From owner-chemistry@ccl.net Thu Dec 13 18:15:00 2012 From: "Benjamin Stein benjamin.w.stein!A!gmail.com" To: CCL Subject: CCL:G: Problem with calculating frequency of Cu complex Message-Id: <-47998-121213180557-31593-vHw37uiVNlpHiuGnaViDIA*|*server.ccl.net> X-Original-From: Benjamin Stein Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Thu, 13 Dec 2012 16:05:39 -0700 Mime-Version: 1.0 (Mac OS X Mail 6.2 \(1499\)) Sent to CCL by: Benjamin Stein [benjamin.w.stein-.-gmail.com] Hi Yousefi, I think that the error: > Internal consistency error detected in FileIO is related to scratch space. 32-bit gaussian (G03 anyways, I'm guessing G09 is the same) is limited in the maximum size of the scratch space. Not sure if you can do anything other than running the job on a 64-bit system (is there any reason you can't run 64-bit windows?). Good luck, Ben On Dec 12, 2012, at 12:54 PM, Zakieh Yousefi zakiehyousefi-.-yahoo.com wrote: > > Sent to CCL by: "Zakieh Yousefi" [zakiehyousefi=yahoo.com] > > Hello > > I want to do frequency computation of a coordination compound but I have a such this error. > > Could you please help me? > > Best > Yousefi > Zakiehyousefi_-_yahoo.com > > Entering Link 1 = e:\G09W\l1.exe PID= 3192. >> >> 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 >> 08-Dec-2012 >> ****************************************** >> %chk=3Cu-pydc1.chk >> %mem=1500MB >> %nprocshared=4 >> Will use up to 4 processors via shared memory. >> ---------------------------------------------------------------------- >> #p b3lyp/chkbasis freq=raman geom=allcheck scf=(direct,maxcycle=400,ti >> ght) nosymm >> ---------------------------------------------------------------------- >> 1/10=4,29=7,30=1,38=1/1,3; >> 2/12=2,15=1,40=1/2; >> 3/5=7,6=2,11=2,14=-4,16=1,25=1,30=1,67=1,71=2,74=-5/1,2,3; >> 4//1; >> 5/5=2,7=400,32=2,38=5,98=1/2; >> 8/6=4,10=90,11=11/1; >> 10/13=10,15=4,31=1/2; >> 11/6=3,8=1,9=11,15=111,16=1,31=1/1,2,10; >> 10/6=1,31=1/2; >> 6/7=2,8=2,9=2,10=2,18=1,28=1/1; >> 7/8=1,10=1,25=1,30=1/1,2,3,16; >> 1/10=4,30=1/3; >> 99//99; >> Leave Link 1 at Sat Dec 08 15:44:20 2012, MaxMem= 196608000 cpu: 0.0 >> (Enter e:\G09W\l101.exe) >> --------------- >> 3Cu-pydc 070991 >> --------------- >> Redundant internal coordinates taken from checkpoint file: >> 3Cu-pydc1.chk >> Charge = 0 Multiplicity = 5 >> Cu,0,-0.1400502192,-7.7770063816,0.4236653782 >> N,0,-0.5658936134,-6.9683175083,2.1408745798 >> O,0,-1.473997291,-6.3085740075,-0.1603134323 >> N,0,-0.1505484961,-8.847766432,-1.2910247954 >> O,0,0.8298443283,-9.0443967098,1.6443341985 >> O,0,1.3249676896,-9.3887911303,3.8267701228 >> C,0,-0.0555616623,-7.5364395195,3.2311319996 >> C,0,-1.3411576514,-5.8840186316,2.1569829831 >> C,0,0.7871611199,-8.7684885457,2.9245726663 >> C,0,0.658173377,-9.9123162892,-1.5828039864 >> C,0,-1.0065627147,-8.4371010839,-2.2489638611 >> H,0,-1.6294098888,-7.589024649,-1.9817849996 >> C,0,-1.6587786986,-5.2840347595,3.3732094293 >> H,0,-2.2842899328,-4.3992082433,3.3877935014 >> N,0,0.6619245384,-10.5448287358,-2.781727118 >> C,0,-0.3336360576,-6.9963842951,4.4850620418 >> H,0,0.0808000344,-7.4667854369,5.3694180073 >> C,0,-0.18903358,-10.112222439,-3.6994217788 >> H,0,-0.1684253384,-10.6382356299,-4.6533100116 >> C,0,-1.148314798,-5.8601011165,4.5439263961 >> H,0,-1.3870703867,-5.4186568557,5.5071925294 >> C,0,-1.0745965069,-9.047723818,-3.4887681917 >> H,0,-1.7703643466,-8.7132269681,-4.2476090904 >> O,0,-2.216530559,-4.3091087381,0.5866194844 >> N,0,1.5055965893,-10.3665361313,-0.6521171321 >> C,0,-1.7383904961,-5.4401822953,0.7560290678 >> H,0,1.4773332657,-10.0238615738,0.3119196714 >> H,0,2.0554016496,-11.1736253597,-0.8988972302 >> Cu,0,-0.4919986621,-2.7793496068,-0.2396026496 >> N,0,-0.1157825723,-3.6318397981,-1.9482726616 >> O,0,0.8360401809,-4.2580458702,0.342763514 >> N,0,-0.5300885744,-1.7564303055,1.4943142923 >> O,0,-1.4840557396,-1.5300730836,-1.4763904481 >> O,0,-2.0192600368,-1.2380472743,-3.6570953058 >> C,0,-0.6598323814,-3.0956937359,-3.0379967747 >> C,0,0.6428226131,-4.7277600657,-1.9596289659 >> C,0,-1.4752883298,-1.844746785,-2.7455042924 >> C,0,-1.2640319011,-0.6380051226,1.7678100259 >> C,0,0.2081956759,-2.2741812792,2.5002093629 >> H,0,0.7860398344,-3.1561792262,2.2451201632 >> C,0,0.9105024021,-5.3701767591,-3.1659252737 >> H,0,1.5252977109,-6.2626075213,-3.1720622258 >> N,0,-1.3087058186,-0.0480011018,2.9857618649 >> C,0,-0.437765382,-3.6817911412,-4.282223859 >> H,0,-0.883958913,-3.2381990559,-5.1648985359 >> C,0,-0.5764518448,-0.5869633368,3.950134862 >> H,0,-0.6184352955,-0.0891981455,4.9169325566 >> C,0,0.3627400572,-4.8280194528,-4.3352604375 >> H,0,0.5593282229,-5.3041818536,-5.2915393577 >> C,0,0.220166017,-1.7220839367,3.766097054 >> H,0,0.8328481237,-2.1325377173,4.5578297044 >> O,0,1.5514590344,-6.2749885819,-0.3839438479 >> N,0,-1.9919769942,-0.072176529,0.7925262962 >> C,0,1.0742094444,-5.1439061741,-0.5620667187 >> H,0,-2.0016382189,-0.4419920675,-0.1602722891 >> H,0,-2.5541873401,0.7234408459,1.0474556792 >> Cu,0,0.4919986621,2.7793496068,0.2396026496 >> N,0,0.1157825723,3.6318397981,1.9482726616 >> O,0,-0.8360401809,4.2580458702,-0.342763514 >> N,0,0.5300885744,1.7564303055,-1.4943142923 >> O,0,1.4840557396,1.5300730836,1.4763904481 >> O,0,2.0192600368,1.2380472743,3.6570953058 >> C,0,0.6598323814,3.0956937359,3.0379967747 >> C,0,-0.6428226131,4.7277600657,1.9596289659 >> C,0,1.4752883298,1.844746785,2.7455042924 >> C,0,1.2640319011,0.6380051226,-1.7678100259 >> C,0,-0.2081956759,2.2741812792,-2.5002093629 >> H,0,-0.7860398344,3.1561792262,-2.2451201632 >> C,0,-0.9105024021,5.3701767591,3.1659252737 >> H,0,-1.5252977109,6.2626075213,3.1720622258 >> N,0,1.3087058186,0.0480011018,-2.9857618649 >> C,0,0.437765382,3.6817911412,4.282223859 >> H,0,0.883958913,3.2381990559,5.1648985359 >> C,0,0.5764518448,0.5869633368,-3.950134862 >> H,0,0.6184352955,0.0891981455,-4.9169325566 >> C,0,-0.3627400572,4.8280194528,4.3352604375 >> H,0,-0.5593282229,5.3041818536,5.2915393577 >> C,0,-0.220166017,1.7220839367,-3.766097054 >> H,0,-0.8328481237,2.1325377173,-4.5578297044 >> O,0,-1.5514590344,6.2749885819,0.3839438479 >> N,0,1.9919769942,0.072176529,-0.7925262962 >> C,0,-1.0742094444,5.1439061741,0.5620667187 >> H,0,2.0016382189,0.4419920675,0.1602722891 >> H,0,2.5541873401,-0.7234408459,-1.0474556792 >> Cu,0,0.1400502192,7.7770063816,-0.4236653782 >> N,0,0.5658936134,6.9683175083,-2.1408745798 >> O,0,1.473997291,6.3085740075,0.1603134323 >> N,0,0.1505484961,8.847766432,1.2910247954 >> O,0,-0.8298443283,9.0443967098,-1.6443341985 >> O,0,-1.3249676896,9.3887911303,-3.8267701228 >> C,0,0.0555616623,7.5364395195,-3.2311319996 >> C,0,1.3411576514,5.8840186316,-2.1569829831 >> C,0,-0.7871611199,8.7684885457,-2.9245726663 >> C,0,-0.658173377,9.9123162892,1.5828039864 >> C,0,1.0065627147,8.4371010839,2.2489638611 >> H,0,1.6294098888,7.589024649,1.9817849996 >> C,0,1.6587786986,5.2840347595,-3.3732094293 >> H,0,2.2842899328,4.3992082433,-3.3877935014 >> N,0,-0.6619245384,10.5448287358,2.781727118 >> C,0,0.3336360576,6.9963842951,-4.4850620418 >> H,0,-0.0808000344,7.4667854369,-5.3694180073 >> C,0,0.18903358,10.112222439,3.6994217788 >> H,0,0.1684253384,10.6382356299,4.6533100116 >> C,0,1.148314798,5.8601011165,-4.5439263961 >> H,0,1.3870703867,5.4186568557,-5.5071925294 >> C,0,1.0745965069,9.047723818,3.4887681917 >> H,0,1.7703643466,8.7132269681,4.2476090904 >> O,0,2.216530559,4.3091087381,-0.5866194844 >> N,0,-1.5055965893,10.3665361313,0.6521171321 >> C,0,1.7383904961,5.4401822953,-0.7560290678 >> H,0,-1.4773332657,10.0238615738,-0.3119196714 >> H,0,-2.0554016496,11.1736253597,0.8988972302 >> Recover connectivity data from disk. >> 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= 63 14 16 14 16 16 12 12 12 12 >> AtmWgt= 62.9295992 14.0030740 15.9949146 14.0030740 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 >> NucSpn= 3 2 0 2 0 0 0 0 0 0 >> AtZEff= -17.6900000 -4.5500000 -5.6000000 -4.5500000 -5.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 >> NQMom= -22.0000000 2.0440000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 >> NMagM= 2.2233000 0.4037610 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 >> >> Atom 11 12 13 14 15 16 17 18 19 20 >> IAtWgt= 12 1 12 1 14 12 1 12 1 12 >> AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 >> NucSpn= 0 1 0 1 2 0 1 0 1 0 >> AtZEff= -3.6000000 -1.0000000 -3.6000000 -1.0000000 -4.5500000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 >> NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 >> NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 0.4037610 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 >> >> Atom 21 22 23 24 25 26 27 28 29 30 >> IAtWgt= 1 12 1 16 14 12 1 1 63 14 >> AtmWgt= 1.0078250 12.0000000 1.0078250 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 62.9295992 14.0030740 >> NucSpn= 1 0 1 0 2 0 1 1 3 2 >> AtZEff= -1.0000000 -3.6000000 -1.0000000 -5.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -17.6900000 -4.5500000 >> NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 -22.0000000 2.0440000 >> NMagM= 2.7928460 0.0000000 2.7928460 0.0000000 0.4037610 0.0000000 2.7928460 2.7928460 2.2233000 0.4037610 >> >> Atom 31 32 33 34 35 36 37 38 39 40 >> IAtWgt= 16 14 16 16 12 12 12 12 12 1 >> AtmWgt= 15.9949146 14.0030740 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 >> NucSpn= 0 2 0 0 0 0 0 0 0 1 >> AtZEff= -5.6000000 -4.5500000 -5.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 >> NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 >> NMagM= 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 >> >> Atom 41 42 43 44 45 46 47 48 49 50 >> IAtWgt= 12 1 14 12 1 12 1 12 1 12 >> AtmWgt= 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 >> NucSpn= 0 1 2 0 1 0 1 0 1 0 >> AtZEff= -3.6000000 -1.0000000 -4.5500000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 >> NQMom= 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 >> NMagM= 0.0000000 2.7928460 0.4037610 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 >> >> Atom 51 52 53 54 55 56 57 58 59 60 >> IAtWgt= 1 16 14 12 1 1 63 14 16 14 >> AtmWgt= 1.0078250 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 62.9295992 14.0030740 15.9949146 14.0030740 >> NucSpn= 1 0 2 0 1 1 3 2 0 2 >> AtZEff= -1.0000000 -5.