 0.000242 9 H 0.002568 0.000236 0.003458 -0.038276 0.384951 -0.033470 10 H -0.033840 0.002664 0.000095 0.001814 -0.031417 0.387914 11 H 0.407647 -0.039402 0.004667 0.000221 0.004686 -0.039260 12 H -0.000264 0.003429 -0.033578 0.413493 -0.036819 0.003902 7 8 9 10 11 12 1 C -0.033638 0.002546 0.002568 -0.033840 0.407647 -0.000264 2 C 0.388038 -0.033718 0.000236 0.002664 -0.039402 0.003429 3 C -0.031176 0.384264 0.003458 0.000095 0.004667 -0.033578 4 C 0.001694 -0.037244 -0.038276 0.001814 0.000221 0.413493 5 C 0.000104 0.003448 0.384951 -0.031417 0.004686 -0.036819 6 C 0.002644 0.000242 -0.033470 0.387914 -0.039260 0.003902 7 H 0.476649 -0.001642 0.000010 -0.000111 -0.002102 -0.000094 8 H -0.001642 0.500380 -0.000117 0.000010 -0.000163 -0.001287 9 H 0.000010 -0.000117 0.501736 -0.001669 -0.000163 -0.001412 10 H -0.000111 0.000010 -0.001669 0.478227 -0.002142 -0.000112 11 H -0.002102 -0.000163 -0.000163 -0.002142 0.514280 0.000008 12 H -0.000094 -0.001287 -0.001412 -0.000112 0.000008 0.498843 Mulliken atomic charges: 1 1 C -0.126191 2 C -0.197715 3 C -0.210037 4 C -0.121428 5 C -0.216285 6 C -0.197581 7 H 0.199625 8 H 0.183281 9 H 0.182150 10 H 0.198567 11 H 0.151724 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 0.153890 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 0.025533 2 C 0.001910 3 C -0.026756 4 C 0.032462 5 C -0.034135 6 C 0.000986 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): = 790.6854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0319 Y= -0.0400 Z= 0.0155 Tot= 0.0534 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6681 YY= -30.8253 ZZ= -39.0727 XY= 0.5108 XZ= 0.0232 YZ= 0.0154 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1873 YY= 3.0301 ZZ= -5.2173 XY= 0.5108 XZ= 0.0232 YZ= 0.0154 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2663 YYY= 136.5301 ZZZ= -0.2256 XYY= 4.2438 XXY= 46.3185 XXZ= -0.0481 XZZ= 5.7704 YZZ= 57.2996 YYZ= -0.0427 XYZ= 0.0194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -273.1699 YYYY= -667.4641 ZZZZ= -41.5412 XXXY= -17.2337 XXXZ= -0.0646 YYYX= -20.2573 YYYZ= 0.1663 ZZZX= -0.0894 ZZZY= 0.2827 XXYY= -158.4783 XXZZ= -61.9284 YYZZ= -144.2688 XXYZ= 0.0885 YYXZ= -0.0182 ZZXY= -7.5566 N-N= 2.027586673198D+02 E-N=-9.429445650035D+02 KE= 2.310679266942D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 16.001724 2 O 0.000000 16.002891 3 O 0.000000 16.003008 4 O 0.000000 16.003517 5 O 0.000000 15.998311 6 O 0.000000 15.992926 7 O 0.000000 1.442932 8 O 0.000000 1.523599 9 O 0.000000 1.539461 10 O 0.000000 1.469793 11 O 0.000000 1.387106 12 O 0.000000 1.002399 13 O 0.000000 1.402291 14 O 0.000000 1.362894 15 O 0.000000 1.242628 16 O 0.000000 1.227695 17 O 0.000000 1.462575 18 O 0.000000 1.372202 19 O 0.000000 0.892134 20 O 0.000000 1.064368 21 O 0.000000 1.048707 22 V 0.000000 1.609831 23 V 0.000000 1.641102 24 V 0.000000 2.103979 25 V 0.000000 0.819579 26 V 0.000000 0.796636 27 V 0.000000 1.049452 28 V 0.000000 0.940198 29 V 0.000000 0.819384 30 V 0.000000 0.798789 31 V 0.000000 1.364363 32 V 0.000000 1.301199 33 V 0.000000 1.350655 34 V 0.000000 1.324798 35 V 0.000000 1.953113 36 V 0.000000 1.461824 37 V 0.000000 1.665777 38 V 0.000000 1.889479 39 V 0.000000 2.047152 40 V 0.000000 2.173021 41 V 0.000000 2.365794 42 V 0.000000 2.088140 43 V 0.000000 2.105678 44 V 0.000000 2.402973 45 V 0.000000 1.914282 46 V 0.000000 1.833454 47 V 0.000000 