Entering Link 1 = C:\Gaussian\l1.exe PID= 152. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 08-Jun-2004 ********************************************* %chk=PhCCCC.chk %mem=100MB %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB --------------------------------------------------------------------- #p b3lyp/sto-3g guess=read geom=allcheck pop=full iop(3/33=1,3/36=-1) --------------------------------------------------------------------- 1/29=7,38=1/1; 2/40=1/2; 3/6=3,11=2,16=1,25=1,30=1,33=1,36=-1,74=-5/1,2,3; 4/5=1/1; 5/5=2,32=1,38=6/2; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Tue Jun 08 16:54:24 2004, MaxMem= 13107200 cpu: 2.0 (Enter C:\Gaussian\l101.exe) ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: PhCCCC.chk Charge = 0 Multiplicity = 1 C,0,-1.2665282314,0.,-0.6759234384 C,0,-1.1952729704,0.,0.7434426948 C,0,0.042966895,0.,1.4013577942 C,0,1.2665282314,0.,0.6759234384 C,0,1.1952729704,0.,-0.7434426948 H,0,-2.1195673318,0.,1.3354294411 H,0,0.074520287,0.,2.4995668645 H,0,2.1195673318,0.,-1.3354294411 C,0,2.5613291298,0.,1.4284632991 C,0,3.7965105345,0.,0.8980075471 H,0,3.9756208258,0.,-0.1832480927 H,0,2.4514372375,0.,2.5233689466 H,0,4.688629921,0.,1.5350627896 C,0,-2.5613291298,0.,-1.4284632991 H,0,-2.4514372375,0.,-2.5233689466 C,0,-3.7965105345,0.,-0.8980075471 H,0,-3.9756208258,0.,0.1832480927 H,0,-4.688629921,0.,-1.5350627896 C,0,-0.042966895,0.,-1.4013577942 H,0,-0.074520287,0.,-2.4995668645 Recover connectivity data from disk. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 IAtSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 IAtSpn= 1 1 1 0 1 0 1 1 0 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Leave Link 101 at Tue Jun 08 16:54:25 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266528 0.000000 -0.675923 2 6 0 -1.195273 0.000000 0.743443 3 6 0 0.042967 0.000000 1.401358 4 6 0 1.266528 0.000000 0.675923 5 6 0 1.195273 0.000000 -0.743443 6 1 0 -2.119567 0.000000 1.335429 7 1 0 0.074520 0.000000 2.499567 8 1 0 2.119567 0.000000 -1.335429 9 6 0 2.561329 0.000000 1.428463 10 6 0 3.796511 0.000000 0.898008 11 1 0 3.975621 0.000000 -0.183248 12 1 0 2.451437 0.000000 2.523369 13 1 0 4.688630 0.000000 1.535063 14 6 0 -2.561329 0.000000 -1.428463 15 1 0 -2.451437 0.000000 -2.523369 16 6 0 -3.796511 0.000000 -0.898008 17 1 0 -3.975621 0.000000 0.183248 18 1 0 -4.688630 0.000000 -1.535063 19 6 0 -0.042967 0.000000 -1.401358 20 1 0 -0.074520 0.000000 -2.499567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402173 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815233 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167106 1.098662 2.178660 3.431209 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818548 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265250 5.253275 4.239899 2.842069 2.836221 12 H 4.904971 4.057910 2.656998 2.194781 3.500001 13 H 6.352351 5.936916 4.647587 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818548 15 H 2.194781 3.500001 4.650326 4.904971 4.057910 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265250 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402173 20 H 2.178660 3.431209 3.902693 3.447049 2.167106 6 7 8 9 10 6 H 0.000000 7 H 2.483795 0.000000 8 H 5.010364 4.346195 0.000000 9 C 4.681821 2.707671 2.798974 0.000000 10 C 5.932227 4.051938 2.792916 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722847 2.377036 