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -17.6900000 -4.5500000 -5.6000000 -4.5500000 >> NQMom= 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 -22.0000000 2.0440000 0.0000000 2.0440000 >> NMagM= 2.7928460 0.0000000 0.4037610 0.0000000 2.7928460 2.7928460 2.2233000 0.4037610 0.0000000 0.4037610 >> >> Atom 61 62 63 64 65 66 67 68 69 70 >> IAtWgt= 16 16 12 12 12 12 12 1 12 1 >> AtmWgt= 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 >> NucSpn= 0 0 0 0 0 0 0 1 0 1 >> AtZEff= -5.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -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 0.0000000 2.7928460 0.0000000 2.7928460 >> >> Atom 71 72 73 74 75 76 77 78 79 80 >> IAtWgt= 14 12 1 12 1 12 1 12 1 16 >> AtmWgt= 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 >> NucSpn= 2 0 1 0 1 0 1 0 1 0 >> AtZEff= -4.5500000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -5.6000000 >> NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 >> NMagM= 0.4037610 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 >> >> Atom 81 82 83 84 85 86 87 88 89 90 >> IAtWgt= 14 12 1 1 63 14 16 14 16 16 >> AtmWgt= 14.0030740 12.0000000 1.0078250 1.0078250 62.9295992 14.0030740 15.9949146 14.0030740 15.9949146 15.9949146 >> NucSpn= 2 0 1 1 3 2 0 2 0 0 >> AtZEff= -4.5500000 -3.6000000 -1.0000000 -1.0000000 -17.6900000 -4.5500000 -5.6000000 -4.5500000 -5.6000000 -5.6000000 >> NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 -22.0000000 2.0440000 0.0000000 2.0440000 0.0000000 0.0000000 >> NMagM= 0.4037610 0.0000000 2.7928460 2.7928460 2.2233000 0.4037610 0.0000000 0.4037610 0.0000000 0.0000000 >> >> Atom 91 92 93 94 95 96 97 98 99 100 >> IAtWgt= 12 12 12 12 12 1 12 1 14 12 >> AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 12.0000000 >> NucSpn= 0 0 0 0 0 1 0 1 2 0 >> AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -4.5500000 -3.6000000 >> NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 >> NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.4037610 0.0000000 >> >> Atom 101 102 103 104 105 106 107 108 109 110 >> IAtWgt= 1 12 1 12 1 12 1 16 14 12 >> AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 14.0030740 12.0000000 >> NucSpn= 1 0 1 0 1 0 1 0 2 0 >> AtZEff= -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -5.6000000 -4.5500000 -3.6000000 >> NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 >> NMagM= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.4037610 0.0000000 >> >> Atom 111 112 >> IAtWgt= 1 1 >> AtmWgt= 1.0078250 1.0078250 >> NucSpn= 1 1 >> AtZEff= -1.0000000 -1.0000000 >> NQMom= 0.0000000 0.0000000 >> NMagM= 2.7928460 2.7928460 >> Leave Link 101 at Sat Dec 08 15:44:21 2012, MaxMem= 196608000 cpu: 1.0 >> (Enter e:\G09W\l103.exe) >> >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> Berny optimization. >> Initialization pass. >> ---------------------------- >> ! Initial Parameters ! >> ! (Angstroms and Degrees) ! >> -------------------------- -------------------------- >> ! Name Definition Value Derivative Info. ! >> -------------------------------------------------------------------------------- >> ! R1 R(1,2) 1.9453 calculate D2E/DX2 analytically ! >> ! R2 R(1,3) 2.068 calculate D2E/DX2 analytically ! >> ! R3 R(1,4) 2.0216 calculate D2E/DX2 analytically ! >> ! R4 R(1,5) 2.0092 calculate D2E/DX2 analytically ! >> ! R5 R(1,52) 2.402 calculate D2E/DX2 analytically ! >> ! R6 R(2,7) 1.3311 calculate D2E/DX2 analytically ! >> ! R7 R(2,8) 1.333 calculate D2E/DX2 analytically ! >> ! R8 R(3,26) 1.2898 calculate D2E/DX2 analytically ! >> ! R9 R(4,10) 1.3684 calculate D2E/DX2 analytically ! >> ! R10 R(4,11) 1.3487 calculate D2E/DX2 analytically ! >> ! R11 R(5,9) 1.3103 calculate D2E/DX2 analytically ! >> ! R12 R(6,9) 1.2198 calculate D2E/DX2 analytically ! >> ! R13 R(7,9) 1.5238 calculate D2E/DX2 analytically ! >> ! R14 R(7,16) 1.3933 calculate D2E/DX2 analytically ! >> ! R15 R(8,13) 1.3929 calculate D2E/DX2 analytically ! >> ! R16 R(8,26) 1.5223 calculate D2E/DX2 analytically ! >> ! R17 R(10,15) 1.3555 calculate D2E/DX2 analytically ! >> ! R18 R(10,25) 1.3381 calculate D2E/DX2 analytically ! >> ! R19 R(11,12) 1.0856 calculate D2E/DX2 analytically ! >> ! R20 R(11,22) 1.3837 calculate D2E/DX2 analytically ! >> ! R21 R(13,14) 1.0837 calculate D2E/DX2 analytically ! >> ! R22 R(13,20) 1.4011 calculate D2E/DX2 analytically ! >> ! R23 R(15,18) 1.3242 calculate D2E/DX2 analytically ! >> ! R24 R(16,17) 1.084 calculate D2E/DX2 analytically ! >> ! R25 R(16,20) 1.3994 calculate D2E/DX2 analytically ! >> ! R26 R(18,19) 1.0895 calculate D2E/DX2 analytically ! >> ! R27 R(18,22) 1.4006 calculate D2E/DX2 analytically ! >> ! R28 R(20,21) 1.0862 calculate D2E/DX2 analytically ! >> ! R29 R(22,23) 1.0825 calculate D2E/DX2 analytically ! >> ! R30 R(24,26) 1.2396 calculate D2E/DX2 analytically ! >> ! R31 R(24,29) 2.4488 calculate D2E/DX2 analytically ! >> ! R32 R(25,27) 1.0235 calculate D2E/DX2 analytically ! >> ! R33 R(25,28) 1.0073 calculate D2E/DX2 analytically ! >> ! R34 R(29,30) 1.9462 calculate D2E/DX2 analytically ! >> ! R35 R(29,31) 2.0711 calculate D2E/DX2 analytically ! >> ! R36 R(29,32) 2.0135 calculate D2E/DX2 analytically ! >> ! R37 R(29,33) 2.0185 calculate D2E/DX2 analytically ! >> ! R38 R(29,66) 4.1349 calculate D2E/DX2 analytically ! >> ! R39 R(29,81) 3.8219 calculate D2E/DX2 analytically ! >> ! R40 R(29,83) 4.0933 calculate D2E/DX2 analytically ! >> ! R41 R(29,84) 3.7628 calculate D2E/DX2 analytically ! >> ! R42 R(30,35) 1.3308 calculate D2E/DX2 analytically ! >> ! R43 R(30,36) 1.3329 calculate D2E/DX2 analytically ! >> ! R44 R(30,71) 4.08 calculate D2E/DX2 analytically ! >> ! R45 R(30,81) 4.4157 calculate D2E/DX2 analytically ! >> ! R46 R(30,84) 4.0496 calculate D2E/DX2 analytically ! >> ! R47 R(31,54) 1.2885 calculate D2E/DX2 analytically ! >> ! R48 R(31,81) 4.6234 calculate D2E/DX2 analytically ! >> ! R49 R(31,83) 4.8459 calculate D2E/DX2 analytically ! >> ! R50 R(31,84) 4.1687 calculate D2E/DX2 analytically ! >> ! R51 R(32,38) 1.3654 calculate D2E/DX2 analytically ! >> ! R52 R(32,39) 1.3509 calculate D2E/DX2 analytically ! >> ! R53 R(32,61) 3.8546 calculate D2E/DX2 analytically ! >> ! R54 R(32,81) 3.8645 calculate D2E/DX2 analytically ! >> ! R55 R(32,83) 3.6087 calculate D2E/DX2 analytically ! >> ! R56 R(33,37) 1.3076 calculate D2E/DX2 analytically ! >> ! R57 R(33,60) 3.8546 calculate D2E/DX2 analytically ! >> ! R58 R(33,66) 3.5125 calculate D2E/DX2 analytically ! >> ! R59 R(33,71) 3.5451 calculate D2E/DX2 analytically ! >> ! R60 R(33,81) 3.8881 calculate D2E/DX2 analytically ! >> ! R61 R(34,37) 1.2227 calculate D2E/DX2 analytically ! >> ! R62 R(34,74) 3.1866 calculate D2E/DX2 analytically ! >> ! R63 R(34,78) 3.4657 calculate D2E/DX2 analytically ! >> ! R64 R(35,37) 1.5216 calculate D2E/DX2 analytically ! >> ! R65 R(35,44) 1.3932 calculate D2E/DX2 analytically ! >> ! R66 R(35,71) 3.7095 calculate D2E/DX2 analytically ! >> ! R67 R(35,74) 3.9903 calculate D2E/DX2 analytically ! >> ! R68 R(36,41) 1.3927 calculate D2E/DX2 analytically ! >> ! R69 R(36,54) 1.5207 calculate D2E/DX2 analytically ! >> ! R70 R(36,84) 4.5299 calculate D2E/DX2 analytically ! >> ! R71 R(37,66) 3.8241 calculate D2E/DX2 analytically ! >> ! R72 R(37,71) 3.375 calculate D2E/DX2 analytically ! >> ! R73 R(37,74) 3.4021 calculate D2E/DX2 analytically ! >> ! R74 R(38,43) 1.3541 calculate D2E/DX2 analytically ! >> ! R75 R(38,53) 1.3421 calculate D2E/DX2 analytically ! >> ! R76 R(38,57) 4.1349 calculate D2E/DX2 analytically ! >> ! R77 R(38,61) 3.5125 calculate D2E/DX2 analytically ! >> ! R78 R(38,65) 3.8241 calculate D2E/DX2 analytically ! >> ! R79 R(38,83) 3.7967 calculate D2E/DX2 analytically ! >> ! R80 R(39,40) 1.0848 calculate D2E/DX2 analytically ! >> ! R81 R(39,50) 1.3811 calculate D2E/DX2 analytically ! >> ! R82 R(39,83) 4.0087 calculate D2E/DX2 analytically ! >> ! R83 R(41,42) 1.0837 calculate D2E/DX2 analytically ! >> ! R84 R(41,48) 1.4005 calculate D2E/DX2 analytically ! >> ! R85 R(43,46) 1.3254 calculate D2E/DX2 analytically ! >> ! R86 R(43,58) 4.08 calculate D2E/DX2 analytically ! >> ! R87 R(43,61) 3.5451 calculate D2E/DX2 analytically ! >> ! R88 R(43,63) 3.7095 calculate D2E/DX2 analytically ! >> ! R89 R(43,65) 3.375 calculate D2E/DX2 analytically ! >> ! R90 R(44,45) 1.084 calculate D2E/DX2 analytically ! >> ! R91 R(44,48) 1.3991 calculate D2E/DX2 analytically ! >> ! R92 R(46,47) 1.0882 calculate D2E/DX2 analytically ! >> ! R93 R(46,50) 1.3989 calculate D2E/DX2 analytically ! >> ! R94 R(46,62) 3.1866 calculate D2E/DX2 analytically ! >> ! R95 R(46,63) 3.9903 calculate D2E/DX2 analytically ! >> ! R96 R(46,65) 3.4021 calculate D2E/DX2 analytically ! >> ! R97 R(48,49) 1.0862 calculate D2E/DX2 analytically ! >> ! R98 R(50,51) 1.082 calculate D2E/DX2 analytically ! >> ! R99 R(50,62) 3.4657 calculate D2E/DX2 analytically ! >> ! R100 R(52,54) 1.2405 calculate D2E/DX2 analytically ! >> ! R101 R(53,55) 1.0221 calculate D2E/DX2 analytically ! >> ! R102 R(53,56) 1.007 calculate D2E/DX2 analytically ! >> ! R103 R(53,57) 3.8219 calculate D2E/DX2 analytically ! >> ! R104 R(53,58) 4.4157 calculate D2E/DX2 analytically ! >> ! R105 R(53,59) 4.6234 calculate D2E/DX2 analytically ! >> ! R106 R(53,60) 3.8645 calculate D2E/DX2 analytically ! >> ! R107 R(53,61) 3.8881 calculate D2E/DX2 analytically ! >> ! R108 R(54,84) 4.6868 calculate D2E/DX2 analytically ! >> ! R109 R(55,57) 4.0933 calculate D2E/DX2 analytically ! >> ! R110 R(55,59) 4.8459 calculate D2E/DX2 analytically ! >> ! R111 R(55,60) 3.6087 calculate D2E/DX2 analytically ! >> ! R112 R(55,66) 3.7967 calculate D2E/DX2 analytically ! >> ! R113 R(55,67) 4.0087 calculate D2E/DX2 analytically ! >> ! R114 R(56,57) 