Entering Link 1 = D:\G09W\l1.exe PID= 1628. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, 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, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 12-Sep-2015 ****************************************** %Mem=1536MB %Chk=Ni.chk %NProc=4 Will use up to 4 processors via shared memory. ----------------------------------- #p HF/Gen Int(DKH,NoBasisTransform) ----------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=9,16=1,25=1,30=1,60=-1,91=4/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Sat Sep 12 06:04:23 2015, MaxMem= 201326592 cpu: 0.0 (Enter D:\G09W\l101.exe) -- Ni -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ni NAtoms= 1 NQM= 1 NQMF= 0 NMic= 0 NMicF= 0 NTot= 1. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 IAtWgt= 58 AtmWgt= 57.9353471 NucSpn= 0 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 0.0000000 Leave Link 101 at Sat Sep 12 06:04:23 2015, MaxMem= 201326592 cpu: 0.0 (Enter D:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Ni Framework group OH[O(Ni)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Sat Sep 12 06:04:23 2015, MaxMem= 201326592 cpu: 0.0 (Enter D:\G09W\l301.exe) General basis read from cards: (5D, 7F) Centers: 1 S 21 1.00 Exponent= 5.0480100000D+06 Coefficients= 1.6488000000D-04 Exponent= 7.5591810000D+05 Coefficients= 4.7472000000D-04 Exponent= 1.7202620000D+05 Coefficients= 1.2964100000D-03 Exponent= 4.8724570000D+04 Coefficients= 3.3162500000D-03 Exponent= 1.5894890000D+04 Coefficients= 8.4845100000D-03 Exponent= 5.7374680000D+03 Coefficients= 2.1813640000D-02 Exponent= 2.2370510000D+03 Coefficients= 5.5141270000D-02 Exponent= 9.2703020000D+02 Coefficients= 1.2848602000D-01 Exponent= 4.0334610000D+02 Coefficients= 2.5135433000D-01 Exponent= 1.8242820000D+02 Coefficients= 3.5399332000D-01 Exponent= 8.4589170000D+01 Coefficients= 2.7087220000D-01 Exponent= 3.8422930000D+01 Coefficients= 6.5402770000D-02 Exponent= 1.8468790000D+01 Coefficients= -1.1216700000D-03 Exponent= 8.8681900000D+00 Coefficients= 1.8135500000D-03 Exponent= 3.9188700000D+00 Coefficients= -8.3699000000D-04 Exponent= 1.8398530000D+00 Coefficients= 3.5981000000D-04 Exponent= 8.0466300000D-01 Coefficients= -1.3945000000D-04 Exponent= 1.6984600000D-01 Coefficients= 5.5060000000D-05 Exponent= 7.9370000000D-02 Coefficients= -5.0890000000D-05 Exponent= 3.4700000000D-02 Coefficients= 2.4960000000D-05 Exponent= 1.3880000000D-02 Coefficients= -6.6800000000D-06 S 21 1.00 Exponent= 5.0480100000D+06 Coefficients= -5.1410000000D-05 Exponent= 7.5591810000D+05 Coefficients= -1.4817000000D-04 Exponent= 1.7202620000D+05 Coefficients= -4.0539000000D-04 Exponent= 4.8724570000D+04 Coefficients= -1.0405100000D-03 Exponent= 1.5894890000D+04 Coefficients= -2.6786800000D-03 Exponent= 5.7374680000D+03 Coefficients= -6.9698400000D-03 Exponent= 2.2370510000D+03 Coefficients= -1.8060530000D-02 Exponent= 9.2703020000D+02 Coefficients= -4.4357010000D-02 Exponent= 4.0334610000D+02 Coefficients= -9.7025140000D-02 Exponent= 1.8242820000D+02 Coefficients= -1.7158759000D-01 Exponent= 8.4589170000D+01 Coefficients= -1.8607088000D-01 Exponent= 3.8422930000D+01 Coefficients= 6.0521390000D-02 Exponent= 1.8468790000D+01 Coefficients= 5.2621873000D-01 Exponent= 8.8681900000D+00 Coefficients= 4.8916304000D-01 Exponent= 3.9188700000D+00 Coefficients= 8.4519490000D-02 Exponent= 1.8398530000D+00 Coefficients= -1.9212900000D-03 Exponent= 8.0466300000D-01 Coefficients= 1.9663200000D-03 Exponent= 1.6984600000D-01 Coefficients= -3.9929000000D-04 Exponent= 7.9370000000D-02 Coefficients= 4.0796000000D-04 Exponent= 3.4700000000D-02 Coefficients= -1.8314000000D-04 Exponent= 1.3880000000D-02 Coefficients= 5.3620000000D-05 S 21 1.00 Exponent= 5.0480100000D+06 Coefficients= 1.9250000000D-05 Exponent= 7.5591810000D+05 Coefficients= 5.5500000000D-05 Exponent= 1.7202620000D+05 Coefficients= 1.5184000000D-04 Exponent= 4.8724570000D+04 Coefficients= 3.9007000000D-04 Exponent= 1.5894890000D+04 Coefficients= 1.0040800000D-03 Exponent= 5.7374680000D+03 Coefficients= 2.6198700000D-03 Exponent= 2.2370510000D+03 Coefficients= 6.7964600000D-03 Exponent= 9.2703020000D+02 Coefficients= 1.6842530000D-02 Exponent= 4.0334610000D+02 Coefficients= 3.7235180000D-02 Exponent= 1.8242820000D+02 Coefficients= 6.8187370000D-02 Exponent= 8.4589170000D+01 Coefficients= 7.7249490000D-02 Exponent= 3.8422930000D+01 Coefficients= -2.7666330000D-02 Exponent= 1.8468790000D+01 Coefficients= -3.2341949000D-01 Exponent= 8.8681900000D+00 Coefficients= -4.4915778000D-01 Exponent= 3.9188700000D+00 Coefficients= 1.6981037000D-01 Exponent= 1.8398530000D+00 Coefficients= 