Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1.exe /tmp/pbs.3855423.cx1/Gau-28040.inp -scrdir=/tmp/pbs.3855423.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1.exe PID= 28041. 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=orbitals_flat.chk ---------------------------------------------------------------------- #p oniom(rhf/sto-3g:am1)=onlyinputfiles nosymm geom=connectivity pop=f ull ---------------------------------------------------------------------- 1/38=1,52=2,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 1/38=1,52=2,53=3172,118=2/20; 1/52=2,53=2032,118=2/20; 1/52=2,53=1022,118=2/20; Leave Link 1 at Tue May 4 15:04:53 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l101.exe) ------------- orbitals_flat ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 for low level calculation on real system. Charge = 0 Multiplicity = 1 for high level calculation on model system. Charge = 0 Multiplicity = 1 for low level calculation on model system. C 0 -0.86157 -2.70536 0.00175 H C 0 0.53983 -2.70543 0.00218 H C 0 1.24059 -1.49182 0.00161 H C 0 0.59735 -0.16744 0.0038 H C 0 -0.86145 -0.27807 0.00019 H C 0 -1.56221 -1.49168 0.00076 H H 0 1.07478 -3.6321 0.00294 H H 0 2.31059 -1.49187 0.00194 H H 0 -1.39641 0.64861 -0.00056 H H 0 -2.63221 -1.49162 0.00043 H C 0 -1.46163 -3.74456 0.00223 L H 1 0. 0. H 0 -0.88325 -4.49061 -0.50155 L H 0 -2.39642 -3.61689 -0.50251 L C 0 -1.71908 -4.18883 1.45411 L H 0 -2.76841 -4.39721 1.47383 L H 0 -1.18331 -5.01585 1.87111 L C 0 -1.12089 -3.1518 2.42278 L H 0 -0.29504 -3.58288 2.94913 L H 0 -1.75739 -2.64098 3.11476 L C 0 -0.4914 -2.06246 1.65713 L H 0 0.41923 -2.41083 1.21634 L H 0 -1.18266 -1.78816 0.88783 L C 0 1.14959 0.8975 0.03443 L H 4 0. 0. H 0 0.54856 1.63333 -0.45772 L H 0 2.04684 0.73692 -0.52598 L C 0 1.45383 1.27697 1.49561 L H 0 2.48156 1.36622 1.77968 L H 0 0.96016 2.21468 1.64357 L C 0 0.94822 0.16365 2.43181 L H 0 1.5735 -0.58538 2.87099 L H 0 0.44421 0.70605 3.20425 L C 0 -0.06416 -0.72011 1.67971 L H 0 -0.75796 -0.45319 0.9101 L H 0 0.81057 -1.14979 1.238 L 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 15:04:54 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 6 0 -1.461626 -3.744561 0.002234 12 1 0 -0.883254 -4.490612 -0.501546 13 1 0 -2.396419 -3.616885 -0.502505 14 6 0 -1.719078 -4.188835 1.454108 15 1 0 -2.768406 -4.397214 1.473831 16 1 0 -1.183313 -5.015855 1.871113 17 6 0 -1.120890 -3.151797 2.422780 18 1 0 -0.295044 -3.582882 2.949131 19 1 0 -1.757388 -2.640978 3.114757 20 6 0 -0.491402 -2.062460 1.657126 21 1 0 0.419228 -2.410829 1.216342 22 1 0 -1.182658 -1.788160 0.887825 23 6 0 1.149594 0.897499 0.034428 24 1 0 0.548557 1.633329 -0.457719 25 1 0 2.046840 0.736918 -0.525985 26 6 0 1.453826 1.276974 1.495606 27 1 0 2.481560 1.366225 1.779678 28 1 0 0.960159 2.214684 1.643572 29 6 0 0.948224 0.163648 2.431807 30 1 0 1.573500 -0.585382 2.870991 31 1 0 0.444211 0.706048 3.204253 32 6 0 -0.064163 -0.720106 1.679709 33 1 0 -0.757958 -0.453190 0.910096 34 1 0 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 C 1.200000 2.255128 3.518068 4.127372 3.518068 12 H 1.854966 2.337898 3.708994 4.597543 4.242377 13 H 1.854966 3.115604 4.242388 4.595399 3.708982 