3.7628 calculate D2E/DX2 analytically ! >> ! R115 R(56,58) 4.0496 calculate D2E/DX2 analytically ! >> ! R116 R(56,59) 4.1687 calculate D2E/DX2 analytically ! >> ! R117 R(56,64) 4.5299 calculate D2E/DX2 analytically ! >> ! R118 R(56,82) 4.6868 calculate D2E/DX2 analytically ! >> ! R119 R(57,58) 1.9462 calculate D2E/DX2 analytically ! >> ! R120 R(57,59) 2.0711 calculate D2E/DX2 analytically ! >> ! R121 R(57,60) 2.0135 calculate D2E/DX2 analytically ! >> ! R122 R(57,61) 2.0185 calculate D2E/DX2 analytically ! >> ! R123 R(57,108) 2.4488 calculate D2E/DX2 analytically ! >> ! R124 R(58,63) 1.3308 calculate D2E/DX2 analytically ! >> ! R125 R(58,64) 1.3329 calculate D2E/DX2 analytically ! >> ! R126 R(59,82) 1.2885 calculate D2E/DX2 analytically ! >> ! R127 R(60,66) 1.3654 calculate D2E/DX2 analytically ! >> ! R128 R(60,67) 1.3509 calculate D2E/DX2 analytically ! >> ! R129 R(61,65) 1.3076 calculate D2E/DX2 analytically ! >> ! R130 R(62,65) 1.2227 calculate D2E/DX2 analytically ! >> ! R131 R(63,65) 1.5216 calculate D2E/DX2 analytically ! >> ! R132 R(63,72) 1.3932 calculate D2E/DX2 analytically ! >> ! R133 R(64,69) 1.3927 calculate D2E/DX2 analytically ! >> ! R134 R(64,82) 1.5207 calculate D2E/DX2 analytically ! >> ! R135 R(66,71) 1.3541 calculate D2E/DX2 analytically ! >> ! R136 R(66,81) 1.3421 calculate D2E/DX2 analytically ! >> ! R137 R(67,68) 1.0848 calculate D2E/DX2 analytically ! >> ! R138 R(67,78) 1.3811 calculate D2E/DX2 analytically ! >> ! R139 R(69,70) 1.0837 calculate D2E/DX2 analytically ! >> ! R140 R(69,76) 1.4005 calculate D2E/DX2 analytically ! >> ! R141 R(71,74) 1.3254 calculate D2E/DX2 analytically ! >> ! R142 R(72,73) 1.084 calculate D2E/DX2 analytically ! >> ! R143 R(72,76) 1.3991 calculate D2E/DX2 analytically ! >> ! R144 R(74,75) 1.0882 calculate D2E/DX2 analytically ! >> ! R145 R(74,78) 1.3989 calculate D2E/DX2 analytically ! >> ! R146 R(76,77) 1.0862 calculate D2E/DX2 analytically ! >> ! R147 R(78,79) 1.082 calculate D2E/DX2 analytically ! >> ! R148 R(80,82) 1.2405 calculate D2E/DX2 analytically ! >> ! R149 R(80,85) 2.402 calculate D2E/DX2 analytically ! >> ! R150 R(81,83) 1.0221 calculate D2E/DX2 analytically ! >> ! R151 R(81,84) 1.007 calculate D2E/DX2 analytically ! >> ! R152 R(85,86) 1.9453 calculate D2E/DX2 analytically ! >> ! R153 R(85,87) 2.068 calculate D2E/DX2 analytically ! >> ! R154 R(85,88) 2.0216 calculate D2E/DX2 analytically ! >> ! R155 R(85,89) 2.0092 calculate D2E/DX2 analytically ! >> ! R156 R(86,91) 1.3311 calculate D2E/DX2 analytically ! >> ! R157 R(86,92) 1.333 calculate D2E/DX2 analytically ! >> ! R158 R(87,110) 1.2898 calculate D2E/DX2 analytically ! >> ! R159 R(88,94) 1.3684 calculate D2E/DX2 analytically ! >> ! R160 R(88,95) 1.3487 calculate D2E/DX2 analytically ! >> ! R161 R(89,93) 1.3103 calculate D2E/DX2 analytically ! >> ! R162 R(90,93) 1.2198 calculate D2E/DX2 analytically ! >> ! R163 R(91,93) 1.5238 calculate D2E/DX2 analytically ! >> ! R164 R(91,100) 1.3933 calculate D2E/DX2 analytically ! >> ! R165 R(92,97) 1.3929 calculate D2E/DX2 analytically ! >> ! R166 R(92,110) 1.5223 calculate D2E/DX2 analytically ! >> ! R167 R(94,99) 1.3555 calculate D2E/DX2 analytically ! >> ! R168 R(94,109) 1.3381 calculate D2E/DX2 analytically ! >> ! R169 R(95,96) 1.0856 calculate D2E/DX2 analytically ! >> ! R170 R(95,106) 1.3837 calculate D2E/DX2 analytically ! >> ! R171 R(97,98) 1.0837 calculate D2E/DX2 analytically ! >> ! R172 R(97,104) 1.4011 calculate D2E/DX2 analytically ! >> ! R173 R(99,102) 1.3242 calculate D2E/DX2 analytically ! >> ! R174 R(100,101) 1.084 calculate D2E/DX2 analytically ! >> ! R175 R(100,104) 1.3994 calculate D2E/DX2 analytically ! >> ! R176 R(102,103) 1.0895 calculate D2E/DX2 analytically ! >> ! R177 R(102,106) 1.4006 calculate D2E/DX2 analytically ! >> ! R178 R(104,105) 1.0862 calculate D2E/DX2 analytically ! >> ! R179 R(106,107) 1.0825 calculate D2E/DX2 analytically ! >> ! R180 R(108,110) 1.2396 calculate D2E/DX2 analytically ! >> ! R181 R(109,111) 1.0235 calculate D2E/DX2 analytically ! >> ! R182 R(109,112) 1.0073 calculate D2E/DX2 analytically ! >> ! A1 A(2,1,3) 79.2156 calculate D2E/DX2 analytically ! >> ! A2 A(2,1,5) 80.3052 calculate D2E/DX2 analytically ! >> ! A3 A(2,1,52) 101.0116 calculate D2E/DX2 analytically ! >> ! A4 A(3,1,4) 97.6563 calculate D2E/DX2 analytically ! >> ! A5 A(3,1,5) 158.5637 calculate D2E/DX2 analytically ! >> ! A6 A(3,1,52) 85.1398 calculate D2E/DX2 analytically ! >> ! A7 A(4,1,5) 100.5857 calculate D2E/DX2 analytically ! >> ! A8 A(4,1,52) 92.8479 calculate D2E/DX2 analytically ! >> ! A9 A(5,1,52) 104.9974 calculate D2E/DX2 analytically ! >> ! A10 A(1,2,7) 117.4949 calculate D2E/DX2 analytically ! >> ! A11 A(1,2,8) 118.4327 calculate D2E/DX2 analytically ! >> ! A12 A(7,2,8) 124.0719 calculate D2E/DX2 analytically ! >> ! A13 A(1,3,26) 114.1834 calculate D2E/DX2 analytically ! >> ! A14 A(1,4,10) 126.1467 calculate D2E/DX2 analytically ! >> ! A15 A(1,4,11) 116.3885 calculate D2E/DX2 analytically ! >> ! A16 A(10,4,11) 117.4218 calculate D2E/DX2 analytically ! >> ! A17 A(1,5,9) 116.4256 calculate D2E/DX2 analytically ! >> ! A18 A(2,7,9) 113.0992 calculate D2E/DX2 analytically ! >> ! A19 A(2,7,16) 119.6812 calculate D2E/DX2 analytically ! >> ! A20 A(9,7,16) 127.2148 calculate D2E/DX2 analytically ! >> ! A21 A(2,8,13) 119.5741 calculate D2E/DX2 analytically ! >> ! A22 A(2,8,26) 112.1965 calculate D2E/DX2 analytically ! >> ! A23 A(13,8,26) 128.2051 calculate D2E/DX2 analytically ! >> ! A24 A(5,9,6) 126.9553 calculate D2E/DX2 analytically ! >> ! A25 A(5,9,7) 112.6322 calculate D2E/DX2 analytically ! >> ! A26 A(6,9,7) 120.4093 calculate D2E/DX2 analytically ! >> ! A27 A(4,10,15) 123.5895 calculate D2E/DX2 analytically ! >> ! A28 A(4,10,25) 119.3438 calculate D2E/DX2 analytically ! >> ! A29 A(15,10,25) 117.0654 calculate D2E/DX2 analytically ! >> ! A30 A(4,11,12) 115.2899 calculate D2E/DX2 analytically ! >> ! A31 A(4,11,22) 122.2243 calculate D2E/DX2 analytically ! >> ! A32 A(12,11,22) 122.4829 calculate D2E/DX2 analytically ! >> ! A33 A(8,13,14) 119.6751 calculate D2E/DX2 analytically ! >> ! A34 A(8,13,20) 117.9972 calculate D2E/DX2 analytically ! >> ! A35 A(14,13,20) 122.3277 calculate D2E/DX2 analytically ! >> ! A36 A(10,15,18) 117.3057 calculate D2E/DX2 analytically ! >> ! A37 A(7,16,17) 119.3206 calculate D2E/DX2 analytically ! >> ! A38 A(7,16,20) 117.9546 calculate D2E/DX2 analytically ! >> ! A39 A(17,16,20) 122.7246 calculate D2E/DX2 analytically ! >> ! A40 A(15,18,19) 115.905 calculate D2E/DX2 analytically ! >> ! A41 A(15,18,22) 123.3929 calculate D2E/DX2 analytically ! >> ! A42 A(19,18,22) 120.7021 calculate D2E/DX2 analytically ! >> ! A43 A(13,20,16) 120.7179 calculate D2E/DX2 analytically ! >> ! A44 A(13,20,21) 119.5937 calculate D2E/DX2 analytically ! >> ! A45 A(16,20,21) 119.6883 calculate D2E/DX2 analytically ! >> ! A46 A(11,22,18) 116.0444 calculate D2E/DX2 analytically ! >> ! A47 A(11,22,23) 121.557 calculate D2E/DX2 analytically ! >> ! A48 A(18,22,23) 122.3978 calculate D2E/DX2 analytically ! >> ! A49 A(26,24,29) 110.1493 calculate D2E/DX2 analytically ! >> ! A50 A(10,25,27) 121.5979 calculate D2E/DX2 analytically ! >> ! A51 A(10,25,28) 116.5678 calculate D2E/DX2 analytically ! >> ! A52 A(27,25,28) 120.9373 calculate D2E/DX2 analytically ! >> ! A53 A(3,26,8) 113.8294 calculate D2E/DX2 analytically ! >> ! A54 A(3,26,24) 126.6039 calculate D2E/DX2 analytically ! >> ! A55 A(8,26,24) 119.5011 calculate D2E/DX2 analytically ! >> ! A56 A(24,29,30) 99.1323 calculate D2E/DX2 analytically ! >> ! A57 A(24,29,31) 84.876 calculate D2E/DX2 analytically ! >> ! A58 A(24,29,32) 90.7731 calculate D2E/DX2 analytically ! >> ! A59 A(24,29,33) 104.3141 calculate D2E/DX2 analytically ! >> ! A60 A(30,29,31) 79.0577 calculate D2E/DX2 analytically ! >> ! A61 A(30,29,33) 80.1058 calculate D2E/DX2 analytically ! >> ! A62 A(31,29,32) 97.6259 calculate D2E/DX2 analytically ! >> ! A63 A(31,29,33) 158.328 calculate D2E/DX2 analytically ! >> ! A64 A(32,29,33) 101.766 calculate D2E/DX2 analytically ! >> ! A65 A(29,30,35) 117.6077 calculate D2E/DX2 analytically ! >> ! A66 A(29,30,36) 118.5312 calculate D2E/DX2 analytically ! >> ! A67 A(35,30,36) 123.8452 calculate D2E/DX2 analytically ! >> ! A68 A(29,31,54) 114.3265 calculate D2E/DX2 analytically ! >> ! A69 A(29,32,38) 126.7829 calculate D2E/DX2 analytically ! >> ! A70 A(29,32,39) 115.8593 calculate D2E/DX2 analytically ! >> ! A71 A(38,32,39) 117.2936 calculate D2E/DX2 analytically ! >> ! A72 A(29,33,37) 116.2606 calculate D2E/DX2 analytically ! >> ! A73 A(30,35,37) 113.1351 calculate D2E/DX2 analytically ! >> ! A74 A(30,35,44) 119.7798 calculate D2E/DX2 analytically ! >> ! A75 A(37,35,44) 127.0812 calculate D2E/DX2 analytically ! >> ! A76 A(30,36,41) 119.7385 calculate D2E/DX2 analytically ! >> ! A77 A(30,36,54) 112.2485 calculate D2E/DX2 analytically ! >> ! A78 A(41,36,54) 127.9734 calculate D2E/DX2 analytically ! >> ! A79 A(33,37,34) 126.9583 calculate D2E/DX2 analytically ! >> ! A80 A(33,37,35) 112.8304 calculate D2E/DX2 analytically ! >> ! A81 A(34,37,35) 120.201 calculate D2E/DX2 analytically ! >> ! A82 A(32,38,43) 123.6976 calculate D2E/DX2 analytically ! >> ! A83 A(32,38,53) 119.4279 calculate D2E/DX2 analytically ! >> ! A84 A(43,38,53) 116.8744 calculate D2E/DX2 analytically ! >> ! A85 A(32,39,40) 115.316 calculate D2E/DX2 analytically ! >> ! A86 A(32,39,50) 122.2774 calculate D2E/DX2 analytically ! >> ! A87 A(40,39,50) 122.4058 calculate D2E/DX2 analytically ! >> ! A88 A(36,41,42) 119.5913 calculate D2E/DX2 analytically ! >> ! A89 A(36,41,48) 118.0 calculate D2E/DX2 analytically ! >> ! A90 A(42,41,48) 122.4085 calculate D2E/DX2 analytically ! >> ! A91 A(38,43,46) 117.326 calculate D2E/DX2 analytically ! >> ! A92 A(35,44,45) 119.3059 calculate D2E/DX2 analytically ! >> ! A93 A(35,44,48) 118.0158 calculate D2E/DX2 analytically ! >> ! A94 A(45,44,48) 122.6782 calculate D2E/DX2 analytically ! >> ! A95 A(43,46,47) 116.0467 calculate D2E/DX2 analytically ! >> ! A96 