3.873043 1.100407 2.109744 13 H 6.811123 4.713839 3.852247 2.129970 1.096228 14 C 2.798974 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622308 4.722847 6.383166 7.123389 16 C 2.792916 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852247 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902693 2.163539 3.845809 4.475340 20 H 4.346195 5.001355 2.483795 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860369 2.445768 0.000000 14 C 6.654493 6.383166 7.832266 0.000000 15 H 6.839828 7.036174 8.212882 1.100407 0.000000 16 C 7.804928 7.123389 8.827086 1.344268 2.109744 17 H 7.959684 6.839828 8.769073 2.144256 3.106270 18 H 8.769073 8.212882 9.867050 2.129970 2.445768 19 C 4.199147 4.650326 5.568714 2.518508 2.656998 20 H 4.665723 5.622308 6.242262 2.707671 2.377036 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860369 0.000000 19 C 3.787143 4.239899 4.647587 0.000000 20 H 4.051938 4.734562 4.713839 1.098662 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904434 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904434 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742014 0.000000 12 1 0 -1.681904 3.090005 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090005 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742014 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264911 0.6849396 0.5966127 Leave Link 202 at Tue Jun 08 16:54:28 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l301.exe) Standard basis: STO-3G (5D, 7F) Coordinates in L301: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904434 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904434 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742014 0.000000 12 1 0 -1.681904 3.090005 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090005 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742014 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- LdAtmC: AtmChg= 6.000000 6.000000 6.000000 6.000000 6.000000 LdAtmC: AtmChg= 1.000000 1.000000 1.000000 6.000000 6.000000 LdAtmC: AtmChg= 1.000000 1.000000 1.000000 6.000000 1.000000 LdAtmC: AtmChg= 6.000000 1.000000 1.000000 6.000000 1.000000 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 NEqShl: 1 2 3 4 1 1 7 1 7 2 2 8 2 8 3 3 9 3 9 4 4 10 4 10 5 5 28 5 28 6 6 29 6 29 7 7 1 7 1 8 8 2 8 2 9 9 3 9 3 10 10 4 10 4 11 11 13 11 13 12 12 30 12 30 13 13 11 13 11 14 14 21 14 21 15 15 22 15 22 16 16 24 16 24 17 17 25 17 25 18 18 26 18 26 19 19 23 19 23 20 20 27 20 27 21 21 14 21 14 22 22 15 22 15 23 23 19 23 19 24 24 16 24 16 25 25 17 25 17 26 26 18 26 18 27 27 20 27 20 28 28 5 28 5 29 29 6 29 6 30 30 12 30 12 NEqBas: 1 2 3 4 1 1 16 1 16 2 2 17 2 17 3 3 -18 3 -18 4 4 -19 4 -19 5 5 20 -5 -20 6 6 21 6 21 7 7 22 7 22 8 8 -23 8 -23 9 9 -24 9 -24 10 10 25 -10 -25 11 11 55 11 55 12 12 56 12 56 13 13 -57 13 -57 14 14 -58 14 -58 15 15 59 -15 -59 16 16 1 16 1 17 17 2 17 2 18 18 -3 18 -3 19 19 -4 19 -4 20 20 5 -20 -5 21 21 6 21 6 22 22 7 22 7 23 23 -8 23 -8 24 24 -9 24 -9 25 25 10 -25 -10 26 26 28 26 28 27 27 60 27 60 28 28 26 28 26 29 29 42 29 42 30 30 43 30 43 31 31 -44 31 -44 32 32 -45 32 -45 33 33 46 -33 -46 34 34 48 34 48 35 35 49 35 49 36 36 -50 36 -50 37 37 -51 37 -51 38 38 52 -38 -52 39 39 53 39 53 40 40 47 40 47 41 41 54 41 54 42 42 29 42 29 43 43 30 43 30 44 44 -31 44 -31 45 45 -32 45 -32 46 46 33 -46 -33 47 47 40 47 40 48 48 34 48 34 49 49 35 49 35 50 50 -36 50 -36 