7.2425123000D-01 Exponent= 8.0466300000D-01 Coefficients= 3.7297298000D-01 Exponent= 1.6984600000D-01 Coefficients= 1.8398000000D-02 Exponent= 7.9370000000D-02 Coefficients= -7.0503000000D-03 Exponent= 3.4700000000D-02 Coefficients= 4.9856400000D-03 Exponent= 1.3880000000D-02 Coefficients= -8.7915000000D-04 S 21 1.00 Exponent= 5.0480100000D+06 Coefficients= -3.9300000000D-06 Exponent= 7.5591810000D+05 Coefficients= -1.1330000000D-05 Exponent= 1.7202620000D+05 Coefficients= -3.1020000000D-05 Exponent= 4.8724570000D+04 Coefficients= -7.9650000000D-05 Exponent= 1.5894890000D+04 Coefficients= -2.0517000000D-04 Exponent= 5.7374680000D+03 Coefficients= -5.3505000000D-04 Exponent= 2.2370510000D+03 Coefficients= -1.3896800000D-03 Exponent= 9.2703020000D+02 Coefficients= -3.4435100000D-03 Exponent= 4.0334610000D+02 Coefficients= -7.6334500000D-03 Exponent= 1.8242820000D+02 Coefficients= -1.4015780000D-02 Exponent= 8.4589170000D+01 Coefficients= -1.6011660000D-02 Exponent= 3.8422930000D+01 Coefficients= 5.8357900000D-03 Exponent= 1.8468790000D+01 Coefficients= 7.0361020000D-02 Exponent= 8.8681900000D+00 Coefficients= 1.0302270000D-01 Exponent= 3.9188700000D+00 Coefficients= -4.8770760000D-02 Exponent= 1.8398530000D+00 Coefficients= -2.1527448000D-01 Exponent= 8.0466300000D-01 Coefficients= -2.2048889000D-01 Exponent= 1.6984600000D-01 Coefficients= 3.1119212000D-01 Exponent= 7.9370000000D-02 Coefficients= 4.8066146000D-01 Exponent= 3.4700000000D-02 Coefficients= 3.4997150000D-01 Exponent= 1.3880000000D-02 Coefficients= 1.5651640000D-02 S 21 1.00 Exponent= 5.0480100000D+06 Coefficients= 4.8200000000D-06 Exponent= 7.5591810000D+05 Coefficients= 1.3920000000D-05 Exponent= 1.7202620000D+05 Coefficients= 3.8000000000D-05 Exponent= 4.8724570000D+04 Coefficients= 9.8050000000D-05 Exponent= 1.5894890000D+04 Coefficients= 2.5049000000D-04 Exponent= 5.7374680000D+03 Coefficients= 6.6182000000D-04 Exponent= 2.2370510000D+03 Coefficients= 1.6882100000D-03 Exponent= 9.2703020000D+02 Coefficients= 4.2873900000D-03 Exponent= 4.0334610000D+02 Coefficients= 9.2132700000D-03 Exponent= 1.8242820000D+02 Coefficients= 1.7742500000D-02 Exponent= 8.4589170000D+01 Coefficients= 1.8637550000D-02 Exponent= 3.8422930000D+01 Coefficients= -4.7215000000D-03 Exponent= 1.8468790000D+01 Coefficients= -9.4822620000D-02 Exponent= 8.8681900000D+00 Coefficients= -1.2912997000D-01 Exponent= 3.9188700000D+00 Coefficients= 8.8427140000D-02 Exponent= 1.8398530000D+00 Coefficients= 3.5589075000D-01 Exponent= 8.0466300000D-01 Coefficients= 4.3643860000D-02 Exponent= 1.6984600000D-01 Coefficients= -7.7382930000D-01 Exponent= 7.9370000000D-02 Coefficients= -4.8540314000D-01 Exponent= 3.4700000000D-02 Coefficients= 6.8861898000D-01 Exponent= 1.3880000000D-02 Coefficients= 6.3315028000D-01 S 21 1.00 Exponent= 5.0480100000D+06 Coefficients= -1.6260000000D-05 Exponent= 7.5591810000D+05 Coefficients= -4.6900000000D-05 Exponent= 1.7202620000D+05 Coefficients= -1.2808000000D-04 Exponent= 4.8724570000D+04 Coefficients= -3.3041000000D-04 Exponent= 1.5894890000D+04 Coefficients= -8.4484000000D-04 Exponent= 5.7374680000D+03 Coefficients= -2.2291600000D-03 Exponent= 2.2370510000D+03 Coefficients= -5.7066200000D-03 Exponent= 9.2703020000D+02 Coefficients= -1.4447380000D-02 Exponent= 4.0334610000D+02 Coefficients= -3.1333760000D-02 Exponent= 1.8242820000D+02 Coefficients= -6.0180100000D-02 Exponent= 8.4589170000D+01 Coefficients= -6.4927690000D-02 Exponent= 3.8422930000D+01 Coefficients= 2.4989170000D-02 Exponent= 1.8468790000D+01 Coefficients= 3.2729210000D-01 Exponent= 8.8681900000D+00 Coefficients= 5.8830874000D-01 Exponent= 3.9188700000D+00 Coefficients= -1.0038987000D+00 Exponent= 1.8398530000D+00 Coefficients= -9.5529958000D-01 Exponent= 8.0466300000D-01 Coefficients= 1.4425024100D+00 Exponent= 1.6984600000D-01 Coefficients= 4.8149176000D-01 Exponent= 7.9370000000D-02 Coefficients= -5.9428428000D-01 Exponent= 3.4700000000D-02 Coefficients= -1.0048016500D+00 Exponent= 1.3880000000D-02 Coefficients= 1.1781644900D+00 S 21 1.00 Exponent= 5.0480100000D+06 Coefficients= 1.4250000000D-05 Exponent= 7.5591810000D+05 Coefficients= 4.1060000000D-05 Exponent= 1.7202620000D+05 Coefficients= 1.1245000000D-04 Exponent= 4.8724570000D+04 Coefficients= 2.8820000000D-04 Exponent= 1.5894890000D+04 Coefficients= 7.4628000000D-04 Exponent= 5.7374680000D+03 Coefficients= 1.9300600000D-03 Exponent= 2.2370510000D+03 Coefficients= 5.0899300000D-03 Exponent= 9.2703020000D+02 Coefficients= 1.2404390000D-02 Exponent= 4.0334610000D+02 Coefficients= 2.8405080000D-02 Exponent= 1.8242820000D+02 Coefficients= 5.0968440000D-02 Exponent= 8.4589170000D+01 Coefficients= 