A(43,46,50) 123.288 calculate D2E/DX2 analytically ! >> ! A97 A(47,46,50) 120.6641 calculate D2E/DX2 analytically ! >> ! A98 A(41,48,44) 120.6168 calculate D2E/DX2 analytically ! >> ! A99 A(41,48,49) 119.6427 calculate D2E/DX2 analytically ! >> ! A100 A(44,48,49) 119.7403 calculate D2E/DX2 analytically ! >> ! A101 A(39,50,46) 116.1051 calculate D2E/DX2 analytically ! >> ! A102 A(39,50,51) 121.5983 calculate D2E/DX2 analytically ! >> ! A103 A(46,50,51) 122.2767 calculate D2E/DX2 analytically ! >> ! A104 A(1,52,54) 110.3357 calculate D2E/DX2 analytically ! >> ! A105 A(38,53,55) 122.0053 calculate D2E/DX2 analytically ! >> ! A106 A(38,53,56) 116.8686 calculate D2E/DX2 analytically ! >> ! A107 A(55,53,56) 121.103 calculate D2E/DX2 analytically ! >> ! A108 A(31,54,36) 113.8791 calculate D2E/DX2 analytically ! >> ! A109 A(31,54,52) 126.6666 calculate D2E/DX2 analytically ! >> ! A110 A(36,54,52) 119.3816 calculate D2E/DX2 analytically ! >> ! A111 A(58,57,59) 79.0577 calculate D2E/DX2 analytically ! >> ! A112 A(58,57,61) 80.1058 calculate D2E/DX2 analytically ! >> ! A113 A(58,57,108) 99.1323 calculate D2E/DX2 analytically ! >> ! A114 A(59,57,60) 97.6259 calculate D2E/DX2 analytically ! >> ! A115 A(59,57,61) 158.328 calculate D2E/DX2 analytically ! >> ! A116 A(59,57,108) 84.876 calculate D2E/DX2 analytically ! >> ! A117 A(60,57,61) 101.766 calculate D2E/DX2 analytically ! >> ! A118 A(60,57,108) 90.7731 calculate D2E/DX2 analytically ! >> ! A119 A(61,57,108) 104.3141 calculate D2E/DX2 analytically ! >> ! A120 A(57,58,63) 117.6077 calculate D2E/DX2 analytically ! >> ! A121 A(57,58,64) 118.5312 calculate D2E/DX2 analytically ! >> ! A122 A(63,58,64) 123.8452 calculate D2E/DX2 analytically ! >> ! A123 A(57,59,82) 114.3265 calculate D2E/DX2 analytically ! >> ! A124 A(57,60,66) 126.7829 calculate D2E/DX2 analytically ! >> ! A125 A(57,60,67) 115.8593 calculate D2E/DX2 analytically ! >> ! A126 A(66,60,67) 117.2936 calculate D2E/DX2 analytically ! >> ! A127 A(57,61,65) 116.2606 calculate D2E/DX2 analytically ! >> ! A128 A(58,63,65) 113.1351 calculate D2E/DX2 analytically ! >> ! A129 A(58,63,72) 119.7798 calculate D2E/DX2 analytically ! >> ! A130 A(65,63,72) 127.0812 calculate D2E/DX2 analytically ! >> ! A131 A(58,64,69) 119.7385 calculate D2E/DX2 analytically ! >> ! A132 A(58,64,82) 112.2485 calculate D2E/DX2 analytically ! >> ! A133 A(69,64,82) 127.9734 calculate D2E/DX2 analytically ! >> ! A134 A(61,65,62) 126.9583 calculate D2E/DX2 analytically ! >> ! A135 A(61,65,63) 112.8304 calculate D2E/DX2 analytically ! >> ! A136 A(62,65,63) 120.201 calculate D2E/DX2 analytically ! >> ! A137 A(60,66,71) 123.6976 calculate D2E/DX2 analytically ! >> ! A138 A(60,66,81) 119.4279 calculate D2E/DX2 analytically ! >> ! A139 A(71,66,81) 116.8744 calculate D2E/DX2 analytically ! >> ! A140 A(60,67,68) 115.316 calculate D2E/DX2 analytically ! >> ! A141 A(60,67,78) 122.2774 calculate D2E/DX2 analytically ! >> ! A142 A(68,67,78) 122.4058 calculate D2E/DX2 analytically ! >> ! A143 A(64,69,70) 119.5913 calculate D2E/DX2 analytically ! >> ! A144 A(64,69,76) 118.0 calculate D2E/DX2 analytically ! >> ! A145 A(70,69,76) 122.4085 calculate D2E/DX2 analytically ! >> ! A146 A(66,71,74) 117.326 calculate D2E/DX2 analytically ! >> ! A147 A(63,72,73) 119.3059 calculate D2E/DX2 analytically ! >> ! A148 A(63,72,76) 118.0158 calculate D2E/DX2 analytically ! >> ! A149 A(73,72,76) 122.6782 calculate D2E/DX2 analytically ! >> ! A150 A(71,74,75) 116.0467 calculate D2E/DX2 analytically ! >> ! A151 A(71,74,78) 123.288 calculate D2E/DX2 analytically ! >> ! A152 A(75,74,78) 120.6641 calculate D2E/DX2 analytically ! >> ! A153 A(69,76,72) 120.6168 calculate D2E/DX2 analytically ! >> ! A154 A(69,76,77) 119.6427 calculate D2E/DX2 analytically ! >> ! A155 A(72,76,77) 119.7403 calculate D2E/DX2 analytically ! >> ! A156 A(67,78,74) 116.1051 calculate D2E/DX2 analytically ! >> ! A157 A(67,78,79) 121.5983 calculate D2E/DX2 analytically ! >> ! A158 A(74,78,79) 122.2767 calculate D2E/DX2 analytically ! >> ! A159 A(82,80,85) 110.3357 calculate D2E/DX2 analytically ! >> ! A160 A(66,81,83) 122.0053 calculate D2E/DX2 analytically ! >> ! A161 A(66,81,84) 116.8686 calculate D2E/DX2 analytically ! >> ! A162 A(83,81,84) 121.103 calculate D2E/DX2 analytically ! >> ! A163 A(59,82,64) 113.8791 calculate D2E/DX2 analytically ! >> ! A164 A(59,82,80) 126.6666 calculate D2E/DX2 analytically ! >> ! A165 A(64,82,80) 119.3816 calculate D2E/DX2 analytically ! >> ! A166 A(80,85,86) 101.0116 calculate D2E/DX2 analytically ! >> ! A167 A(80,85,87) 85.1398 calculate D2E/DX2 analytically ! >> ! A168 A(80,85,88) 92.8479 calculate D2E/DX2 analytically ! >> ! A169 A(80,85,89) 104.9974 calculate D2E/DX2 analytically ! >> ! A170 A(86,85,87) 79.2156 calculate D2E/DX2 analytically ! >> ! A171 A(86,85,89) 80.3052 calculate D2E/DX2 analytically ! >> ! A172 A(87,85,88) 97.6563 calculate D2E/DX2 analytically ! >> ! A173 A(87,85,89) 158.5637 calculate D2E/DX2 analytically ! >> ! A174 A(88,85,89) 100.5857 calculate D2E/DX2 analytically ! >> ! A175 A(85,86,91) 117.4949 calculate D2E/DX2 analytically ! >> ! A176 A(85,86,92) 118.4327 calculate D2E/DX2 analytically ! >> ! A177 A(91,86,92) 124.0719 calculate D2E/DX2 analytically ! >> ! A178 A(85,87,110) 114.1834 calculate D2E/DX2 analytically ! >> ! A179 A(85,88,94) 126.1467 calculate D2E/DX2 analytically ! >> ! A180 A(85,88,95) 116.3885 calculate D2E/DX2 analytically ! >> ! A181 A(94,88,95) 117.4218 calculate D2E/DX2 analytically ! >> ! A182 A(85,89,93) 116.4256 calculate D2E/DX2 analytically ! >> ! A183 A(86,91,93) 113.0992 calculate D2E/DX2 analytically ! >> ! A184 A(86,91,100) 119.6812 calculate D2E/DX2 analytically ! >> ! A185 A(93,91,100) 127.2148 calculate D2E/DX2 analytically ! >> ! A186 A(86,92,97) 119.5741 calculate D2E/DX2 analytically ! >> ! A187 A(86,92,110) 112.1965 calculate D2E/DX2 analytically ! >> ! A188 A(97,92,110) 128.2051 calculate D2E/DX2 analytically ! >> ! A189 A(89,93,90) 126.9553 calculate D2E/DX2 analytically ! >> ! A190 A(89,93,91) 112.6322 calculate D2E/DX2 analytically ! >> ! A191 A(90,93,91) 120.4093 calculate D2E/DX2 analytically ! >> ! A192 A(88,94,99) 123.5895 calculate D2E/DX2 analytically ! >> ! A193 A(88,94,109) 119.3438 calculate D2E/DX2 analytically ! >> ! A194 A(99,94,109) 117.0654 calculate D2E/DX2 analytically ! >> ! A195 A(88,95,96) 115.2899 calculate D2E/DX2 analytically ! >> ! A196 A(88,95,106) 122.2243 calculate D2E/DX2 analytically ! >> ! A197 A(96,95,106) 122.4829 calculate D2E/DX2 analytically ! >> ! A198 A(92,97,98) 119.6751 calculate D2E/DX2 analytically ! >> ! A199 A(92,97,104) 117.9972 calculate D2E/DX2 analytically ! >> ! A200 A(98,97,104) 122.3277 calculate D2E/DX2 analytically ! >> ! A201 A(94,99,102) 117.3057 calculate D2E/DX2 analytically ! >> ! A202 A(91,100,101) 119.3206 calculate D2E/DX2 analytically ! >> ! A203 A(91,100,104) 117.9546 calculate D2E/DX2 analytically ! >> ! A204 A(101,100,104) 122.7246 calculate D2E/DX2 analytically ! >> ! A205 A(99,102,103) 115.905 calculate D2E/DX2 analytically ! >> ! A206 A(99,102,106) 123.3929 calculate D2E/DX2 analytically ! >> ! A207 A(103,102,106) 120.7021 calculate D2E/DX2 analytically ! >> ! A208 A(97,104,100) 120.7179 calculate D2E/DX2 analytically ! >> ! A209 A(97,104,105) 119.5937 calculate D2E/DX2 analytically ! >> ! A210 A(100,104,105) 119.6883 calculate D2E/DX2 analytically ! >> ! A211 A(95,106,102) 116.0444 calculate D2E/DX2 analytically ! >> ! A212 A(95,106,107) 121.557 calculate D2E/DX2 analytically ! >> ! A213 A(102,106,107) 122.3978 calculate D2E/DX2 analytically ! >> ! A214 A(57,108,110) 110.1493 calculate D2E/DX2 analytically ! >> ! A215 A(94,109,111) 121.5979 calculate D2E/DX2 analytically ! >> ! A216 A(94,109,112) 116.5678 calculate D2E/DX2 analytically ! >> ! A217 A(111,109,112) 120.9373 calculate D2E/DX2 analytically ! >> ! A218 A(87,110,92) 113.8294 calculate D2E/DX2 analytically ! >> ! A219 A(87,110,108) 126.6039 calculate D2E/DX2 analytically ! >> ! A220 A(92,110,108) 119.5011 calculate D2E/DX2 analytically ! >> ! D1 D(3,1,2,7) 174.9697 calculate D2E/DX2 analytically ! >> ! D2 D(3,1,2,8) -5.2648 calculate D2E/DX2 analytically ! >> ! D3 D(5,1,2,7) 1.3377 calculate D2E/DX2 analytically ! >> ! D4 D(5,1,2,8) -178.8968 calculate D2E/DX2 analytically ! >> ! D5 D(52,1,2,7) -102.2071 calculate D2E/DX2 analytically ! >> ! D6 D(52,1,2,8) 77.5585 calculate D2E/DX2 analytically ! >> ! D7 D(7,2,4,10) -12.7851 calculate D2E/DX2 analytically ! >> ! D8 D(7,2,4,11) 161.3094 calculate D2E/DX2 analytically ! >> ! D9 D(8,2,4,10) 174.7961 calculate D2E/DX2 analytically ! >> ! D10 D(8,2,4,11) -11.1094 calculate D2E/DX2 analytically ! >> ! D11 D(2,1,3,26) 12.3949 calculate D2E/DX2 analytically ! >> ! D12 D(4,1,3,26) 177.9657 calculate D2E/DX2 analytically ! >> ! D13 D(5,1,3,26) 29.8016 calculate D2E/DX2 analytically ! >> ! D14 D(52,1,3,26) -89.8059 calculate D2E/DX2 analytically ! >> ! D15 D(3,1,4,10) 173.2918 calculate D2E/DX2 analytically ! >> ! D16 D(3,1,4,11) -4.2479 calculate D2E/DX2 analytically ! >> ! D17 D(5,1,4,10) -18.0182 calculate D2E/DX2 analytically ! >> ! D18 D(5,1,4,11) 164.4422 calculate D2E/DX2 analytically ! >> ! D19 D(52,1,4,10) 87.8174 calculate D2E/DX2 analytically ! >> ! D20 D(52,1,4,11) -89.7223 calculate D2E/DX2 analytically ! >> ! D21 D(2,1,5,9) -1.9614 calculate D2E/DX2 analytically ! >> ! D22 D(3,1,5,9) -19.3065 calculate D2E/DX2 analytically ! >> ! D23 D(4,1,5,9) -167.1769 calculate D2E/DX2 analytically ! >> ! D24 D(52,1,5,9) 96.9461 calculate D2E/DX2 analytically ! >> ! D25 D(2,1,52,54) -64.0406 calculate D2E/DX2 analytically ! >> ! D26 D(3,1,52,54) 13.9625 calculate D2E/DX2 analytically ! >> ! D27 D(4,1,52,54) 111.4116 calculate D2E/DX2 analytically ! >> ! D28 D(5,1,52,54) -146.8323 calculate D2E/DX2 analytically ! >> ! D29 D(1,2,7,9) -0.6088 calculate D2E/DX2 analytically ! >> ! D30 D(1,2,7,16) -179.8645 calculate D2E/DX2 analytically ! >> ! D31 D(8,2,7,9) 179.6401 calculate D2E/DX2 analytically ! >> ! D32 