51 51 -37 51 -37 52 52 38 -52 -38 53 53 39 53 39 54 54 41 54 41 55 55 11 55 11 56 56 12 56 12 57 57 -13 57 -13 58 58 -14 58 -14 59 59 15 -59 -15 60 60 27 60 27 NEqShl: 1 2 3 4 1 1 7 1 7 2 2 8 2 8 3 3 9 3 9 4 4 10 4 10 5 5 28 5 28 6 6 29 6 29 7 7 1 7 1 8 8 2 8 2 9 9 3 9 3 10 10 4 10 4 11 11 13 11 13 12 12 30 12 30 13 13 11 13 11 14 14 21 14 21 15 15 22 15 22 16 16 24 16 24 17 17 25 17 25 18 18 26 18 26 19 19 23 19 23 20 20 27 20 27 21 21 14 21 14 22 22 15 22 15 23 23 19 23 19 24 24 16 24 16 25 25 17 25 17 26 26 18 26 18 27 27 20 27 20 28 28 5 28 5 29 29 6 29 6 30 30 12 30 12 NEqBas: 1 2 3 4 1 1 16 1 16 2 2 17 2 17 3 3 -18 3 -18 4 4 -19 4 -19 5 5 20 -5 -20 6 6 21 6 21 7 7 22 7 22 8 8 -23 8 -23 9 9 -24 9 -24 10 10 25 -10 -25 11 11 55 11 55 12 12 56 12 56 13 13 -57 13 -57 14 14 -58 14 -58 15 15 59 -15 -59 16 16 1 16 1 17 17 2 17 2 18 18 -3 18 -3 19 19 -4 19 -4 20 20 5 -20 -5 21 21 6 21 6 22 22 7 22 7 23 23 -8 23 -8 24 24 -9 24 -9 25 25 10 -25 -10 26 26 28 26 28 27 27 60 27 60 28 28 26 28 26 29 29 42 29 42 30 30 43 30 43 31 31 -44 31 -44 32 32 -45 32 -45 33 33 46 -33 -46 34 34 48 34 48 35 35 49 35 49 36 36 -50 36 -50 37 37 -51 37 -51 38 38 52 -38 -52 39 39 53 39 53 40 40 47 40 47 41 41 54 41 54 42 42 29 42 29 43 43 30 43 30 44 44 -31 44 -31 45 45 -32 45 -32 46 46 33 -46 -33 47 47 40 47 40 48 48 34 48 34 49 49 35 49 35 50 50 -36 50 -36 51 51 -37 51 -37 52 52 38 -52 -38 53 53 39 53 39 54 54 41 54 41 55 55 11 55 11 56 56 12 56 12 57 57 -13 57 -13 58 58 -14 58 -14 59 59 15 -59 -15 60 60 27 60 27 There are 25 symmetry adapted basis functions of AG symmetry. 1 1 16 16 1 2 2 17 17 2 3 3 -18 -18 3 4 4 -19 -19 4 5 6 21 21 6 6 7 22 22 7 7 8 -23 -23 8 8 9 -24 -24 9 9 11 55 55 11 10 12 56 56 12 11 13 -57 -57 13 12 14 -58 -58 14 13 26 28 28 26 14 27 60 60 27 15 29 42 42 29 16 30 43 43 30 17 31 -44 -44 31 18 32 -45 -45 32 19 34 48 48 34 20 35 49 49 35 21 36 -50 -50 36 22 37 -51 -51 37 23 39 53 53 39 24 40 47 47 40 25 41 54 54 41 There are 5 symmetry adapted basis functions of BG symmetry. 26 5 -20 -20 5 27 10 -25 -25 10 28 15 -59 -59 15 29 33 -46 -46 33 30 38 -52 -52 38 There are 5 symmetry adapted basis functions of AU symmetry. 31 5 20 20 5 32 10 25 25 10 33 15 59 59 15 34 33 46 46 33 35 38 52 52 38 There are 25 symmetry adapted basis functions of BU symmetry. 36 1 -16 -16 1 37 2 -17 -17 2 38 3 18 18 3 39 4 19 19 4 40 6 -21 -21 6 41 7 -22 -22 7 42 8 23 23 8 43 9 24 24 9 44 11 -55 -55 11 45 12 -56 -56 12 46 13 57 57 13 47 14 58 58 14 48 26 -28 -28 26 49 27 -60 -60 27 50 29 -42 -42 29 51 30 -43 -43 30 52 31 44 44 31 53 32 45 45 32 54 34 -48 -48 34 55 35 -49 -49 35 56 36 50 50 36 57 37 51 51 37 58 39 -53 -53 39 59 40 -47 -47 40 60 41 -54 -54 41 Order= 1 4 2 3 Reordered character table: 1 2 3 4 1 1 1 1 1 2 1 -1 1 -1 3 1 -1 -1 1 4 1 1 -1 -1 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8993288159 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jun 08 16:54:30 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\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. One-electron integral symmetry used in STVInt Entering OneElI... Calculate overlap and kinetic energy integrals NBasis = 60 MinDer = 0 MaxDer = 0 Requested accuracy = 0.1000D-12 Symmetry will be used PRISM was handed 13010916 working-precision words and 438 shell-pairs *** Overlap *** 1 2 3 4 5 1 0.100000D+01 2 0.248362D+00 0.100000D+01 3 0.000000D+00 0.000000D+00 0.100000D+01 4 