14 C 2.246186 3.067773 4.259490 4.862187 4.259520 15 H 2.943705 3.996535 5.165344 5.601814 4.772366 16 H 2.989384 3.435139 4.667885 5.492246 5.103978 17 C 2.475466 2.969263 3.767512 4.208349 3.767569 18 H 3.126987 3.186134 3.926648 4.597454 4.465296 19 H 3.239975 3.869042 4.472145 4.619657 4.010806 20 C 1.814006 2.053215 2.462953 2.740432 2.463012 21 H 1.789535 1.255198 1.730542 2.556322 2.769087 22 H 1.315096 2.143059 2.597172 2.564502 1.780857 23 C 4.126313 3.654307 2.391274 1.200000 2.329684 24 H 4.585173 4.363075 3.233642 1.859609 2.418933 25 H 4.537252 3.794708 2.428100 1.788729 3.124935 26 C 4.842692 4.350318 3.153362 2.246186 3.164635 27 H 5.560159 4.848526 3.587468 3.009334 4.128678 28 H 5.497375 5.203689 4.063597 2.914614 3.497536 29 C 4.172739 3.781731 2.954975 2.475466 3.063133 30 H 4.319309 3.713915 3.027504 3.057501 3.776893 31 H 4.857860 4.679808 3.965063 3.321040 3.597115 32 C 2.718941 2.668411 2.261396 1.884596 1.910980 33 H 2.430658 2.753388 2.428635 1.655259 0.932364 34 H 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 C 2.255128 2.538897 4.393655 4.393655 2.538897 12 H 3.115590 2.196687 4.409826 5.189017 3.507815 13 H 2.337879 3.507837 5.189032 4.409808 2.196652 14 C 3.067815 3.197105 5.061679 5.061724 3.197176 15 H 3.473757 4.185570 6.033543 5.432914 3.260661 16 H 4.007695 3.240961 5.302792 5.969484 4.244875 17 C 2.969336 3.302619 4.515622 4.515705 3.302733 18 H 3.830373 3.249444 4.455060 5.274392 4.304712 19 H 3.325053 4.322837 5.249618 4.544988 3.432980 20 C 2.053286 2.766414 3.303990 3.304068 2.766507 21 H 2.499719 1.842175 2.428269 3.759993 3.410963 22 H 1.009382 3.046174 3.615984 2.602454 1.725285 23 C 3.614304 4.530331 2.656699 2.558375 4.473380 24 H 3.798845 5.311676 3.617031 2.227453 4.482470 25 H 4.274267 4.506996 2.305595 3.484223 5.209324 26 C 4.358497 5.144977 3.260610 3.279815 5.157169 27 H 5.261583 5.488089 3.370206 4.326991 6.122392 28 H 4.774758 6.073694 4.272840 3.272487 5.416804 29 C 3.866833 4.508121 3.240528 3.413049 4.633685 30 H 4.346528 4.213901 3.097816 4.311485 5.171983 31 H 4.372427 5.428222 4.309177 3.696217 4.955665 32 C 2.378729 3.548025 3.008315 2.543928 3.163873 33 H 1.597554 3.779862 3.364457 1.565528 2.327803 34 H 2.697733 2.785148 1.973551 3.104682 3.674397 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 1.540000 2.148081 2.148081 0.000000 15 H 2.073458 2.732148 2.157126 1.070000 0.000000 16 H 2.277358 2.448556 3.010450 1.070000 1.747303 17 C 2.515256 3.224992 3.224992 1.540000 2.272857 18 H 3.173524 3.616232 4.041129 2.151777 2.992852 19 H 3.315595 4.154865 3.800703 2.270481 2.607520 20 C 2.551366 3.272512 3.272512 2.463712 3.266408 21 H 2.605861 2.995512 3.512389 2.791091 3.764710 22 H 2.165548 3.053398 2.598166 2.524215 3.108884 23 C 5.326183 5.783725 5.765602 6.009622 6.742151 24 H 5.759696 6.289249 6.019937 6.534129 7.148468 25 H 5.715943 5.992755 6.220828 6.508913 7.317457 26 C 5.995484 6.535718 6.539625 6.320135 7.072774 27 H 6.695383 7.129410 7.337194 6.972090 7.802109 28 H 6.638647 7.277410 7.062540 6.944009 7.592642 29 C 5.194642 5.798362 5.838601 5.197548 5.960916 30 H 5.236618 5.714934 6.027499 5.082667 5.944264 31 H 5.804572 6.519232 6.363724 5.630515 6.273640 32 