6.3356350000D-02 Exponent= 3.8422930000D+01 Coefficients= -4.2027980000D-02 Exponent= 1.8468790000D+01 Coefficients= -2.6488724000D-01 Exponent= 8.8681900000D+00 Coefficients= -6.5507658000D-01 Exponent= 3.9188700000D+00 Coefficients= 1.5228483900D+00 Exponent= 1.8398530000D+00 Coefficients= 2.7117590000D-02 Exponent= 8.0466300000D-01 Coefficients= -1.3438427200D+00 Exponent= 1.6984600000D-01 Coefficients= 6.6897841000D-01 Exponent= 7.9370000000D-02 Coefficients= 1.6628228800D+00 Exponent= 3.4700000000D-02 Coefficients= -3.4759960500D+00 Exponent= 1.3880000000D-02 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Coefficients= -1.0291476000D-01 Exponent= 2.3877400000D+01 Coefficients= -1.6533609000D-01 Exponent= 1.1489240000D+01 Coefficients= -1.1056409000D-01 Exponent= 5.4368840000D+00 Coefficients= 1.9375619000D-01 Exponent= 2.5338370000D+00 Coefficients= 4.8074014000D-01 Exponent= 1.1353090000D+00 Coefficients= 3.9770467000D-01 Exponent= 4.6789100000D-01 Coefficients= 9.7211000000D-02 Exponent= 1.8715600000D-01 Coefficients= -1.1917600000D-03 Exponent= 7.4862000000D-02 Coefficients= 2.2438100000D-03 Exponent= 2.9945000000D-02 Coefficients= -7.1044000000D-04 P 15 1.00 Exponent= 9.1487960000D+03 Coefficients= 4.7280000000D-05 Exponent= 2.1671710000D+03 Coefficients= 2.5497000000D-04 Exponent= 7.0338570000D+02 Coefficients= 1.2230500000D-03 Exponent= 2.6813420000D+02 Coefficients= 4.8274000000D-03 Exponent= 1.1300780000D+02 Coefficients= 1.5052860000D-02 Exponent= 5.0913390000D+01 Coefficients= 3.5986830000D-02 Exponent= 2.3877400000D+01 Coefficients= 5.6590110000D-02 Exponent= 1.1489240000D+01 Coefficients= 4.1160680000D-02 Exponent= 5.4368840000D+00 Coefficients= -1.0786046000D-01 Exponent= 2.5338370000D+00 Coefficients= -2.0762962000D-01 Exponent= 1.1353090000D+00 Coefficients= -8.1921850000D-02 Exponent= 4.6789100000D-01 Coefficients= 1.5749293000D-01 Exponent= 1.8715600000D-01 Coefficients= 5.2366088000D-01 Exponent= 7.4862000000D-02 Coefficients= 3.8676456000D-01 Exponent= 2.9945000000D-02 Coefficients= 8.9855200000D-02 P 15 1.00 Exponent= 9.1487960000D+03 Coefficients= -1.4791000000D-04 Exponent= 2.1671710000D+03 Coefficients= -8.1117000000D-04 Exponent= 7.0338570000D+02 Coefficients= -3.8125700000D-03 Exponent= 2.6813420000D+02 Coefficients= -1.5467440000D-02 Exponent= 1.1300780000D+02 Coefficients= -4.7269040000D-02 Exponent= 5.0913390000D+01 Coefficients= -1.1827663000D-01 Exponent= 2.3877400000D+01 Coefficients= -1.7146558000D-01 Exponent= 1.1489240000D+01 Coefficients= -1.5602102000D-01 Exponent= 5.4368840000D+00 Coefficients= 6.0109618000D-01 Exponent= 2.5338370000D+00 Coefficients= 6.0317690000D-01 Exponent= 1.1353090000D+00 Coefficients= -7.3692016000D-01 Exponent= 4.6789100000D-01 Coefficients= -5.6639815000D-01 Exponent= 1.8715600000D-01 Coefficients= 1.8355206000D-01 Exponent= 7.4862000000D-02 Coefficients= 3.5462382000D-01 Exponent= 2.9945000000D-02 Coefficients= 1.5997898000D-01 P 15 1.00 Exponent= 9.1487960000D+03 Coefficients= 1.2068000000D-04 Exponent= 2.1671710000D+03 Coefficients= 6.6832000000D-04 Exponent= 7.0338570000D+02 Coefficients= 3.1132500000D-03 Exponent= 2.6813420000D+02 Coefficients= 1.2876410000D-02 Exponent= 1.1300780000D+02 Coefficients= 3.9271140000D-02 Exponent= 5.0913390000D+01 Coefficients= 1.0185956000D-01 Exponent= 2.3877400000D+01 Coefficients= 1.3342383000D-01 Exponent= 1.1489240000D+01 Coefficients= 1.2729433000D-01 Exponent= 5.4368840000D+00 Coefficients= -8.0614219000D-01 Exponent= 2.5338370000D+00 Coefficients= 2.2660130000D-02 Exponent= 1.1353090000D+00 Coefficients= 1.0560846700D+00 Exponent= 4.6789100000D-01 Coefficients= -4.5472099000D-01 Exponent= 1.8715600000D-01 Coefficients= -8.3650162000D-01 Exponent= 7.4862000000D-02 Coefficients= 4.5024160000D-01 Exponent= 2.9945000000D-02 Coefficients= 5.7527472000D-01 P 15 1.00 Exponent= 9.1487960000D+03 Coefficients= -2.1427000000D-04 Exponent= 2.1671710000D+03 Coefficients= -1.0633300000D-03 Exponent= 7.0338570000D+02 Coefficients= -5.7576600000D-03 Exponent= 2.6813420000D+02 Coefficients= -2.0466510000D-02 Exponent= 1.1300780000D+02 Coefficients= -7.5926380000D-02 Exponent= 5.0913390000D+01 Coefficients= -1.6292692000D-01 Exponent= 2.3877400000D+01 Coefficients= -2.7544885000D-01 Exponent= 1.1489240000D+01 Coefficients= 4.5504640000D-02 Exponent= 5.4368840000D+00 Coefficients= 1.6513279800D+00 Exponent= 2.5338370000D+00 Coefficients= -1.8766817300D+00 Exponent= 1.1353090000D+00 Coefficients= 3.1497540000D-02 Exponent= 4.6789100000D-01 Coefficients= 1.4526817400D+00 Exponent= 1.8715600000D-01 Coefficients= -1.1226390100D+00 Exponent= 7.4862000000D-02 