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 6 0.000000D+00 0.356474D-01 -0.555212D-01 0.203648D-01 0.000000D+00 7 0.356474D-01 0.354146D+00 -0.356945D+00 0.130925D+00 0.000000D+00 8 0.555212D-01 0.356945D+00 -0.263845D+00 0.171962D+00 0.000000D+00 9 -0.203648D-01 -0.130925D+00 0.171962D+00 0.141907D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.204981D+00 11 0.000000D+00 0.159334D-02 -0.242051D-02 0.283361D-02 0.000000D+00 12 0.159334D-02 0.563300D-01 -0.543522D-01 0.636284D-01 0.000000D+00 13 0.242051D-02 0.543522D-01 -0.343642D-01 0.675905D-01 0.000000D+00 14 -0.283361D-02 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0.000000D+00 0.760032D+00 48 0.000000D+00 -0.244243D-02 0.158911D+02 49 0.000000D+00 -0.146794D-01 -0.858900D-01 0.472250D+00 50 0.000000D+00 0.134605D-02 0.000000D+00 0.000000D+00 0.147773D+01 51 0.000000D+00 0.553174D-03 0.000000D+00 0.000000D+00 0.000000D+00 52 0.900932D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 53 0.000000D+00 -0.575572D-02 -0.107283D-01 0.104917D+00 -0.255078D+00 54 0.000000D+00 -0.109601D-01 -0.107361D-01 0.104840D+00 0.806433D-01 55 0.000000D+00 -0.112977D-02 0.000000D+00 -0.117221D-04 -0.158552D-04 56 0.000000D+00 -0.116084D-01 -0.117221D-04 -0.173240D-02 -0.119171D-02 57 0.000000D+00 -0.124591D-02 0.158552D-04 0.119171D-02 0.339258D-03 58 0.000000D+00 0.920257D-02 0.341468D-04 0.256654D-02 0.179413D-02 59 -0.401247D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 60 0.000000D+00 -0.112525D-01 -0.150471D-04 -0.100721D-02 -0.101652D-02 51 52 53 54 55 51 0.147773D+01 52 0.000000D+00 0.147773D+01 53 0.352275D-01 0.000000D+00 0.760032D+00 54 -0.244392D+00 0.000000D+00 -0.773196D-02 0.760032D+00 55 -0.341468D-04 0.000000D+00 -0.676765D-05 -0.101874D-05 0.158911D+02 56 -0.256654D-02 0.000000D+00 -0.644598D-03 -0.224468D-03 -0.858900D-01 57 0.179413D-02 0.000000D+00 0.661029D-03 0.107480D-03 0.000000D+00 58 0.337016D-02 0.000000D+00 0.810069D-03 0.384426D-03 0.000000D+00 59 0.000000D+00 -0.493796D-03 0.000000D+00 0.000000D+00 0.000000D+00 60 -0.118805D-02 0.000000D+00 -0.224727D-03 -0.236504D-03 -0.108141D-01 56 57 58 59 60 56 0.472250D+00 57 0.000000D+00 0.147773D+01 58 0.000000D+00 0.000000D+00 0.147773D+01 59 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01 60 0.104056D+00 0.242052D+00 -0.829415D-01 0.000000D+00 0.760032D+00 Entering OneElI... Calculate potential energy integrals NBasis = 60 MinDer = 0 MaxDer = 0 Requested accuracy = 0.1000D-12 Symmetry will be used PRISM was handed 13014961 working-precision words and 418 shell-pairs ***** Potential Energy ***** 1 2 3 4 5 1 0.481640D+02 2 0.779629D+01 0.196676D+02 3 -0.140200D-01 -0.162277D+00 0.198059D+02 4 0.471856D-01 0.541674D+00 -0.201550D-01 0.199906D+02 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.190656D+02 6 0.121037D-04 0.110712D+01 -0.172441D+01 0.635086D+00 0.000000D+00 7 0.113144D+01 0.681854D+01 -0.684598D+01 0.270899D+01 0.000000D+00 8 0.176366D+01 0.709793D+01 -0.533918D+01 0.351268D+01 0.000000D+00 9 -0.645440D+00 -0.238217D+01 0.309413D+01 0.257498D+01 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.361490D+01 11 0.000000D+00 0.480763D-01 -0.737248D-01 0.864170D-01 0.000000D+00 12 0.492758D-01 0.107621D+01 -0.104542D+01 0.121710D+01 0.000000D+00 13 0.756492D-01 0.104560D+01 -0.677855D+00 0.129733D+01 0.000000D+00 14 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