D(8,2,7,16) 0.3845 calculate D2E/DX2 analytically ! >> ! D33 D(1,2,8,13) -179.8663 calculate D2E/DX2 analytically ! >> ! D34 D(1,2,8,26) -1.5121 calculate D2E/DX2 analytically ! >> ! D35 D(7,2,8,13) -0.1174 calculate D2E/DX2 analytically ! >> ! D36 D(7,2,8,26) 178.2368 calculate D2E/DX2 analytically ! >> ! D37 D(1,3,26,8) -16.3526 calculate D2E/DX2 analytically ! >> ! D38 D(1,3,26,24) 160.6628 calculate D2E/DX2 analytically ! >> ! D39 D(1,4,10,15) -175.9481 calculate D2E/DX2 analytically ! >> ! D40 D(1,4,10,25) 3.6413 calculate D2E/DX2 analytically ! >> ! D41 D(11,4,10,15) 1.5689 calculate D2E/DX2 analytically ! >> ! D42 D(11,4,10,25) -178.8417 calculate D2E/DX2 analytically ! >> ! D43 D(1,4,11,12) -2.085 calculate D2E/DX2 analytically ! >> ! D44 D(1,4,11,22) 177.3154 calculate D2E/DX2 analytically ! >> ! D45 D(10,4,11,12) -179.8468 calculate D2E/DX2 analytically ! >> ! D46 D(10,4,11,22) -0.4465 calculate D2E/DX2 analytically ! >> ! D47 D(1,5,9,6) -178.5393 calculate D2E/DX2 analytically ! >> ! D48 D(1,5,9,7) 2.1192 calculate D2E/DX2 analytically ! >> ! D49 D(2,7,9,5) -1.0127 calculate D2E/DX2 analytically ! >> ! D50 D(2,7,9,6) 179.5975 calculate D2E/DX2 analytically ! >> ! D51 D(16,7,9,5) 178.1753 calculate D2E/DX2 analytically ! >> ! D52 D(16,7,9,6) -1.2146 calculate D2E/DX2 analytically ! >> ! D53 D(2,7,16,17) 179.684 calculate D2E/DX2 analytically ! >> ! D54 D(2,7,16,20) -0.1338 calculate D2E/DX2 analytically ! >> ! D55 D(9,7,16,17) 0.5437 calculate D2E/DX2 analytically ! >> ! D56 D(9,7,16,20) -179.274 calculate D2E/DX2 analytically ! >> ! D57 D(2,8,13,14) 179.6547 calculate D2E/DX2 analytically ! >> ! D58 D(2,8,13,20) -0.3827 calculate D2E/DX2 analytically ! >> ! D59 D(26,8,13,14) 1.5941 calculate D2E/DX2 analytically ! >> ! D60 D(26,8,13,20) -178.4434 calculate D2E/DX2 analytically ! >> ! D61 D(2,8,26,3) 12.1296 calculate D2E/DX2 analytically ! >> ! D62 D(2,8,26,24) -165.1177 calculate D2E/DX2 analytically ! >> ! D63 D(13,8,26,3) -169.6921 calculate D2E/DX2 analytically ! >> ! D64 D(13,8,26,24) 13.0606 calculate D2E/DX2 analytically ! >> ! D65 D(4,10,15,18) -1.3963 calculate D2E/DX2 analytically ! >> ! D66 D(25,10,15,18) 179.0056 calculate D2E/DX2 analytically ! >> ! D67 D(4,10,25,27) 8.4575 calculate D2E/DX2 analytically ! >> ! D68 D(4,10,25,28) 177.7098 calculate D2E/DX2 analytically ! >> ! D69 D(15,10,25,27) -171.9266 calculate D2E/DX2 analytically ! >> ! D70 D(15,10,25,28) -2.6743 calculate D2E/DX2 analytically ! >> ! D71 D(4,11,22,18) -0.7068 calculate D2E/DX2 analytically ! >> ! D72 D(4,11,22,23) 179.5994 calculate D2E/DX2 analytically ! >> ! D73 D(12,11,22,18) 178.6505 calculate D2E/DX2 analytically ! >> ! D74 D(12,11,22,23) -1.0433 calculate D2E/DX2 analytically ! >> ! D75 D(8,13,20,16) 0.6167 calculate D2E/DX2 analytically ! >> ! D76 D(8,13,20,21) -179.4529 calculate D2E/DX2 analytically ! >> ! D77 D(14,13,20,16) -179.4218 calculate D2E/DX2 analytically ! >> ! D78 D(14,13,20,21) 0.5085 calculate D2E/DX2 analytically ! >> ! D79 D(10,15,18,19) -179.8555 calculate D2E/DX2 analytically ! >> ! D80 D(10,15,18,22) 0.1021 calculate D2E/DX2 analytically ! >> ! D81 D(7,16,20,13) -0.3626 calculate D2E/DX2 analytically ! >> ! D82 D(7,16,20,21) 179.7071 calculate D2E/DX2 analytically ! >> ! D83 D(17,16,20,13) 179.8262 calculate D2E/DX2 analytically ! >> ! D84 D(17,16,20,21) -0.104 calculate D2E/DX2 analytically ! >> ! D85 D(15,18,22,11) 0.9006 calculate D2E/DX2 analytically ! >> ! D86 D(15,18,22,23) -179.4085 calculate D2E/DX2 analytically ! >> ! D87 D(19,18,22,11) -179.1437 calculate D2E/DX2 analytically ! >> ! D88 D(19,18,22,23) 0.5473 calculate D2E/DX2 analytically ! >> ! D89 D(29,24,26,3) -77.0516 calculate D2E/DX2 analytically ! >> ! D90 D(29,24,26,8) 99.8114 calculate D2E/DX2 analytically ! >> ! D91 D(26,24,29,30) 63.8216 calculate D2E/DX2 analytically ! >> ! D92 D(26,24,29,31) -14.2058 calculate D2E/DX2 analytically ! >> ! D93 D(26,24,29,32) -111.7932 calculate D2E/DX2 analytically ! >> ! D94 D(26,24,29,33) 145.8551 calculate D2E/DX2 analytically ! >> ! D95 D(24,29,30,35) 100.9709 calculate D2E/DX2 analytically ! >> ! D96 D(24,29,30,36) -77.6347 calculate D2E/DX2 analytically ! >> ! D97 D(31,29,30,35) -176.1067 calculate D2E/DX2 analytically ! >> ! D98 D(31,29,30,36) 5.2878 calculate D2E/DX2 analytically ! >> ! D99 D(33,29,30,35) -2.0999 calculate D2E/DX2 analytically ! >> ! D100 D(33,29,30,36) 179.2946 calculate D2E/DX2 analytically ! >> ! D101 D(35,30,32,38) 5.5155 calculate D2E/DX2 analytically ! >> ! D102 D(35,30,32,39) -171.2197 calculate D2E/DX2 analytically ! >> ! D103 D(36,30,32,38) -178.822 calculate D2E/DX2 analytically ! >> ! D104 D(36,30,32,39) 4.4428 calculate D2E/DX2 analytically ! >> ! D105 D(24,29,31,54) 88.3842 calculate D2E/DX2 analytically ! >> ! D106 D(30,29,31,54) -11.9644 calculate D2E/DX2 analytically ! >> ! D107 D(32,29,31,54) 178.4795 calculate D2E/DX2 analytically ! >> ! D108 D(33,29,31,54) -28.1367 calculate D2E/DX2 analytically ! >> ! D109 D(24,29,32,38) -94.1167 calculate D2E/DX2 analytically ! >> ! D110 D(24,29,32,39) 82.8712 calculate D2E/DX2 analytically ! >> ! D111 D(31,29,32,38) -179.0503 calculate D2E/DX2 analytically ! >> ! D112 D(31,29,32,39) -2.0624 calculate D2E/DX2 analytically ! >> ! D113 D(33,29,32,38) 10.6793 calculate D2E/DX2 analytically ! >> ! D114 D(33,29,32,39) -172.3328 calculate D2E/DX2 analytically ! >> ! D115 D(24,29,33,37) -94.7837 calculate D2E/DX2 analytically ! >> ! D116 D(30,29,33,37) 2.2103 calculate D2E/DX2 analytically ! >> ! D117 D(31,29,33,37) 18.3268 calculate D2E/DX2 analytically ! >> ! D118 D(32,29,33,37) 171.3532 calculate D2E/DX2 analytically ! >> ! D119 D(29,30,35,37) 1.6862 calculate D2E/DX2 analytically ! >> ! D120 D(29,30,35,44) -178.9823 calculate D2E/DX2 analytically ! >> ! D121 D(36,30,35,37) -179.7889 calculate D2E/DX2 analytically ! >> ! D122 D(36,30,35,44) -0.4574 calculate D2E/DX2 analytically ! >> ! D123 D(29,30,36,41) 178.9907 calculate D2E/DX2 analytically ! >> ! D124 D(29,30,36,54) 1.1003 calculate D2E/DX2 analytically ! >> ! D125 D(35,30,36,41) 0.4785 calculate D2E/DX2 analytically ! >> ! D126 D(35,30,36,54) -177.4119 calculate D2E/DX2 analytically ! >> ! D127 D(29,31,54,36) 15.6133 calculate D2E/DX2 analytically ! >> ! D128 D(29,31,54,52) -161.2406 calculate D2E/DX2 analytically ! >> ! D129 D(29,32,38,43) 175.5619 calculate D2E/DX2 analytically ! >> ! D130 D(29,32,38,53) -4.3855 calculate D2E/DX2 analytically ! >> ! D131 D(39,32,38,43) -1.388 calculate D2E/DX2 analytically ! >> ! D132 D(39,32,38,53) 178.6646 calculate D2E/DX2 analytically ! >> ! D133 D(29,32,39,40) 3.2977 calculate D2E/DX2 analytically ! >> ! D134 D(29,32,39,50) -176.3878 calculate D2E/DX2 analytically ! >> ! D135 D(38,32,39,40) -179.4168 calculate D2E/DX2 analytically ! >> ! D136 D(38,32,39,50) 0.8977 calculate D2E/DX2 analytically ! >> ! D137 D(29,33,37,34) 179.2782 calculate D2E/DX2 analytically ! >> ! D138 D(29,33,37,35) -1.8956 calculate D2E/DX2 analytically ! >> ! D139 D(30,35,37,33) 0.1916 calculate D2E/DX2 analytically ! >> ! D140 D(30,35,37,34) 179.1064 calculate D2E/DX2 analytically ! >> ! D141 D(44,35,37,33) -179.0811 calculate D2E/DX2 analytically ! >> ! D142 D(44,35,37,34) -0.1663 calculate D2E/DX2 analytically ! >> ! D143 D(30,35,44,45) -179.9488 calculate D2E/DX2 analytically ! >> ! D144 D(30,35,44,48) -0.0747 calculate D2E/DX2 analytically ! >> ! D145 D(37,35,44,45) -0.7194 calculate D2E/DX2 analytically ! >> ! D146 D(37,35,44,48) 179.1548 calculate D2E/DX2 analytically ! >> ! D147 D(30,36,41,42) -179.8308 calculate D2E/DX2 analytically ! >> ! D148 D(30,36,41,48) 0.0335 calculate D2E/DX2 analytically ! >> ! D149 D(54,36,41,42) -2.3079 calculate D2E/DX2 analytically ! >> ! D150 D(54,36,41,48) 177.5564 calculate D2E/DX2 analytically ! >> ! D151 D(30,36,54,31) -11.3632 calculate D2E/DX2 analytically ! >> ! D152 D(30,36,54,52) 165.741 calculate D2E/DX2 analytically ! >> ! D153 D(41,36,54,31) 170.9607 calculate D2E/DX2 analytically ! >> ! D154 D(41,36,54,52) -11.9351 calculate D2E/DX2 analytically ! >> ! D155 D(32,38,43,46) 1.0975 calculate D2E/DX2 analytically ! >> ! D156 D(53,38,43,46) -178.9539 calculate D2E/DX2 analytically ! >> ! D157 D(32,38,53,55) -1.2287 calculate D2E/DX2 analytically ! >> ! D158 D(32,38,53,56) 177.0403 calculate D2E/DX2 analytically ! >> ! D159 D(43,38,53,55) 178.8204 calculate D2E/DX2 analytically ! >> ! D160 D(43,38,53,56) -2.9106 calculate D2E/DX2 analytically ! >> ! D161 D(32,39,50,46) -0.1887 calculate D2E/DX2 analytically ! >> ! D162 D(32,39,50,51) -178.5994 calculate D2E/DX2 analytically ! >> ! D163 D(40,39,50,46) -179.8519 calculate D2E/DX2 analytically ! >> ! D164 D(40,39,50,51) 1.7373 calculate D2E/DX2 analytically ! >> ! D165 D(36,41,48,44) -0.5437 calculate D2E/DX2 analytically ! >> ! D166 D(36,41,48,49) 179.637 calculate D2E/DX2 analytically ! >> ! D167 D(42,41,48,44) 179.3166 calculate D2E/DX2 analytically ! >> ! D168 D(42,41,48,49) -0.5027 calculate D2E/DX2 analytically ! >> ! D169 D(38,43,46,47) 179.2825 calculate D2E/DX2 analytically ! >> ! D170 D(38,43,46,50) -0.3072 calculate D2E/DX2 analytically ! >> ! D171 D(35,44,48,41) 0.564 calculate D2E/DX2 analytically ! >> ! D172 D(35,44,48,49) -179.6168 calculate D2E/DX2 analytically ! >> ! D173 D(45,44,48,41) -179.5664 calculate D2E/DX2 analytically ! >> ! D174 D(45,44,48,49) 0.2528 calculate D2E/DX2 analytically ! >> ! D175 D(43,46,50,39) -0.1233 calculate D2E/DX2 analytically ! >> ! D176 D(43,46,50,51) 178.2756 calculate D2E/DX2 analytically ! >> ! D177 D(47,46,50,39) -179.6948 calculate D2E/DX2 analytically ! >> ! D178 D(47,46,50,51) -1.2958 calculate D2E/DX2 analytically ! >> ! D179 D(1,52,54,31) 78.9713 calculate D2E/DX2 analytically ! >> ! D180 D(1,52,54,36) -97.7271 calculate D2E/DX2 analytically ! >> ! D181 D(59,57,58,63) 176.1067 calculate D2E/DX2 analytically ! >> ! D182 D(59,57,58,64) -5.2878 calculate D2E/DX2 analytically ! >> ! D183 D(61,57,58,63) 2.0999 calculate D2E/DX2 analytically ! >> ! D184 