Coefficients= -1.8578526000D-01 Exponent= 2.9945000000D-02 Coefficients= 6.8167487000D-01 P 15 1.00 Exponent= 9.1487960000D+03 Coefficients= 3.2425000000D-04 Exponent= 2.1671710000D+03 Coefficients= 9.6462000000D-04 Exponent= 7.0338570000D+02 Coefficients= 9.8044400000D-03 Exponent= 2.6813420000D+02 Coefficients= 1.7271210000D-02 Exponent= 1.1300780000D+02 Coefficients= 1.3954986000D-01 Exponent= 5.0913390000D+01 Coefficients= 1.1058994000D-01 Exponent= 2.3877400000D+01 Coefficients= 6.7938235000D-01 Exponent= 1.1489240000D+01 Coefficients= -1.3679235600D+00 Exponent= 5.4368840000D+00 Coefficients= -2.8057273000D-01 Exponent= 2.5338370000D+00 Coefficients= 2.5425500300D+00 Exponent= 1.1353090000D+00 Coefficients= -3.0873293100D+00 Exponent= 4.6789100000D-01 Coefficients= 1.9527988200D+00 Exponent= 1.8715600000D-01 Coefficients= -1.9437318000D-01 Exponent= 7.4862000000D-02 Coefficients= -1.0442107100D+00 Exponent= 2.9945000000D-02 Coefficients= 8.8445284000D-01 P 15 1.00 Exponent= 9.1487960000D+03 Coefficients= -4.4398000000D-04 Exponent= 2.1671710000D+03 Coefficients= -1.0567600000D-03 Exponent= 7.0338570000D+02 Coefficients= -1.4097360000D-02 Exponent= 2.6813420000D+02 Coefficients= -1.8747710000D-02 Exponent= 1.1300780000D+02 Coefficients= -2.1355326000D-01 Exponent= 5.0913390000D+01 Coefficients= -8.9747260000D-02 Exponent= 2.3877400000D+01 Coefficients= -1.0565405000D+00 Exponent= 1.1489240000D+01 Coefficients= 3.5638906300D+00 Exponent= 5.4368840000D+00 Coefficients= -4.4504286800D+00 Exponent= 2.5338370000D+00 Coefficients= 3.0608026100D+00 Exponent= 1.1353090000D+00 Coefficients= -8.5162706000D-01 Exponent= 4.6789100000D-01 Coefficients= -9.5580903000D-01 Exponent= 1.8715600000D-01 Coefficients= 2.0195870400D+00 Exponent= 7.4862000000D-02 Coefficients= -2.1030519800D+00 Exponent= 2.9945000000D-02 Coefficients= 1.0989490200D+00 P 15 1.00 Exponent= 9.1487960000D+03 Coefficients= 2.6131000000D-04 Exponent= 2.1671710000D+03 Coefficients= 2.3385600000D-03 Exponent= 7.0338570000D+02 Coefficients= 6.1382600000D-03 Exponent= 2.6813420000D+02 Coefficients= 5.0789930000D-02 Exponent= 1.1300780000D+02 Coefficients= 1.0236829000D-01 Exponent= 5.0913390000D+01 Coefficients= 4.4122952000D-01 Exponent= 2.3877400000D+01 Coefficients= -1.3847858000D-01 Exponent= 1.1489240000D+01 Coefficients= -1.9584531400D+00 Exponent= 5.4368840000D+00 Coefficients= 4.1574675500D+00 Exponent= 2.5338370000D+00 Coefficients= -5.1155103700D+00 Exponent= 1.1353090000D+00 Coefficients= 4.8555042800D+00 Exponent= 4.6789100000D-01 Coefficients= -4.2034909600D+00 Exponent= 1.8715600000D-01 Coefficients= 3.5669841900D+00 Exponent= 7.4862000000D-02 Coefficients= -2.5780360800D+00 Exponent= 2.9945000000D-02 Coefficients= 1.1202964800D+00 D 10 1.00 Exponent= 2.5886670000D+02 Coefficients= 1.0216900000D-03 Exponent= 7.7496040000D+01 Coefficients= 8.3732400000D-03 Exponent= 2.9589720000D+01 Coefficients= 3.7665510000D-02 Exponent= 1.2515270000D+01 Coefficients= 1.1385420000D-01 Exponent= 5.6244680000D+00 Coefficients= 2.3276668000D-01 Exponent= 2.5513030000D+00 Coefficients= 3.1966188000D-01 Exponent= 1.1280600000D+00 Coefficients= 3.1455367000D-01 Exponent= 4.7537300000D-01 Coefficients= 2.4044093000D-01 Exponent= 1.8212800000D-01 Coefficients= 1.1530341000D-01 Exponent= 7.2851000000D-02 Coefficients= 1.9661170000D-02 D 10 1.00 Exponent= 2.5886670000D+02 Coefficients= -1.2011800000D-03 Exponent= 7.7496040000D+01 Coefficients= -9.6489500000D-03 Exponent= 2.9589720000D+01 Coefficients= -4.4761720000D-02 Exponent= 1.2515270000D+01 Coefficients= -1.3191824000D-01 Exponent= 5.6244680000D+00 Coefficients= -3.1120376000D-01 Exponent= 2.5513030000D+00 Coefficients= -3.0107488000D-01 Exponent= 1.1280600000D+00 Coefficients= 9.0419950000D-02 Exponent= 4.7537300000D-01 Coefficients= 4.4873842000D-01 Exponent= 1.8212800000D-01 Coefficients= 3.7370539000D-01 Exponent= 7.2851000000D-02 Coefficients= 1.1057730000D-01 D 10 1.00 Exponent= 2.5886670000D+02 Coefficients= 1.5120900000D-03 Exponent= 7.7496040000D+01 Coefficients= 1.2750070000D-02 Exponent= 2.9589720000D+01 Coefficients= 5.8426880000D-02 Exponent= 1.2515270000D+01 Coefficients= 1.6958615000D-01 Exponent= 5.6244680000D+00 Coefficients= 4.4093752000D-01 Exponent= 2.5513030000D+00 Coefficients= -4.3761860000D-02 Exponent= 1.1280600000D+00 Coefficients= -6.4337393000D-01 Exponent= 4.7537300000D-01 Coefficients= -1.2657071000D-01 Exponent= 1.8212800000D-01 Coefficients= 4.5741741000D-01 Exponent= 7.2851000000D-02 Coefficients= 3.8521899000D-01 D 10 1.00 Exponent= 2.5886670000D+02 Coefficients= -2.5180100000D-03 Exponent= 7.7496040000D+01 Coefficients= -2.7570480000D-02 