C 3.730168 4.432324 4.311938 3.849898 4.569075 33 H 3.486042 4.278926 3.832619 3.895477 4.462626 34 H 3.663717 4.129907 4.404622 3.960000 4.838434 16 17 18 19 20 16 H 0.000000 17 C 1.944979 0.000000 18 H 2.001138 1.070000 0.000000 19 H 2.741579 1.070000 1.747303 0.000000 20 C 3.040900 1.472799 2.004873 2.015463 0.000000 21 H 3.127783 2.092006 2.210532 2.897345 1.070000 22 H 3.374147 2.054120 2.873650 2.452924 1.070000 23 C 6.616919 5.220740 5.536812 5.519039 3.753315 24 H 7.254963 5.829388 6.287062 6.029069 4.383257 25 H 7.019570 5.818233 6.018432 6.255984 4.364076 26 C 6.833389 5.206038 5.365584 5.318260 3.868051 27 H 7.360067 5.814099 5.794032 5.984044 4.539757 28 H 7.544995 5.808361 6.073862 5.755597 4.516766 29 C 5.628950 3.908132 3.981185 3.956347 2.761921 30 H 5.313084 3.747949 3.533068 3.921698 2.814080 31 H 6.096415 4.235943 4.359646 4.007197 3.306601 32 C 4.443264 2.753534 3.140100 2.935323 1.408885 33 H 4.682136 3.114870 3.763898 3.262792 1.794117 34 H 4.395775 3.023618 3.173369 3.512871 1.644312 21 22 23 24 25 21 H 0.000000 22 H 1.749766 0.000000 23 C 3.588229 3.657930 0.000000 24 H 4.378861 4.063765 1.070000 0.000000 25 H 3.948814 4.336420 1.070000 1.747303 0.000000 26 C 3.840348 4.088459 1.540000 2.182196 2.174893 27 H 4.340126 4.916507 2.244935 2.968803 2.429216 28 H 4.676591 4.602780 2.088111 2.218741 2.841065 29 C 2.895708 3.276293 2.515256 3.266352 3.206888 30 H 2.720747 3.602226 3.228734 4.129588 3.675864 31 H 3.696936 3.772747 3.253000 3.778992 4.060055 32 C 1.818494 1.737484 2.607068 3.237697 3.382948 33 H 2.304757 1.401076 2.495978 2.816285 3.368319 34 H 1.320541 2.122052 2.398944 3.269540 2.863509 26 27 28 29 30 26 C 0.000000 27 H 1.070000 0.000000 28 H 1.070000 1.747303 0.000000 29 C 1.540000 2.054892 2.197318 0.000000 30 H 2.318270 2.413359 3.118191 1.070000 0.000000 31 H 2.065128 2.572166 2.231123 1.070000 1.747613 32 C 2.515256 3.292943 3.108623 1.540000 2.029592 33 H 2.868497 3.815876 3.256910 2.367942 3.049308 34 H 2.523755 3.068544 3.392135 1.780239 1.888724 31 32 33 34 31 H 0.000000 32 C 2.148626 0.000000 33 H 2.837640 1.070000 0.000000 34 H 2.728465 1.070000 1.747303 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7502822 0.6274633 0.5683111 Leave Link 202 at Tue May 4 15:04:54 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l120.exe) ONIOM: Cut between C /H 11 and C 1 factor= 0.723886 0.723886 ONIOM: Cut between C /H 23 and C 4 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: generating point 3 -- low level on real system. -------------------------------------------------------------------------------- #P Test IOp(2/15=1,5/32=2,5/38=1) AM1 Geom=Connect orbitals_flat Point 3 -- low level on real system. 0 1 C -0.861573850000 -2.705360530000 0.001750920000 C 0.539826080000 -2.705430640000 0.002179930000 C 1.240587010000 -1.491817950000 0.001614740000 C 0.597351930000 -0.167438110000 0.003803130000 C -0.861451930000 -0.278065030000 0.000192820000 C -1.562212860000 -1.491677720000 0.000757740000 H 1.074779510000 -3.632104400000 0.002938500000 H 2.310586960000 -1.491871490000 0.001941870000 H -1.396405360000 0.648608730000 -0.000564350000 H -2.632212810000 -1.491624180000 0.000431570000 C -1.461626020000 -3.744560780000 0.002233740000 H -0.883254000000 -4.490611640000 -0.501545890000 H -2.396418800000 -3.616885180000 -0.502505210000 C -1.719078100000 -4.188834530000 1.454108130000 H -2.768405890000 -4.397214490000 1.473831030000 H -1.183313270000 -5.015854910000 1.871113330000 C -1.120889690000 -3.151797470000 2.422779770000 H -0.295044350000 -3.582882240000 2.949130780000 H -1.757388370000 -2.640977520000 3.114756950000 C -0.491401960000 -2.062459720000 1.657126450000 H 0.419228440000 -2.410829260000 1.216341990000 H -1.182658170000 -1.788160340000 0.887825010000 C 1.149594050000 0.897498870000 0.034427810000 H 0.548557320000 1.633329240000 -0.457719050000 H 2.046840460000 0.736917510000 -0.525984990000 C 1.453825550000 1.276974390000 1.495605940000 H 2.481559650000 1.366224510000 1.779678200000 H 0.960159280000 2.214684190000 1.643571970000 C 0.948223970000 0.163648320000 2.431806830000 H 1.573500390000 -0.585382130000 2.870991040000 H 0.444210660000 0.706048150000 3.204252960000 C -0.064162800000 -0.720106020000 1.679708890000 H -0.757957550000 -0.453189660000 0.910095680000 H 0.810572600000 -1.149794240000 1.238000830000 1 2 1.500 6 1.500 11 1.000 2 3 1.500 7 1.000 1 1.500 3 4 1.500 8 1.000 2 1.500 4 5 1.500 23 1.000 3 1.500 5 6 1.500 9 1.000 4 1.500 6 10 1.000 1 1.500 5 1.500 7 2 1.000 8 3 1.000 9 5 1.000 10 6 1.000 11 12 1.000 13 1.000 14 1.000 1 1.000 12 11 1.000 13 11 1.000 14 15 1.000 16 1.000 17 1.000 11 1.000 15 14 1.000 16 14 1.000 17 18 1.000 19 1.000 20 1.000 14 1.000 18 17 1.000 19 17 1.000 20 21 1.000 22 1.000 32 1.000 17 1.000 21 20 1.000 22 20 1.000 23 24 1.000 25 1.000 26 1.000 4 1.000 24 23 1.000 25 23 1.000 26 27 1.000 28 1.000 29 1.000 23 1.000 27 26 1.000 28 26 1.000 29 30 1.000 31 1.000 32 1.000 26 1.000 30 29 1.000 31 29 1.000 32 33 1.000 34 1.000 20 1.000 29 1.000 33 32 1.000 34 32 1.000 -------------------------------------------------------------------------------- Leave Link 120 at Tue May 4 15:04:54 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l120.exe) ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: generating point 2 -- high level on model system. -------------------------------------------------------------------------------- #P Test IOp(2/15=1,5/32=2,5/38=1) RHF/STO-3G Geom=Connect orbitals_flat Point 2 -- high level on model system. 0 1 C -0.861573850000 -2.705360530000 0.001750920000 C 0.539826080000 -2.705430640000 0.002179930000 C 1.240587010000 -1.491817950000 0.001614740000 C 0.597351930000 -0.167438110000 0.003803130000 C -0.861451930000 -0.278065030000 0.000192820000 C -1.562212860000 -1.491677720000 0.000757740000 H 1.074779510000 -3.632104400000 0.002938500000 H 2.310586960000 -1.491871490000 0.001941870000 H -1.396405360000 0.648608730000 -0.000564350000 H -2.632212810000 -1.491624180000 0.000431570000 H(Iso=12) -1.295943091445 -3.457622827963 0.002100426539 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -0.883254000000 -4.490611640000 -0.501545890000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -2.396418800000 -3.616885180000 -0.502505210000 Bq-#1(Iso=12) -1.719078100000 -4.188834530000 1.454108130000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -2.768405890000 -4.397214490000 1.473831030000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -1.183313270000 -5.015854910000 1.871113330000 Bq-#1(Iso=12) -1.120889690000 -3.151797470000 2.422779770000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -0.295044350000 -3.582882240000 2.949130780000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -1.757388370000 -2.640977520000 3.114756950000 Bq-#1(Iso=12) -0.491401960000 -2.062459720000 1.657126450000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 0.419228440000 -2.410829260000 1.216341990000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -1.182658170000 -1.788160340000 0.887825010000 H(Iso=12) 0.997112155446 0.603454641191 0.025971900794 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 0.548557320000 1.633329240000 -0.457719050000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 2.046840460000 0.736917510000 -0.525984990000 Bq-#1(Iso=12) 1.453825550000 1.276974390000 1.495605940000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 2.481559650000 1.366224510000 1.779678200000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 0.960159280000 2.214684190000 1.643571970000 Bq-#1(Iso=12) 0.948223970000 0.163648320000 2.431806830000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 1.573500390000 -0.585382130000 2.870991040000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 0.444210660000 0.706048150000 3.204252960000 Bq-#1(Iso=12) -0.064162800000 -0.720106020000 1.679708890000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -0.757957550000 -0.453189660000 0.910095680000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 0.810572600000 -1.149794240000 1.238000830000 1 2 1.500 6 1.500 11 1.000 2 3 1.500 7 1.000 1 1.500 3 4 1.500 8 1.000 2 1.500 4 5 1.500 23 1.000 3 1.500 5 6 1.500 9 1.000 4 1.500 6 10 1.000 1 1.500 5 1.500 7 2 1.000 8 3 1.000 9 5 1.000 10 6 1.000 11 12 1.000 13 1.000 14 1.000 1 1.000 12 11 1.000 13 11 1.000 14 15 1.000 16 1.000 17 1.000 11 1.000 15 14 1.000 16 14 1.000 17 18 1.000 19 1.000 20 1.000 14 1.000 18 17 1.000 19 17 1.000 20 21 1.000 22 1.000 32 1.000 17 1.000 21 20 1.000 22 20 1.000 23 24 1.000 25 1.000 26 1.000 4 1.000 24 23 1.000 25 23 1.000 26 27 1.000 28 1.000 29 1.000 23 1.000 27 26 1.000 28 26 1.000 29 30 1.000 31 1.000 32 1.000 26 1.000 30 29 1.000 31 29 1.000 32 33 1.000 34 1.000 20 1.000 29 1.000 33 32 1.000 34 32 1.000 -------------------------------------------------------------------------------- Leave Link 120 at Tue May 4 15:04:54 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l120.exe) ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: generating point 1 -- low level on model system. -------------------------------------------------------------------------------- #P Test IOp(2/15=1,5/32=2,5/38=1) AM1 Geom=Connect orbitals_flat Point 1 -- low level on model system. 