2.000823 48 V 0.000000 1.911431 49 V 0.000000 1.751983 50 V 0.000000 2.678071 51 V 0.000000 2.651587 52 V 0.000000 2.684853 53 V 0.000000 2.617657 54 V 0.000000 2.796816 55 V 0.000000 2.729163 56 V 0.000000 3.072792 57 V 0.000000 2.466587 58 V 0.000000 2.167407 59 V 0.000000 2.335109 60 V 0.000000 2.806549 61 V 0.000000 2.319505 62 V 0.000000 2.357494 63 V 0.000000 2.887253 64 V 0.000000 2.627462 65 V 0.000000 2.683922 66 V 0.000000 2.903787 67 V 0.000000 10.430997 68 V 0.000000 4.339801 69 V 0.000000 3.614832 70 V 0.000000 5.162915 71 V 0.000000 3.522811 72 V 0.000000 4.242474 73 V 0.000000 3.301801 74 V 0.000000 3.876610 75 V 0.000000 10.114488 76 V 0.000000 3.569638 77 V 0.000000 4.398485 78 V 0.000000 2.390216 79 V 0.000000 2.706230 80 V 0.000000 10.129072 81 V 0.000000 3.309557 82 V 0.000000 3.530137 83 V 0.000000 4.881657 84 V 0.000000 3.142651 85 V 0.000000 4.534412 86 V 0.000000 3.967011 87 V 0.000000 3.150364 88 V 0.000000 2.558367 89 V 0.000000 3.491606 90 V 0.000000 4.535231 91 V 0.000000 3.585005 92 V 0.000000 10.179192 93 V 0.000000 10.179105 94 V 0.000000 2.689538 95 V 0.000000 3.389762 96 V 0.000000 10.148508 97 V 0.000000 4.502500 98 V 0.000000 3.505464 99 V 0.000000 3.488522 100 V 0.000000 2.754751 101 V 0.000000 2.534955 102 V 0.000000 3.924649 Total kinetic energy from orbitals= 2.308863236909D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue May 4 15:38:59 2010, MaxMem= 117964800 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-1-2-10\SP\CASSCF\6-31G(d)\C6H6\MVACHER\04-May-2010\2\\#P cas(6,6)/6-31G(d) pop=full guess=(read,alter) geom=check nosymm\\orbit als_cas_631gd\\0,1\C,0,-0.86157385,-2.70536053,0.00175092\C,0,0.539826 08,-2.70543064,0.00217993\C,0,1.24058701,-1.49181795,0.00161474\C,0,0. 59735193,-0.16743811,0.00380313\C,0,-0.86145193,-0.27806503,0.00019282 \C,0,-1.56221286,-1.49167772,0.00075774\H,0,1.07477951,-3.6321044,0.00 29385\H,0,2.31058696,-1.49187149,0.00194187\H,0,-1.39640536,0.64860873 ,-0.00056435\H,0,-2.63221281,-1.49162418,0.00043157\H,0,-1.2959430914, -3.457622828,0.0021004265\Bq,0,-0.883254,-4.49061164,-0.50154589\Bq,0, -2.3964188,-3.61688518,-0.50250521\Bq,0,-1.7190781,-4.18883453,1.45410 813\Bq,0,-2.76840589,-4.39721449,1.47383103\Bq,0,-1.18331327,-5.015854 91,1.87111333\Bq,0,-1.12088969,-3.15179747,2.42277977\Bq,0,-0.29504435 ,-3.58288224,2.94913078\Bq,0,-1.75738837,-2.64097752,3.11475695\Bq,0,- 0.49140196,-2.06245972,1.65712645\Bq,0,0.41922844,-2.41082926,1.216341 99\Bq,0,-1.18265817,-1.78816034,0.88782501\H,0,0.9971121554,0.60345464 12,0.0259719008\Bq,0,0.54855732,1.63332924,-0.45771905\Bq,0,2.04684046 ,0.73691751,-0.52598499\Bq,0,1.45382555,1.27697439,1.49560594\Bq,0,2.4 8155965,1.36622451,1.7796782\Bq,0,0.96015928,2.21468419,1.64357197\Bq, 0,0.94822397,0.16364832,2.43180683\Bq,0,1.57350039,-0.58538213,2.87099 104\Bq,0,0.44421066,0.70604815,3.20425296\Bq,0,-0.0641628,-0.72010602, 1.67970889\Bq,0,-0.75795755,-0.45318966,0.91009568\Bq,0,0.8105726,-1.1 4979424,1.23800083\\18,19\24,30\\Version=EM64L-GDVRevH.08\HF=-230.6708 027\RMSD=0.000e+00\Dipole=-0.0125369,-0.0157183,0.0060892\Quadrupole=1 .6261879,2.2527687,-3.8789566,0.3797458,0.0172712,0.0114646\PG=C01 [X( C6H6)]\\@ The archive entry for this job was punched. SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 1 minutes 11.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian DV at Tue May 4 15:38:59 2010.