Exponent= 2.9589720000D+01 Coefficients= -1.0540554000D-01 Exponent= 1.2515270000D+01 Coefficients= -3.8605679000D-01 Exponent= 5.6244680000D+00 Coefficients= -4.1609474000D-01 Exponent= 2.5513030000D+00 Coefficients= 9.1464486000D-01 Exponent= 1.1280600000D+00 Coefficients= 1.0710914000D-01 Exponent= 4.7537300000D-01 Coefficients= -7.3443274000D-01 Exponent= 1.8212800000D-01 Coefficients= 4.3531710000D-02 Exponent= 7.2851000000D-02 Coefficients= 5.9551569000D-01 D 10 1.00 Exponent= 2.5886670000D+02 Coefficients= 3.4728300000D-03 Exponent= 7.7496040000D+01 Coefficients= 4.8568440000D-02 Exponent= 2.9589720000D+01 Coefficients= 1.5609583000D-01 Exponent= 1.2515270000D+01 Coefficients= 7.5904964000D-01 Exponent= 5.6244680000D+00 Coefficients= -6.1664322000D-01 Exponent= 2.5513030000D+00 Coefficients= -7.5396635000D-01 Exponent= 1.1280600000D+00 Coefficients= 1.3629082800D+00 Exponent= 4.7537300000D-01 Coefficients= -6.1445191000D-01 Exponent= 1.8212800000D-01 Coefficients= -4.9059637000D-01 Exponent= 7.2851000000D-02 Coefficients= 7.1126503000D-01 D 10 1.00 Exponent= 2.5886670000D+02 Coefficients= -6.3099500000D-03 Exponent= 7.7496040000D+01 Coefficients= -5.4811860000D-02 Exponent= 2.9589720000D+01 Coefficients= -2.6431692000D-01 Exponent= 1.2515270000D+01 Coefficients= -8.1739535000D-01 Exponent= 5.6244680000D+00 Coefficients= 2.0410889700D+00 Exponent= 2.5513030000D+00 Coefficients= -1.8812454000D+00 Exponent= 1.1280600000D+00 Coefficients= 6.0346022000D-01 Exponent= 4.7537300000D-01 Coefficients= 6.8324273000D-01 Exponent= 1.8212800000D-01 Coefficients= -1.2577949700D+00 Exponent= 7.2851000000D-02 Coefficients= 8.5367963000D-01 D 10 1.00 Exponent= 2.5886670000D+02 Coefficients= 1.3967320000D-02 Exponent= 7.7496040000D+01 Coefficients= 3.0004710000D-02 Exponent= 2.9589720000D+01 Coefficients= 5.2910576000D-01 Exponent= 1.2515270000D+01 Coefficients= -1.1209604000D-01 Exponent= 5.6244680000D+00 Coefficients= -1.1881673500D+00 Exponent= 2.5513030000D+00 Coefficients= 2.3606034900D+00 Exponent= 1.1280600000D+00 Coefficients= -2.8216296900D+00 Exponent= 4.7537300000D-01 Coefficients= 2.5381801900D+00 Exponent= 1.8212800000D-01 Coefficients= -1.8642315500D+00 Exponent= 7.2851000000D-02 Coefficients= 9.0486494000D-01 D 10 1.00 Exponent= 2.5886670000D+02 Coefficients= -3.9993040000D-02 Exponent= 7.7496040000D+01 Coefficients= -1.5165657000D-01 Exponent= 2.9589720000D+01 Coefficients= -1.4532320000D+00 Exponent= 1.2515270000D+01 Coefficients= 2.8352579900D+00 Exponent= 5.6244680000D+00 Coefficients= -3.0548676500D+00 Exponent= 2.5513030000D+00 Coefficients= 2.4956756900D+00 Exponent= 1.1280600000D+00 Coefficients= -1.7405837600D+00 Exponent= 4.7537300000D-01 Coefficients= 1.0754907100D+00 Exponent= 1.8212800000D-01 Coefficients= -6.0207886000D-01 Exponent= 7.2851000000D-02 Coefficients= 2.4936131000D-01 F 6 1.00 Exponent= 1.4215600000D+01 Coefficients= 3.4498520000D-02 Exponent= 5.6345000000D+00 Coefficients= 2.4353888000D-01 Exponent= 2.2333000000D+00 Coefficients= 5.0059751000D-01 Exponent= 8.8520000000D-01 Coefficients= 3.5939826000D-01 Exponent= 3.5090000000D-01 Coefficients= 1.4998909000D-01 Exponent= 1.3910000000D-01 Coefficients= 2.8802040000D-02 F 6 1.00 Exponent= 1.4215600000D+01 Coefficients= -5.1785740000D-02 Exponent= 5.6345000000D+00 Coefficients= -5.1070224000D-01 Exponent= 2.2333000000D+00 Coefficients= -3.1250392000D-01 Exponent= 8.8520000000D-01 Coefficients= 5.0645252000D-01 Exponent= 3.5090000000D-01 Coefficients= 3.9081961000D-01 Exponent= 1.3910000000D-01 Coefficients= 1.2231516000D-01 F 6 1.00 Exponent= 1.4215600000D+01 Coefficients= 1.1301499000D-01 Exponent= 5.6345000000D+00 Coefficients= 7.5465660000D-01 Exponent= 2.2333000000D+00 Coefficients= -6.2436654000D-01 Exponent= 8.8520000000D-01 Coefficients= -3.7058618000D-01 Exponent= 3.5090000000D-01 Coefficients= 5.9041935000D-01 Exponent= 1.3910000000D-01 Coefficients= 2.8590836000D-01 F 6 1.00 Exponent= 1.4215600000D+01 Coefficients= -3.5808097000D-01 Exponent= 5.6345000000D+00 Coefficients= -4.5303511000D-01 Exponent= 2.2333000000D+00 Coefficients= 1.1957897900D+00 Exponent= 8.8520000000D-01 Coefficients= -1.1255941000D+00 Exponent= 3.5090000000D-01 Coefficients= 2.3901033000D-01 Exponent= 1.3910000000D-01 Coefficients= 5.3200484000D-01 F 6 1.00 Exponent= 1.4215600000D+01 Coefficients= 8.6508773000D-01 Exponent= 5.6345000000D+00 Coefficients= -7.3972655000D-01 Exponent= 2.2333000000D+00 Coefficients= 9.1440520000D-02 Exponent= 8.8520000000D-01 Coefficients= 6.4445558000D-01 Exponent= 3.5090000000D-01 Coefficients= -1.1930905500D+00 Exponent= 1.3910000000D-01 Coefficients= 9.9902658000D-01 F 6 1.00 