D(61,57,58,64) -179.2946 calculate D2E/DX2 analytically ! >> ! D185 D(108,57,58,63) -100.9709 calculate D2E/DX2 analytically ! >> ! D186 D(108,57,58,64) 77.6347 calculate D2E/DX2 analytically ! >> ! D187 D(63,58,60,66) -5.5155 calculate D2E/DX2 analytically ! >> ! D188 D(63,58,60,67) 171.2197 calculate D2E/DX2 analytically ! >> ! D189 D(64,58,60,66) 178.822 calculate D2E/DX2 analytically ! >> ! D190 D(64,58,60,67) -4.4428 calculate D2E/DX2 analytically ! >> ! D191 D(58,57,59,82) 11.9644 calculate D2E/DX2 analytically ! >> ! D192 D(60,57,59,82) -178.4795 calculate D2E/DX2 analytically ! >> ! D193 D(61,57,59,82) 28.1367 calculate D2E/DX2 analytically ! >> ! D194 D(108,57,59,82) -88.3842 calculate D2E/DX2 analytically ! >> ! D195 D(59,57,60,66) 179.0503 calculate D2E/DX2 analytically ! >> ! D196 D(59,57,60,67) 2.0624 calculate D2E/DX2 analytically ! >> ! D197 D(61,57,60,66) -10.6793 calculate D2E/DX2 analytically ! >> ! D198 D(61,57,60,67) 172.3328 calculate D2E/DX2 analytically ! >> ! D199 D(108,57,60,66) 94.1167 calculate D2E/DX2 analytically ! >> ! D200 D(108,57,60,67) -82.8712 calculate D2E/DX2 analytically ! >> ! D201 D(58,57,61,65) -2.2103 calculate D2E/DX2 analytically ! >> ! D202 D(59,57,61,65) -18.3268 calculate D2E/DX2 analytically ! >> ! D203 D(60,57,61,65) -171.3532 calculate D2E/DX2 analytically ! >> ! D204 D(108,57,61,65) 94.7837 calculate D2E/DX2 analytically ! >> ! D205 D(58,57,108,110) -63.8216 calculate D2E/DX2 analytically ! >> ! D206 D(59,57,108,110) 14.2058 calculate D2E/DX2 analytically ! >> ! D207 D(60,57,108,110) 111.7932 calculate D2E/DX2 analytically ! >> ! D208 D(61,57,108,110) -145.8551 calculate D2E/DX2 analytically ! >> ! D209 D(57,58,63,65) -1.6862 calculate D2E/DX2 analytically ! >> ! D210 D(57,58,63,72) 178.9823 calculate D2E/DX2 analytically ! >> ! D211 D(64,58,63,65) 179.7889 calculate D2E/DX2 analytically ! >> ! D212 D(64,58,63,72) 0.4574 calculate D2E/DX2 analytically ! >> ! D213 D(57,58,64,69) -178.9907 calculate D2E/DX2 analytically ! >> ! D214 D(57,58,64,82) -1.1003 calculate D2E/DX2 analytically ! >> ! D215 D(63,58,64,69) -0.4785 calculate D2E/DX2 analytically ! >> ! D216 D(63,58,64,82) 177.4119 calculate D2E/DX2 analytically ! >> ! D217 D(57,59,82,64) -15.6133 calculate D2E/DX2 analytically ! >> ! D218 D(57,59,82,80) 161.2406 calculate D2E/DX2 analytically ! >> ! D219 D(57,60,66,71) -175.5619 calculate D2E/DX2 analytically ! >> ! D220 D(57,60,66,81) 4.3855 calculate D2E/DX2 analytically ! >> ! D221 D(67,60,66,71) 1.388 calculate D2E/DX2 analytically ! >> ! D222 D(67,60,66,81) -178.6646 calculate D2E/DX2 analytically ! >> ! D223 D(57,60,67,68) -3.2977 calculate D2E/DX2 analytically ! >> ! D224 D(57,60,67,78) 176.3878 calculate D2E/DX2 analytically ! >> ! D225 D(66,60,67,68) 179.4168 calculate D2E/DX2 analytically ! >> ! D226 D(66,60,67,78) -0.8977 calculate D2E/DX2 analytically ! >> ! D227 D(57,61,65,62) -179.2782 calculate D2E/DX2 analytically ! >> ! D228 D(57,61,65,63) 1.8956 calculate D2E/DX2 analytically ! >> ! D229 D(58,63,65,61) -0.1916 calculate D2E/DX2 analytically ! >> ! D230 D(58,63,65,62) -179.1064 calculate D2E/DX2 analytically ! >> ! D231 D(72,63,65,61) 179.0811 calculate D2E/DX2 analytically ! >> ! D232 D(72,63,65,62) 0.1663 calculate D2E/DX2 analytically ! >> ! D233 D(58,63,72,73) 179.9488 calculate D2E/DX2 analytically ! >> ! D234 D(58,63,72,76) 0.0747 calculate D2E/DX2 analytically ! >> ! D235 D(65,63,72,73) 0.7194 calculate D2E/DX2 analytically ! >> ! D236 D(65,63,72,76) -179.1548 calculate D2E/DX2 analytically ! >> ! D237 D(58,64,69,70) 179.8308 calculate D2E/DX2 analytically ! >> ! D238 D(58,64,69,76) -0.0335 calculate D2E/DX2 analytically ! >> ! D239 D(82,64,69,70) 2.3079 calculate D2E/DX2 analytically ! >> ! D240 D(82,64,69,76) -177.5564 calculate D2E/DX2 analytically ! >> ! D241 D(58,64,82,59) 11.3632 calculate D2E/DX2 analytically ! >> ! D242 D(58,64,82,80) -165.741 calculate D2E/DX2 analytically ! >> ! D243 D(69,64,82,59) -170.9607 calculate D2E/DX2 analytically ! >> ! D244 D(69,64,82,80) 11.9351 calculate D2E/DX2 analytically ! >> ! D245 D(60,66,71,74) -1.0975 calculate D2E/DX2 analytically ! >> ! D246 D(81,66,71,74) 178.9539 calculate D2E/DX2 analytically ! >> ! D247 D(60,66,81,83) 1.2287 calculate D2E/DX2 analytically ! >> ! D248 D(60,66,81,84) -177.0403 calculate D2E/DX2 analytically ! >> ! D249 D(71,66,81,83) -178.8204 calculate D2E/DX2 analytically ! >> ! D250 D(71,66,81,84) 2.9106 calculate D2E/DX2 analytically ! >> ! D251 D(60,67,78,74) 0.1887 calculate D2E/DX2 analytically ! >> ! D252 D(60,67,78,79) 178.5994 calculate D2E/DX2 analytically ! >> ! D253 D(68,67,78,74) 179.8519 calculate D2E/DX2 analytically ! >> ! D254 D(68,67,78,79) -1.7373 calculate D2E/DX2 analytically ! >> ! D255 D(64,69,76,72) 0.5437 calculate D2E/DX2 analytically ! >> ! D256 D(64,69,76,77) -179.637 calculate D2E/DX2 analytically ! >> ! D257 D(70,69,76,72) -179.3166 calculate D2E/DX2 analytically ! >> ! D258 D(70,69,76,77) 0.5027 calculate D2E/DX2 analytically ! >> ! D259 D(66,71,74,75) -179.2825 calculate D2E/DX2 analytically ! >> ! D260 D(66,71,74,78) 0.3072 calculate D2E/DX2 analytically ! >> ! D261 D(63,72,76,69) -0.564 calculate D2E/DX2 analytically ! >> ! D262 D(63,72,76,77) 179.6168 calculate D2E/DX2 analytically ! >> ! D263 D(73,72,76,69) 179.5664 calculate D2E/DX2 analytically ! >> ! D264 D(73,72,76,77) -0.2528 calculate D2E/DX2 analytically ! >> ! D265 D(71,74,78,67) 0.1233 calculate D2E/DX2 analytically ! >> ! D266 D(71,74,78,79) -178.2756 calculate D2E/DX2 analytically ! >> ! D267 D(75,74,78,67) 179.6948 calculate D2E/DX2 analytically ! >> ! D268 D(75,74,78,79) 1.2958 calculate D2E/DX2 analytically ! >> ! D269 D(85,80,82,59) -78.9713 calculate D2E/DX2 analytically ! >> ! D270 D(85,80,82,64) 97.7271 calculate D2E/DX2 analytically ! >> ! D271 D(82,80,85,86) 64.0406 calculate D2E/DX2 analytically ! >> ! D272 D(82,80,85,87) -13.9625 calculate D2E/DX2 analytically ! >> ! D273 D(82,80,85,88) -111.4116 calculate D2E/DX2 analytically ! >> ! D274 D(82,80,85,89) 146.8323 calculate D2E/DX2 analytically ! >> ! D275 D(80,85,86,91) 102.2071 calculate D2E/DX2 analytically ! >> ! D276 D(80,85,86,92) -77.5585 calculate D2E/DX2 analytically ! >> ! D277 D(87,85,86,91) -174.9697 calculate D2E/DX2 analytically ! >> ! D278 D(87,85,86,92) 5.2648 calculate D2E/DX2 analytically ! >> ! D279 D(89,85,86,91) -1.3377 calculate D2E/DX2 analytically ! >> ! D280 D(89,85,86,92) 178.8968 calculate D2E/DX2 analytically ! >> ! D281 D(91,86,88,94) 12.7851 calculate D2E/DX2 analytically ! >> ! D282 D(91,86,88,95) -161.3094 calculate D2E/DX2 analytically ! >> ! D283 D(92,86,88,94) -174.7961 calculate D2E/DX2 analytically ! >> ! D284 D(92,86,88,95) 11.1094 calculate D2E/DX2 analytically ! >> ! D285 D(80,85,87,110) 89.8059 calculate D2E/DX2 analytically ! >> ! D286 D(86,85,87,110) -12.3949 calculate D2E/DX2 analytically ! >> ! D287 D(88,85,87,110) -177.9657 calculate D2E/DX2 analytically ! >> ! D288 D(89,85,87,110) -29.8016 calculate D2E/DX2 analytically ! >> ! D289 D(80,85,88,94) -87.8174 calculate D2E/DX2 analytically ! >> ! D290 D(80,85,88,95) 89.7223 calculate D2E/DX2 analytically ! >> ! D291 D(87,85,88,94) -173.2918 calculate D2E/DX2 analytically ! >> ! D292 D(87,85,88,95) 4.2479 calculate D2E/DX2 analytically ! >> ! D293 D(89,85,88,94) 18.0182 calculate D2E/DX2 analytically ! >> ! D294 D(89,85,88,95) -164.4422 calculate D2E/DX2 analytically ! >> ! D295 D(80,85,89,93) -96.9461 calculate D2E/DX2 analytically ! >> ! D296 D(86,85,89,93) 1.9614 calculate D2E/DX2 analytically ! >> ! D297 D(87,85,89,93) 19.3065 calculate D2E/DX2 analytically ! >> ! D298 D(88,85,89,93) 167.1769 calculate D2E/DX2 analytically ! >> ! D299 D(85,86,91,93) 0.6088 calculate D2E/DX2 analytically ! >> ! D300 D(85,86,91,100) 179.8645 calculate D2E/DX2 analytically ! >> ! D301 D(92,86,91,93) -179.6401 calculate D2E/DX2 analytically ! >> ! D302 D(92,86,91,100) -0.3845 calculate D2E/DX2 analytically ! >> ! D303 D(85,86,92,97) 179.8663 calculate D2E/DX2 analytically ! >> ! D304 D(85,86,92,110) 1.5121 calculate D2E/DX2 analytically ! >> ! D305 D(91,86,92,97) 0.1174 calculate D2E/DX2 analytically ! >> ! D306 D(91,86,92,110) -178.2368 calculate D2E/DX2 analytically ! >> ! D307 D(85,87,110,92) 16.3526 calculate D2E/DX2 analytically ! >> ! D308 D(85,87,110,108) -160.6628 calculate D2E/DX2 analytically ! >> ! D309 D(85,88,94,99) 175.9481 calculate D2E/DX2 analytically ! >> ! D310 D(85,88,94,109) -3.6413 calculate D2E/DX2 analytically ! >> ! D311 D(95,88,94,99) -1.5689 calculate D2E/DX2 analytically ! >> ! D312 D(95,88,94,109) 178.8417 calculate D2E/DX2 analytically ! >> ! D313 D(85,88,95,96) 2.085 calculate D2E/DX2 analytically ! >> ! D314 D(85,88,95,106) -177.3154 calculate D2E/DX2 analytically ! >> ! D315 D(94,88,95,96) 179.8468 calculate D2E/DX2 analytically ! >> ! D316 D(94,88,95,106) 0.4465 calculate D2E/DX2 analytically ! >> ! D317 D(85,89,93,90) 178.5393 calculate D2E/DX2 analytically ! >> ! D318 D(85,89,93,91) -2.1192 calculate D2E/DX2 analytically ! >> ! D319 D(86,91,93,89) 1.0127 calculate D2E/DX2 analytically ! >> ! D320 D(86,91,93,90) -179.5975 calculate D2E/DX2 analytically ! >> ! D321 D(100,91,93,89) -178.1753 calculate D2E/DX2 analytically ! >> ! D322 D(100,91,93,90) 1.2146 calculate D2E/DX2 analytically ! >> ! D323 D(86,91,100,101) -179.684 calculate D2E/DX2 analytically ! >> ! D324 D(86,91,100,104) 0.1338 calculate D2E/DX2 analytically ! >> ! D325 D(93,91,100,101) -0.5437 calculate D2E/DX2 analytically ! >> ! D326 D(93,91,100,104) 179.274 calculate D2E/DX2 analytically ! >> ! D327 D(86,92,97,98) -179.6547 calculate D2E/DX2 analytically ! >> ! D328 D(86,92,97,104) 0.3827 calculate D2E/DX2 analytically ! >> ! D329 D(110,92,97,98) -1.5941 calculate D2E/DX2 analytically ! >> ! D330 D(110,92,97,104) 178.4434 calculate D2E/DX2 analytically ! >> ! D331 D(86,92,110,87) -12.1296 calculate D2E/DX2 analytically ! >> ! D332 D(86,92,110,108) 165.1177 calculate D2E/DX2 analytically ! >> ! D333 