0 1 C -0.861573850000 -2.705360530000 0.001750920000 C 0.539826080000 -2.705430640000 0.002179930000 C 1.240587010000 -1.491817950000 0.001614740000 C 0.597351930000 -0.167438110000 0.003803130000 C -0.861451930000 -0.278065030000 0.000192820000 C -1.562212860000 -1.491677720000 0.000757740000 H 1.074779510000 -3.632104400000 0.002938500000 H 2.310586960000 -1.491871490000 0.001941870000 H -1.396405360000 0.648608730000 -0.000564350000 H -2.632212810000 -1.491624180000 0.000431570000 H(Iso=12) -1.295943091445 -3.457622827963 0.002100426539 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -0.883254000000 -4.490611640000 -0.501545890000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -2.396418800000 -3.616885180000 -0.502505210000 Bq-#1(Iso=12) -1.719078100000 -4.188834530000 1.454108130000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -2.768405890000 -4.397214490000 1.473831030000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -1.183313270000 -5.015854910000 1.871113330000 Bq-#1(Iso=12) -1.120889690000 -3.151797470000 2.422779770000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -0.295044350000 -3.582882240000 2.949130780000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -1.757388370000 -2.640977520000 3.114756950000 Bq-#1(Iso=12) -0.491401960000 -2.062459720000 1.657126450000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 0.419228440000 -2.410829260000 1.216341990000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -1.182658170000 -1.788160340000 0.887825010000 H(Iso=12) 0.997112155446 0.603454641191 0.025971900794 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 0.548557320000 1.633329240000 -0.457719050000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 2.046840460000 0.736917510000 -0.525984990000 Bq-#1(Iso=12) 1.453825550000 1.276974390000 1.495605940000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 2.481559650000 1.366224510000 1.779678200000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 0.960159280000 2.214684190000 1.643571970000 Bq-#1(Iso=12) 0.948223970000 0.163648320000 2.431806830000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 1.573500390000 -0.585382130000 2.870991040000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 0.444210660000 0.706048150000 3.204252960000 Bq-#1(Iso=12) -0.064162800000 -0.720106020000 1.679708890000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -0.757957550000 -0.453189660000 0.910095680000 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 0.810572600000 -1.149794240000 1.238000830000 1 2 1.500 6 1.500 11 1.000 2 3 1.500 7 1.000 1 1.500 3 4 1.500 8 1.000 2 1.500 4 5 1.500 23 1.000 3 1.500 5 6 1.500 9 1.000 4 1.500 6 10 1.000 1 1.500 5 1.500 7 2 1.000 8 3 1.000 9 5 1.000 10 6 1.000 11 12 1.000 13 1.000 14 1.000 1 1.000 12 11 1.000 13 11 1.000 14 15 1.000 16 1.000 17 1.000 11 1.000 15 14 1.000 16 14 1.000 17 18 1.000 19 1.000 20 1.000 14 1.000 18 17 1.000 19 17 1.000 20 21 1.000 22 1.000 32 1.000 17 1.000 21 20 1.000 22 20 1.000 23 24 1.000 25 1.000 26 1.000 4 1.000 24 23 1.000 25 23 1.000 26 27 1.000 28 1.000 29 1.000 23 1.000 27 26 1.000 28 26 1.000 29 30 1.000 31 1.000 32 1.000 26 1.000 30 29 1.000 31 29 1.000 32 33 1.000 34 1.000 20 1.000 29 1.000 33 32 1.000 34 32 1.000 -------------------------------------------------------------------------------- Leave Link 120 at Tue May 4 15:04:54 2010, MaxMem= 117964800 cpu: 0.0 No executable for file l0.exe. Search path GAUSS_EXEDIR is "/home/gaussian-devel/gaussiandvh08_pgi_806/gdv/bsd:/home/gaussian-devel/gaussiandvh08_pgi_806/gdv"