Exponent= 1.4215600000D+01 Coefficients= -1.0378990100D+00 Exponent= 5.6345000000D+00 Coefficients= 1.4301303400D+00 Exponent= 2.2333000000D+00 Coefficients= -1.4522297600D+00 Exponent= 8.8520000000D-01 Coefficients= 1.4425267300D+00 Exponent= 3.5090000000D-01 Coefficients= -1.2978219500D+00 Exponent= 1.3910000000D-01 Coefficients= 7.6963803000D-01 G 4 1.00 Exponent= 8.0399000000D+00 Coefficients= 1.6521848000D-01 Exponent= 3.1601000000D+00 Coefficients= 5.9669277000D-01 Exponent= 1.2421000000D+00 Coefficients= 3.8606569000D-01 Exponent= 4.8820000000D-01 Coefficients= 1.1906366000D-01 G 4 1.00 Exponent= 8.0399000000D+00 Coefficients= -4.2724763000D-01 Exponent= 3.1601000000D+00 Coefficients= -4.5212922000D-01 Exponent= 1.2421000000D+00 Coefficients= 5.9027648000D-01 Exponent= 4.8820000000D-01 Coefficients= 4.2363165000D-01 G 4 1.00 Exponent= 8.0399000000D+00 Coefficients= 8.0017699000D-01 Exponent= 3.1601000000D+00 Coefficients= -4.4720382000D-01 Exponent= 1.2421000000D+00 Coefficients= -4.6263102000D-01 Exponent= 4.8820000000D-01 Coefficients= 8.4486838000D-01 G 4 1.00 Exponent= 8.0399000000D+00 Coefficients= -8.7400814000D-01 Exponent= 3.1601000000D+00 Coefficients= 1.3223036700D+00 Exponent= 1.2421000000D+00 Coefficients= -1.3406667300D+00 Exponent= 4.8820000000D-01 Coefficients= 8.4055038000D-01 H 2 1.00 Exponent= 3.9501000000D+00 Coefficients= 7.7948460000D-01 Exponent= 1.5526000000D+00 Coefficients= 3.4637326000D-01 H 2 1.00 Exponent= 3.9501000000D+00 Coefficients= -8.5664730000D-01 Exponent= 1.5526000000D+00 Coefficients= 1.1051997100D+00 **** There are 38 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 27 symmetry adapted basis functions of B1U symmetry. There are 27 symmetry adapted basis functions of B2U symmetry. There are 27 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 177 basis functions, 1779 primitive gaussians, 247 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Symmetry not used in FoFDir. MinBra= 0 MaxBra= 0 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Finite nuclear repulsion energy 0.0000000000. Leave Link 301 at Sat Sep 12 06:04:24 2015, MaxMem= 201326592 cpu: 1.0 (Enter D:\G09W\l302.exe) Using DK2 one-electron Hamiltonian. 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. RelInt: Using uncontracted basis, NUniq= 216 NBsUse= 216 0.100E-13 NBasis= 177 RedAO= T NBF= 38 16 16 16 10 27 27 27 NBsUse= 177 1.00D-06 NBFU= 38 16 16 16 10 27 27 27 Leave Link 302 at Sat Sep 12 06:04:26 2015, MaxMem= 201326592 cpu: 2.0 (Enter D:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Sep 12 06:04:26 2015, MaxMem= 201326592 cpu: 0.0 (Enter D:\G09W\l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.39D-02 ExpMax= 5.05D+06 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -1518.36979657985 Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (EG) (T2G) (EG) (T2G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (A1G) (EG) (T2G) (EG) (T2G) (T2G) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (?B) (T2G) (T2G) (T2G) (?B) (?B) (?B) (?B) (?B) (A1G) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (?B) (T2G) (T2G) (T2G) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (?C) (?C) (EU) (?C) (?C) (?C) (?C) (?C) (EU) (?C) (?C) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (?B) (T2G) (T2G) (T2G) (?B) (?B) (?B) (?B) (?B) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (EU) (EU) (EG) (T2G) (EG) (T2G) (T2G) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (T2G) (EG) (T2G) (T2G) (EG) The electronic state of the initial guess is 1-A1G. Leave Link 401 at Sat Sep 12 06:04:27 2015, MaxMem= 201326592 cpu: 1.0 (Enter D:\G09W\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 205029 IEndB= 205029 NGot= 201326592 MDV= 201199460 LenX= 201199460 LenY= 201138010 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. E= -1518.70914843819 DIIS: error= 1.50D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1518.70914843819 IErMin= 1 ErrMin= 1.50D-01 ErrMax= 1.50D-01 EMaxC= 1.00D-01 BMatC= 1.17D+00 BMatP= 1.17D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.159 Goal= None Shift= 0.000 GapD= 0.159 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=3.45D-03 MaxDP=1.52D-01 OVMax= 1.92D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 3.04D-04 CP: 9.98D-01 E= -1518.73961040539 Delta-E= -0.030461967199 Rises=F Damp=T DIIS: error= 1.26D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1518.73961040539 IErMin= 2 ErrMin= 1.26D-01 ErrMax= 1.26D-01 EMaxC= 1.00D-01 BMatC= 7.51D-01 BMatP= 1.17D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.246D+01 0.346D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.147 Goal= None Shift= 0.000 RMSDP=1.75D-03 MaxDP=8.44D-02 DE=-3.05D-02 OVMax= 7.32D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 6.42D-04 CP: 9.95D-01 3.00D+00 E= -1518.70047379455 Delta-E= 0.039136610835 Rises=F Damp=F DIIS: error= 7.86D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1518.73961040539 IErMin= 3 ErrMin= 7.86D-02 ErrMax= 7.86D-02 EMaxC= 1.00D-01 BMatC= 5.12D-01 BMatP= 7.51D-01 IDIUse=3 WtCom= 2.14D-01 WtEn= 7.86D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.779D+01-0.891D+01 0.211D+01 Coeff-En: 0.500D+00 0.183D-01 0.482D+00 Coeff: 0.206D+01-0.189D+01 0.831D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.26D-03 MaxDP=5.72D-02 DE= 3.91D-02 OVMax= 6.98D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.66D-04 CP: 9.99D-01 2.11D+00 6.84D-02 E= -1518.84202460736 Delta-E= -0.141550812802 Rises=F Damp=F DIIS: error= 4.67D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1518.84202460736 IErMin= 4 ErrMin= 4.67D-03 ErrMax= 4.67D-03 EMaxC= 1.00D-01 BMatC= 1.46D-03 BMatP= 5.12D-01 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.67D-02 Coeff-Com: -0.132D+00 0.141D+00 0.591D-02 0.985D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.134D+00 0.564D-02 0.986D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.18D-05 MaxDP=3.77D-03 DE=-1.42D-01 OVMax= 4.57D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.20D-06 CP: 9.99D-01 2.30D+00 6.97D-02 1.02D+00 E= -1518.84243162585 Delta-E= -0.000407018495 Rises=F Damp=F DIIS: error= 9.01D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1518.84243162585 IErMin= 5 ErrMin= 9.01D-04 ErrMax= 9.01D-04 EMaxC= 1.00D-01 BMatC= 4.14D-05 BMatP= 1.46D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.01D-03 Coeff-Com: 0.310D-01-0.356D-01-0.290D-02-0.405D-01 0.105D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.307D-01-0.353D-01-0.287D-02-0.401D-01 0.105D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=1.56D-04 DE=-4.07D-04 OVMax= 2.15D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -1518.84243936368 Delta-E= -0.000007737827 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1518.84243936368 IErMin= 1 ErrMin= 2.24D-04 ErrMax= 2.24D-04 EMaxC= 1.00D-01 BMatC= 5.12D-06 BMatP= 5.12D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=1.56D-04 DE=-7.74D-06 OVMax= 6.25D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.04D-06 CP: 1.00D+00 E= -1518.84243528263 Delta-E= 0.000004081048 Rises=F Damp=F DIIS: error= 5.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1518.84243936368 IErMin= 1 ErrMin= 2.24D-04 ErrMax= 5.01D-04 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 5.12D-06 IDIUse=3 WtCom= 3.09D-01 WtEn= 6.91D-01 Coeff-Com: 0.667D+00 0.333D+00 Coeff-En: 0.736D+00 0.264D+00 Coeff: 0.715D+00 0.285D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=6.20D-06 MaxDP=2.98D-04 DE= 4.08D-06 OVMax= 3.43D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.60D-07 CP: 1.00D+00 4.55D-01 E= -1518.84244079510 Delta-E= -0.000005512474 Rises=F Damp=F DIIS: error= 8.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1518.84244079510 IErMin= 3 ErrMin= 8.43D-05 ErrMax= 8.43D-05 EMaxC= 1.00D-01 BMatC= 5.48D-07 BMatP= 5.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-01-0.171D+00 0.114D+01 Coeff: 0.321D-01-0.171D+00 0.114D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=6.56D-05 DE=-5.51D-06 OVMax= 7.78D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.21D-08 CP: 1.00D+00 3.33D-01 1.46D+00 E= -1518.84244095736 Delta-E= -0.000000162252 Rises=F Damp=F DIIS: error= 3.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1518.84244095736 IErMin= 4 ErrMin= 3.56D-06 ErrMax= 3.56D-06 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 5.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-01 0.127D-01-0.894D-01 0.110D+01 Coeff: -0.223D-01 0.127D-01-0.894D-01 0.110D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=5.44D-08 MaxDP=2.17D-06 DE=-1.62D-07 OVMax= 2.79D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.14D-09 CP: 1.00D+00 3.37D-01 1.55D+00 1.27D+00 E= -1518.84244095778 Delta-E= -0.000000000422 Rises=F Damp=F DIIS: error= 3.36D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1518.84244095778 IErMin= 5 ErrMin= 3.36D-07 ErrMax= 3.36D-07 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02-0.410D-04 0.137D-02-0.693D-02 0.101D+01 Coeff: -0.105D-02-0.410D-04 0.137D-02-0.693D-02 0.101D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=6.23D-09 MaxDP=2.61D-07 DE=-4.22D-10 OVMax= 3.41D-07 SCF Done: E(RHF) = -1518.84244096 A.U. after 10 cycles Convg = 0.6227D-08 -V/T = 1.9539 KE= 1.592304232077D+03 PE=-3.711256249302D+03 EE= 6.001095762679D+02 Leave Link 502 at Sat Sep 12 08:05:18 2015, MaxMem= 201326592 cpu: 7251.0 (Enter D:\G09W\l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (EG) (T2G) (EG) (T2G) Virtual (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (?B) (T2G) (T2G) (T2G) (?B) (?B) (?B) (?B) (?B) (A1G) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (?B) (?B) (?B) (T2G) (T2G) (?B) (T2G) (?B) (?B) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (?C) (?C) (EU) (?C) (?C) (EU) (?C) (?C) (?C) (?C) (?C) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (?B) (?B) (?B) (T2G) (T2G) (?B) (T2G) (?B) (?B) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (?D) (EU) (?D) (EU) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (EG) (T2G) (EG) (T2G) (T2G) (?B) (?B) (?B) (?B) (T2G) (?B) (?B) (T2G) (T2G) (A1G) (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (T2G) (EG) (T2G) (T2G) (EG) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -308.39705 -38.21440 -32.68347 -32.68347 -32.68347 Alpha occ. eigenvalues -- -4.60259 -2.92849 -2.92849 -2.92849 -0.26330 Alpha occ. eigenvalues -- -0.26330 -0.26330 -0.26330 -0.26330 Alpha virt. eigenvalues -- 0.01067 0.06398 0.06966 0.06966 0.06966 Alpha virt. eigenvalues -- 0.22939 0.23437 0.23437 0.23437 0.23437 Alpha virt. eigenvalues -- 0.23437 0.26441 0.26441 0.26441 0.56190 Alpha virt. eigenvalues -- 0.56190 0.56190 0.56190 0.56190 0.56190 Alpha virt. eigenvalues -- 0.56190 0.75453 0.79377 0.79377 0.79377 Alpha virt. eigenvalues -- 0.79377 0.79377 0.81874 0.81874 0.81874 Alpha virt. eigenvalues -- 1.61874 1.61874 1.61874 1.61874 1.61874 Alpha virt. eigenvalues -- 1.61874 1.61874 2.22166 2.22166 2.22166 Alpha virt. eigenvalues -- 2.22166 2.22166 2.38906 2.38906 2.38906 Alpha virt. eigenvalues -- 2.41148 2.41148 2.41148 2.41148 2.41148 Alpha virt. eigenvalues -- 2.41148 2.41148 2.41148 2.41148 3.31662 Alpha virt. eigenvalues -- 3.86236 3.86236 3.86236 3.86236 3.86236 Alpha virt. eigenvalues -- 3.86236 3.86236 5.71547 5.71547 5.71547 Alpha virt. eigenvalues -- 5.71547 5.71547 6.63074 6.63074 6.63074 Alpha virt. eigenvalues -- 6.63074 6.63074 6.63074 6.63074 6.63074 Alpha virt. eigenvalues -- 6.63074 6.70467 6.70467 6.70467 8.71302 Alpha virt. eigenvalues -- 8.71302 8.71302 8.71302 8.71302 8.71302 Alpha virt. eigenvalues -- 8.71302 8.97788 8.97788 8.97788 8.97788 Alpha virt. eigenvalues -- 8.97788 8.97788 8.97788 8.97788 8.97788 Alpha virt. eigenvalues -- 8.97788 8.97788 12.87276 14.11758 14.11758 Alpha virt. eigenvalues -- 14.11758 14.11758 14.11758 16.09381 16.09381 Alpha virt. eigenvalues -- 16.09381 16.09381 16.09381 16.09381 16.09381 Alpha virt. eigenvalues -- 16.09381 16.09381 18.36663 18.36663 18.36663 Alpha virt. eigenvalues -- 20.66516 20.66516 20.66516 20.66516 20.66516 Alpha virt. eigenvalues -- 20.66516 20.66516 24.27394 24.27394 24.27394 Alpha virt. eigenvalues -- 24.27394 24.27394 24.27394 24.27394 24.27394 Alpha virt. eigenvalues -- 24.27394 24.27394 24.27394 34.80798 34.80798 Alpha virt. eigenvalues -- 34.80798 34.80798 34.80798 39.39463 39.39463 Alpha virt. eigenvalues -- 39.39463 39.39463 39.39463 39.39463 39.39463 Alpha virt. eigenvalues -- 39.39463 39.39463 44.40653 52.83481 52.83481 Alpha virt. eigenvalues -- 52.83481 52.83481 52.83481 52.83481 52.83481 Alpha virt. eigenvalues -- 52.84752 52.84752 52.84752 92.57278 92.57278 Alpha virt. eigenvalues -- 92.57278 92.57278 92.57278 Condensed to atoms (all electrons): 1 1 Ni 28.000000 Mulliken atomic charges: 1 1 Ni 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 26.2428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7658 YY= -11.7658 ZZ= -11.7658 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.8036 YYYY= -11.8036 ZZZZ= -11.8036 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.9345 XXZZ= -3.9345 YYZZ= -3.9345 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-3.711256311522D+03 KE= 1.592304232077D+03 Symmetry AG KE= 1.036996903616D+03 Symmetry B1G KE= 1.528117549504D+01 Symmetry B2G KE= 1.528117549504D+01 Symmetry B3G KE= 1.528117549504D+01 Symmetry AU KE= 1.846830008863D-52 Symmetry B1U KE= 1.698212673252D+02 Symmetry B2U KE= 1.698212673252D+02 Symmetry B3U KE= 1.698212673252D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Sep 12 08:05:19 2015, MaxMem= 201326592 cpu: 1.0 (Enter D:\G09W\l9999.exe) 1|1|UNPC-PRIMEFAN|SP|RHF|Gen|Ni1|ADMINISTRATOR|12-Sep-2015|0||#p HF/Ge n Int(DKH,NoBasisTransform)||Ni||0,1|Ni||Version=IA32W-G09RevA.02|Stat e=1-A1G|HF=-1518.842441|RMSD=6.227e-009|Dipole=0.,0.,0.|Quadrupole=0., 0.,0.,0.,0.,0.|PG=OH [O(Ni1)]||@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 2 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Sep 12 08:05:19 2015.