D(97,92,110,87) 169.6921 calculate D2E/DX2 analytically ! >> ! D334 D(97,92,110,108) -13.0606 calculate D2E/DX2 analytically ! >> ! D335 D(88,94,99,102) 1.3963 calculate D2E/DX2 analytically ! >> ! D336 D(109,94,99,102) -179.0056 calculate D2E/DX2 analytically ! >> ! D337 D(88,94,109,111) -8.4575 calculate D2E/DX2 analytically ! >> ! D338 D(88,94,109,112) -177.7098 calculate D2E/DX2 analytically ! >> ! D339 D(99,94,109,111) 171.9266 calculate D2E/DX2 analytically ! >> ! D340 D(99,94,109,112) 2.6743 calculate D2E/DX2 analytically ! >> ! D341 D(88,95,106,102) 0.7068 calculate D2E/DX2 analytically ! >> ! D342 D(88,95,106,107) -179.5994 calculate D2E/DX2 analytically ! >> ! D343 D(96,95,106,102) -178.6505 calculate D2E/DX2 analytically ! >> ! D344 D(96,95,106,107) 1.0433 calculate D2E/DX2 analytically ! >> ! D345 D(92,97,104,100) -0.6167 calculate D2E/DX2 analytically ! >> ! D346 D(92,97,104,105) 179.4529 calculate D2E/DX2 analytically ! >> ! D347 D(98,97,104,100) 179.4218 calculate D2E/DX2 analytically ! >> ! D348 D(98,97,104,105) -0.5085 calculate D2E/DX2 analytically ! >> ! D349 D(94,99,102,103) 179.8555 calculate D2E/DX2 analytically ! >> ! D350 D(94,99,102,106) -0.1021 calculate D2E/DX2 analytically ! >> ! D351 D(91,100,104,97) 0.3626 calculate D2E/DX2 analytically ! >> ! D352 D(91,100,104,105) -179.7071 calculate D2E/DX2 analytically ! >> ! D353 D(101,100,104,97) -179.8262 calculate D2E/DX2 analytically ! >> ! D354 D(101,100,104,105) 0.104 calculate D2E/DX2 analytically ! >> ! D355 D(99,102,106,95) -0.9006 calculate D2E/DX2 analytically ! >> ! D356 D(99,102,106,107) 179.4085 calculate D2E/DX2 analytically ! >> ! D357 D(103,102,106,95) 179.1437 calculate D2E/DX2 analytically ! >> ! D358 D(103,102,106,107) -0.5473 calculate D2E/DX2 analytically ! >> ! D359 D(57,108,110,87) 77.0516 calculate D2E/DX2 analytically ! >> ! D360 D(57,108,110,92) -99.8114 calculate D2E/DX2 analytically ! >> -------------------------------------------------------------------------------- >> Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 >> Number of steps in this run= 2 maximum allowed number of steps= 2. >> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> >> Leave Link 103 at Sat Dec 08 15:44:21 2012, MaxMem= 196608000 cpu: 0.0 >> (Enter e:\G09W\l202.exe) >> Symmetry turned off by external request. >> Stoichiometry C44H32Cu4N16O16(5) >> Framework group CI[X(C44H32Cu4N16O16)] >> Deg. of freedom 165 >> Full point group CI NOp 2 >> Z-Matrix orientation: >> --------------------------------------------------------------------- >> Center Atomic Atomic Coordinates (Angstroms) >> Number Number Type X Y Z >> --------------------------------------------------------------------- >> 1 29 0 -0.140050 -7.777006 0.423665 >> 2 7 0 -0.565894 -6.968318 2.140875 >> 3 8 0 -1.473997 -6.308574 -0.160313 >> 4 7 0 -0.150548 -8.847766 -1.291025 >> 5 8 0 0.829844 -9.044397 1.644334 >> 6 8 0 1.324968 -9.388791 3.826770 >> 7 6 0 -0.055562 -7.536440 3.231132 >> 8 6 0 -1.341158 -5.884019 2.156983 >> 9 6 0 0.787161 -8.768489 2.924573 >> 10 6 0 0.658173 -9.912316 -1.582804 >> 11 6 0 -1.006563 -8.437101 -2.248964 >> 12 1 0 -1.629410 -7.589025 -1.981785 >> 13 6 0 -1.658779 -5.284035 3.373209 >> 14 1 0 -2.284290 -4.399208 3.387794 >> 15 7 0 0.661925 -10.544829 -2.781727 >> 16 6 0 -0.333636 -6.996384 4.485062 >> 17 1 0 0.080800 -7.466785 5.369418 >> 18 6 0 -0.189034 -10.112222 -3.699422 >> 19 1 0 -0.168425 -10.638236 -4.653310 >> 20 6 0 -1.148315 -5.860101 4.543926 >> 21 1 0 -1.387070 -5.418657 5.507193 >> 22 6 0 -1.074597 -9.047724 -3.488768 >> 23 1 0 -1.770364 -8.713227 -4.247609 >> 24 8 0 -2.216531 -4.309109 0.586619 >> 25 7 0 1.505597 -10.366536 -0.652117 >> 26 6 0 -1.738390 -5.440182 0.756029 >> 27 1 0 1.477333 -10.023862 0.311920 >> 28 1 0 2.055402 -11.173625 -0.898897 >> 29 29 0 -0.491999 -2.779350 -0.239603 >> 30 7 0 -0.115783 -3.631840 -1.948273 >> 31 8 0 0.836040 -4.258046 0.342764 >> 32 7 0 -0.530089 -1.756430 1.494314 >> 33 8 0 -1.484056 -1.530073 -1.476390 >> 34 8 0 -2.019260 -1.238047 -3.657095 >> 35 6 0 -0.659832 -3.095694 -3.037997 >> 36 6 0 0.642823 -4.727760 -1.959629 >> 37 6 0 -1.475288 -1.844747 -2.745504 >> 38 6 0 -1.264032 -0.638005 1.767810 >> 39 6 0 0.208196 -2.274181 2.500209 >> 40 1 0 0.786040 -3.156179 2.245120 >> 41 6 0 0.910502 -5.370177 -3.165925 >> 42 1 0 1.525298 -6.262608 -3.172062 >> 43 7 0 -1.308706 -0.048001 2.985762 >> 44 6 0 -0.437765 -3.681791 -4.282224 >> 45 1 0 -0.883959 -3.238199 -5.164899 >> 46 6 0 -0.576452 -0.586963 3.950135 >> 47 1 0 -0.618435 -0.089198 4.916933 >> 48 6 0 0.362740 -4.828019 -4.335260 >> 49 1 0 0.559328 -5.304182 -5.291539 >> 50 6 0 0.220166 -1.722084 3.766097 >> 51 1 0 0.832848 -2.132538 4.557830 >> 52 8 0 1.551459 -6.274989 -0.383944 >> 53 7 0 -1.991977 -0.072177 0.792526 >> 54 6 0 1.074209 -5.143906 -0.562067 >> 55 1 0 -2.001638 -0.441992 -0.160272 >> 56 1 0 -2.554187 0.723441 1.047456 >> 57 29 0 0.491999 2.779350 0.239603 >> 58 7 0 0.115783 3.631840 1.948273 >> 59 8 0 -0.836040 4.258046 -0.342764 >> 60 7 0 0.530089 1.756430 -1.494314 >> 61 8 0 1.484056 1.530073 1.476390 >> 62 8 0 2.019260 1.238047 3.657095 >> 63 6 0 0.659832 3.095694 3.037997 >> 64 6 0 -0.642823 4.727760 1.959629 >> 65 6 0 1.475288 1.844747 2.745504 >> 66 6 0 1.264032 0.638005 -1.767810 >> 67 6 0 -0.208196 2.274181 -2.500209 >> 68 1 0 -0.786040 3.156179 -2.245120 >> 69 6 0 -0.910502 5.370177 3.165925 >> 70 1 0 -1.525298 6.262608 3.172062 >> 71 7 0 1.308706 0.048001 -2.985762 >> 72 6 0 0.437765 3.681791 4.282224 >> 73 1 0 0.883959 3.238199 5.164899 >> 74 6 0 0.576452 0.586963 -3.950135 >> 75 1 0 0.618435 0.089198 -4.916933 >> 76 6 0 -0.362740 4.828019 4.335260 >> 77 1 0 -0.559328 5.304182 5.291539 >> 78 6 0 -0.220166 1.722084 -3.766097 >> 79 1 0 -0.832848 2.132538 -4.557830 >> 80 8 0 -1.551459 6.274989 0.383944 >> 81 7 0 1.991977 0.072177 -0.792526 >> 82 6 0 -1.074209 5.143906 0.562067 >> 83 1 0 2.001638 0.441992 0.160272 >> 84 1 0 2.554187 -0.723441 -1.047456 >> 85 29 0 0.140050 7.777006 -0.423665 >> 86 7 0 0.565894 6.968318 -2.140875 >> 87 8 0 1.473997 6.308574 0.160313 >> 88 7 0 0.150548 8.847766 1.291025 >> 89 8 0 -0.829844 9.044397 -1.644334 >> 90 8 0 -1.324968 9.388791 -3.826770 >> 91 6 0 0.055562 7.536440 -3.231132 >> 92 6 0 1.341158 5.884019 -2.156983 >> 93 6 0 -0.787161 8.768489 -2.924573 >> 94 6 0 -0.658173 9.912316 1.582804 >> 95 6 0 1.006563 8.437101 2.248964 >> 96 1 0 1.629410 7.589025 1.981785 >> 97 6 0 1.658779 5.284035 -3.373209 >> 98 1 0 2.284290 4.399208 -3.387794 >> 99 7 0 -0.661925 10.544829 2.781727 >> 100 6 0 0.333636 6.996384 -4.485062 >> 101 1 0 -0.080800 7.466785 -5.369418 >> 102 6 0 0.189034 10.112222 3.699422 >> 103 1 0 0.168425 10.638236 4.653310 >> 104 6 0 1.148315 5.860101 -4.543926 >> 105 1 0 1.387070 5.418657 -5.507193 >> 106 6 0 1.074597 9.047724 3.488768 >> 107 1 0 1.770364 8.713227 4.247609 >> 108 8 0 2.216531 4.309109 -0.586619 >> 109 7 0 -1.505597 10.366536 0.652117 >> 110 6 0 1.738390 5.440182 -0.756029 >> 111 1 0 -1.477333 10.023862 -0.311920 >> 112 1 0 -2.055402 11.173625 0.898897 >> --------------------------------------------------------------------- >> Rotational constants (GHZ): 0.0558683 0.0101192 0.0090036 >> Leave Link 202 at Sat Dec 08 15:44:21 2012, MaxMem= 196608000 cpu: 0.0 >> (Enter e:\G09W\l301.exe) >> Basis read from chk: 3Cu-pydc1.chk (5D, 7F) >> Pseudo-potential data read from chk file. >> Integral buffers will be 262144 words long. >> Raffenetti 2 integral format. >> Two-electron integral symmetry is turned off. >> 1312 basis functions, 2560 primitive gaussians, 1396 cartesian basis functions >> 308 alpha electrons 304 beta electrons >> nuclear repulsion energy 16254.4863258886 Hartrees. >> IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 >> ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 >> IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 >> NAtoms= 112 NActive= 112 NUniq= 112 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T >> No density basis found on file 20724. >> Leave Link 301 at Sat Dec 08 15:44:21 2012, MaxMem= 196608000 cpu: 0.0 >> (Enter e:\G09W\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. >> 1 Symmetry operations used in ECPInt. >> ECPInt: NShTT= 93528 NPrTT= 568104 LenC2= 48594 LenP2D= 143234. >> LDataN: DoStor=T MaxTD1= 4 Len= 56 >> NBasis= 1312 RedAO= T NBF= 1312 >> NBsUse= 1312 1.00D-06 NBFU= 1312 >> Precomputing XC quadrature grid using >> IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. >> NRdTot= 7444 NPtTot= 969340 NUsed= 1003970 NTot= 1003986 >> NSgBfM= 1012 1012 1012 1012 1012 NAtAll= 112 110. >> Leave Link 302 at Sat Dec 08 15:44:47 2012, MaxMem= 196608000 cpu: 26.0 >> (Enter e:\G09W\l303.exe) >> DipDrv: MaxL=1. >> Leave Link 303 at Sat Dec 08 15:44:49 2012, MaxMem= 196608000 cpu: 1.0 >> (Enter e:\G09W\l401.exe) >> Harris functional with IExCor= 402 diagonalized for initial guess. >> ExpMin= 2.40D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 >> HarFok: IExCor= 402 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= 2001 >> 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. >> Harris En= -4562.60128741327 >> Initial guess = 0.0000 = 0.0000 = 2.0000 = 6.0000 S= 2.0000 >> Leave Link 401 at Sat Dec 08 15:46:08 2012, MaxMem= 196608000 cpu: 79.0 >> (Enter e:\G09W\l502.exe) >> UHF open shell SCF: >> Requested convergence on RMS density matrix=1.00D-08 within 400 cycles. >> Requested convergence on MAX density matrix=1.00D-06. >> Requested convergence on energy=1.00D-06. >> No special actions if energy rises. >> Using DIIS extrapolation, IDIIS= 1040. >> Two-electron integral symmetry not used. >> 1003062 words used for storage of precomputed grid. >> IEnd= 7028788 IEndB= 7028788 NGot= 196608000 MDV= 191690225 >> LenX= 191690225 LenY= 189740013 >> Fock matrices will be formed incrementally for 20 cycles. >> >> Cycle 1 Pass 1 IDiag 1: >> FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 >> NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T >> Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 1 >> NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 >> I1Cent= 0 NGrid= 0. >> Symmetry not used in FoFCou. >> FMM levels: 10 Number of levels for PrismC: 9 >> E= -4485.95213892377 >> DIIS: error= 2.30D-01 at cycle 1 NSaved= 1. >> NSaved= 1 IEnMin= 1 EnMin= -4485.95213892377 IErMin= 1 ErrMin= 2.30D-01 >> ErrMax= 2.30D-01 EMaxC= 1.00D-01 BMatC= 2.83D+02 BMatP= 2.83D+02 >> 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= -0.509 Goal= None Shift= 0.000 >> Gap= 1.646 Goal= None Shift= 0.000 >> GapD= -0.509 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. >> Damping current iteration by 1.25D-01 >> RMSDP=5.36D-02 MaxDP=6.42D+00 OVMax= 9.80D-01 >> >> Cycle 2 Pass 1 IDiag 1: >> RMSU= 4.79D-03 CP: 1.00D+00 >> E= -4508.91286138939 Delta-E= -22.960722465628 Rises=F Damp=T >> DIIS: error= 1.47D-01 at cycle 2 NSaved= 2. >> NSaved= 2 IEnMin= 2 EnMin= -4508.91286138939 IErMin= 2 ErrMin= 1.47D-01 >> ErrMax= 1.47D-01 EMaxC= 1.00D-01 BMatC= 1.13D+02 BMatP= 2.83D+02 >> IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 >> Coeff-Com: -0.123D+01 0.223D+01 >> Coeff-En: 0.000D+00 0.100D+01 >> Coeff: 0.000D+00 0.100D+01 >> Gap= 0.102 Goal= None Shift= 0.000 >> Gap= 0.031 Goal= None Shift= 0.000 >> RMSDP=1.84D-02 MaxDP=1.66D+00 DE=-2.30D+01 OVMax= 8.53D-01 >> >> Cycle 3 Pass 1 IDiag 1: >> RMSU= 9.11D-03 CP: 9.23D-01 3.00D+00 >> E= -4471.08343178503 Delta-E= 37.829429604368 Rises=F Damp=F >> DIIS: error= 1.12D-01 at cycle 3 NSaved= 3. >> NSaved= 3 IEnMin= 2 EnMin= -4508.91286138939 IErMin= 3 ErrMin= 1.12D-01 >> ErrMax= 1.12D-01 EMaxC= 1.00D-01 BMatC= 2.73D+02 BMatP= 1.13D+02 >> IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 >> EnCoef did 100 forward-backward iterations >> Coeff-En: 0.516D+00 0.203D-01 0.464D+00 >> Coeff: 0.516D+00 0.203D-01 0.464D+00 >> Gap= 0.076 Goal= None Shift= 0.000 >> Gap= -0.157 Goal= None Shift= 0.000 >> RMSDP=2.26D-02 MaxDP=2.34D+00 DE= 3.78D+01 OVMax= 9.63D-01 >> >> Cycle 4 Pass 1 IDiag 1: >> RMSU= 6.18D-03 CP: 9.32D-01 3.69D-01 1.12D-01 >> E= -4425.78106078556 Delta-E= 45.302370999470 Rises=F Damp=F >> DIIS: error= 1.56D-01 at cycle 4 NSaved= 4. >> NSaved= 4 IEnMin= 2 EnMin= -4508.91286138939 IErMin= 3 ErrMin= 1.12D-01 >> ErrMax= 1.56D-01 EMaxC= 1.00D-01 BMatC= 2.25D+02 BMatP= 1.13D+02 >> IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 >> EnCoef did 100 forward-backward iterations >> Coeff-En: 0.459D+00 0.112D-01 0.383D+00 0.147D+00 >> Coeff: 0.459D+00 0.112D-01 0.383D+00 0.147D+00 >> Gap= 0.076 Goal= None Shift= 0.000 >> Gap= -0.571 Goal= None Shift= 0.000 >> RMSDP=9.49D-03 MaxDP=2.60D+00 DE= 4.53D+01 OVMax= 9.97D-01 >> >> Cycle 5 Pass 1 IDiag 1: >> RMSU= 4.53D-03 CP: 9.21D-01 1.29D-01 1.15D-01 1.11D-01 >> E= -4525.01992239216 Delta-E= -99.238861606606 Rises=F Damp=F >> DIIS: error= 7.88D-02 at cycle 5 NSaved= 5. >> NSaved= 5 IEnMin= 5 EnMin= -4525.01992239216 IErMin= 5 ErrMin= 7.88D-02 >> ErrMax= 7.88D-02 EMaxC= 1.00D-01 BMatC= 7.16D+01 BMatP= 1.13D+02 >> IDIUse=3 WtCom= 2.12D-01 WtEn= 7.88D-01 >> EnCoef did 100 forward-backward iterations >> Coeff-Com: -0.542D+00 0.108D+01 0.533D-01 0.722D-01 0.335D+00 >> Coeff-En: 0.272D+00 0.929D-02 0.632D-01 0.178D+00 0.478D+00 >> Coeff: 0.995D-01 0.236D+00 0.611D-01 0.156D+00 0.447D+00 >> Gap= -1.054 Goal= None Shift= 0.000 >> Gap= 0.557 Goal= None Shift= 0.000 >> RMSDP=1.97D-02 MaxDP=4.49D+00 DE=-9.92D+01 OVMax= 9.39D-01 >> >> Cycle 6 Pass 1 IDiag 1: >> RMSU= 1.36D-02 CP: 9.26D-01 5.34D-01 8.80D-02 1.77D-01 1.78D-01 >> E= -4375.87802635544 Delta-E= 149.141896036719 Rises=F Damp=F >> DIIS: error= 2.08D-01 at cycle 6 NSaved= 6. >> NSaved= 6 IEnMin= 5 EnMin= -4525.01992239216 IErMin= 5 ErrMin= 7.88D-02 >> ErrMax= 2.08D-01 EMaxC= 1.00D-01 BMatC= 4.13D+02 BMatP= 7.16D+01 >> IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 >> EnCoef did 100 forward-backward iterations >> Coeff-En: 0.200D+00 0.118D-01 0.000D+00 0.146D+00 0.529D+00 0.113D+00 >> Coeff: 0.200D+00 0.118D-01 0.000D+00 0.146D+00 0.529D+00 0.113D+00 >> Gap= 0.045 Goal= None Shift= 0.000 >> Gap= 0.161 Goal= None Shift= 0.000 >> RMSDP=1.87D-02 MaxDP=4.24D+00 DE= 1.49D+02 OVMax= 8.41D-01 >> >> Cycle 7 Pass 1 IDiag 1: >> RMSU= 3.52D-03 CP: 9.17D-01 1.61D-01 8.56D-02 1.27D-01 3.09D-01 >> CP: 5.48D-02 >> E= -4538.78851816897 Delta-E= -162.910491813531 Rises=F Damp=F >> DIIS: error= 8.78D-02 at cycle 7 NSaved= 7. >> NSaved= 7 IEnMin= 7 EnMin= -4538.78851816897 IErMin= 5 ErrMin= 7.88D-02 >> ErrMax= 8.78D-02 EMaxC= 1.00D-01 BMatC= 5.14D+01 BMatP= 7.16D+01 >> IDIUse=3 WtCom= 2.12D-01 WtEn= 7.88D-01 >> EnCoef did 100 forward-backward iterations >> Coeff-Com: -0.247D+00 0.580D+00 0.458D-02 0.270D-01 0.313D+00 0.381D-01 >> Coeff-Com: 0.285D+00 >> Coeff-En: 0.155D+00 0.584D-02 0.000D+00 0.000D+00 0.347D+00 0.000D+00 >> Coeff-En: 0.492D+00 >> Coeff: 0.697D-01 0.127D+00 0.968D-03 0.571D-02 0.340D+00 0.807D-02 >> Coeff: 0.448D+00 >> Gap= -0.123 Goal= None Shift= 0.000 >> Gap= -0.325 Goal= None Shift= 0.000 >> RMSDP=5.16D-03 MaxDP=7.08D-01 DE=-1.63D+02 OVMax= 9.52D-01 >> >> Cycle 8 Pass 1 IDiag 1: >> RMSU= 2.61D-03 CP: 9.28D-01 4.31D-02 6.17D-02 1.43D-01 2.40D-01 >> CP: 2.93D-02 2.05D-01 >> E= -4516.13578665970 Delta-E= 22.652731509272 Rises=F Damp=F >> DIIS: error= 7.28D-02 at cycle 8 NSaved= 8. >> NSaved= 8 IEnMin= 7 EnMin= -4538.78851816897 IErMin= 8 ErrMin= 7.28D-02 >> ErrMax= 7.28D-02 EMaxC= 1.00D-01 BMatC= 9.23D+01 BMatP= 5.14D+01 >> IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 >> EnCoef did 100 forward-backward iterations >> Coeff-En: 0.124D+00 0.511D-02 0.000D+00 0.000D+00 0.329D+00 0.000D+00 >> Coeff-En: 0.422D+00 0.120D+00 >> Coeff: 0.124D+00 0.511D-02 0.000D+00 0.000D+00 0.329D+00 0.000D+00 >> Coeff: 0.422D+00 0.120D+00 >> Gap= 0.027 Goal= None Shift= 0.000 >> Gap= -0.020 Goal= None Shift= 0.000 >> RMSDP=3.56D-03 MaxDP=3.63D-01 DE= 2.27D+01 OVMax= 8.53D-01 >> >> Cycle 9 Pass 1 IDiag 1: >> RMSU= 1.63D-03 CP: 9.28D-01 3.54D-02 6.08D-02 9.64D-02 3.08D-01 >> CP: 1.71D-02 3.67D-01 2.73D-01 >> E= -4559.76727899842 Delta-E= -43.631492338722 Rises=F Damp=F >> DIIS: error= 2.85D-02 at cycle 9 NSaved= 9. >> NSaved= 9 IEnMin= 9 EnMin= -4559.76727899842 IErMin= 9 ErrMin= 2.85D-02 >> ErrMax= 2.85D-02 EMaxC= 1.00D-01 BMatC= 3.84D+00 BMatP= 5.14D+01 >> IDIUse=3 WtCom= 7.15D-01 WtEn= 2.85D-01 >> Coeff-Com: -0.116D+00 0.202D+00-0.404D-02 0.740D-02 0.904D-01-0.561D-03 >> Coeff-Com: 0.106D+00 0.337D-01 0.682D+00 >> Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 >> Coeff-En: 0.000D+00 0.000D+00 0.100D+01 >> Coeff: -0.833D-01 0.144D+00-0.289D-02 0.529D-02 0.646D-01-0.401D-03 >> Coeff: 0.755D-01 0.241D-01 0.773D+00 >> Gap= 0.205 Goal= None Shift= 0.000 >> Gap= 0.099 Goal= None Shift= 0.000 >> RMSDP=1.84D-03 MaxDP=3.31D-01 DE=-4.36D+01 OVMax= 9.08D-01 >> >> Cycle 10 Pass 1 IDiag 1: >> RMSU= 1.17D-03 CP: 9.24D-01 4.58D-02 6.82D-02 1.12D-01 3.39D-01 >> CP: 1.85D-02 3.98D-01 2.22D-01 7.76D-01 >> E= -4557.08379571990 Delta-E= 2.683483278528 Rises=F Damp=F >> DIIS: error= 4.56D-02 at cycle 10 NSaved= 10. >> NSaved=10 IEnMin= 9 EnMin= -4559.76727899842 IErMin= 9 ErrMin= 2.85D-02 >> ErrMax= 4.56D-02 EMaxC= 1.00D-01 BMatC= 1.29D+01 BMatP= 3.84D+00 >> IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 >> Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 >> Coeff-En: 0.000D+00 0.000D+00 0.741D+00 0.259D+00 >> Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 >> Coeff: 0.000D+00 0.000D+00 0.741D+00 0.259D+00 >> Gap= 0.182 Goal= None Shift= 0.000 >> Gap= -0.045 Goal= None Shift= 0.000 >> RMSDP=1.43D-03 MaxDP=3.41D-01 DE= 2.68D+00 OVMax= 9.25D-01 >> >> Cycle 11 Pass 1 IDiag 1: >> RMSU= 4.93D-04 CP: 9.28D-01 4.28D-02 6.02D-02 1.06D-01 3.11D-01 >> CP: 1.74D-02 3.76D-01 2.16D-01 9.21D-01 3.94D-01 >> E= -4560.13739623936 Delta-E= -3.053600519466 Rises=F Damp=F >> DIIS: error= 1.38D-02 at cycle 11 NSaved= 11. >> NSaved=11 IEnMin=11 EnMin= -4560.13739623936 IErMin=11 ErrMin= 1.38D-02 >> ErrMax= 1.38D-02 EMaxC= 1.00D-01 BMatC= 2.44D+00 BMatP= 3.84D+00 >> IDIUse=3 WtCom= 8.62D-01 WtEn= 1.38D-01 >> Coeff-Com: 0.152D-01-0.271D-01-0.410D-05 0.695D-03 0.488D-02 0.142D-02 >> Coeff-Com: 0.104D-01-0.372D-02 0.482D+00 0.175D+00 0.341D+00 >> Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 >> Coeff-En: 0.000D+00 0.000D+00 0.382D+00 0.000D+00 0.618D+00 >> Coeff: 0.132D-01-0.233D-01-0.353D-05 0.600D-03 0.421D-02 0.122D-02 >> Coeff: 0.894D-02-0.321D-02 0.468D+00 0.151D+00 0.379D+00 >> Gap= 0.160 Goal= None Shift= 0.000 >> Gap= 0.141 Goal= None Shift= 0.000 >> RMSDP=6.97D-04 MaxDP=1.06D-01 DE=-3.05D+00 OVMax= 1.89D-01 >> >> Cycle 12 Pass 1 IDiag 1: >> RMSU= 2.19D-04 CP: 9.28D-01 3.43D-02 6.08D-02 9.87D-02 3.07D-01 >> CP: 1.68D-02 3.61D-01 2.44D-01 9.73D-01 2.81D-01 >> CP: 4.14D-01 >> E= -4560.58021841842 Delta-E= -0.442822179062 Rises=F Damp=F >> DIIS: error= 6.17D-03 at cycle 12 NSaved= 12. >> NSaved=12 IEnMin=12 EnMin= -4560.58021841842 IErMin=12 ErrMin= 6.17D-03 >> ErrMax= 6.17D-03 EMaxC= 1.00D-01 BMatC= 4.85D-01 BMatP= 2.44D+00 >> IDIUse=3 WtCom= 9.38D-01 WtEn= 6.17D-02 >> Coeff-Com: 0.296D-02-0.146D-01 0.187D-02 0.335D-02 0.122D-01 0.146D-02 >> Coeff-Com: 0.113D-01 0.300D-02 0.198D+00 0.696D-01 0.252D+00 0.459D+00 >> Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 >> Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.159D+00 0.841D+00 >> Coeff: 0.278D-02-0.137D-01 0.176D-02 0.314D-02 0.114D-01 0.137D-02 >> Coeff: 0.106D-01 0.281D-02 0.186D+00 0.653D-01 0.246D+00 0.482D+00 >> Gap= 0.180 Goal= None Shift= 0.000 >> Gap= 0.127 Goal= None Shift= 0.000 >> RMSDP=2.52D-04 MaxDP=4.00D-02 DE=-4.43D-01 OVMax= 5.54D-02 >> >> Cycle 13 Pass 1 IDiag 1: >> RMSU= 1.16D-04 CP: 9.28D-01 3.70D-02 6.17D-02 1.01D-01 3.08D-01 >> CP: 1.72D-02 3.67D-01 2.41D-01 9.68D-01 2.72D-01 >> CP: 4.95D-01 6.06D-01 >> E= -4560.63860913737 Delta-E= -0.058390718947 Rises=F Damp=F >> DIIS: error= 3.79D-03 at cycle 13 NSaved= 13. >> NSaved=13 IEnMin=13 EnMin= -4560.63860913737 IErMin=13 ErrMin= 3.79D-03 >> ErrMax= 3.79D-03 EMaxC= 1.00D-01 BMatC= 2.00D-01 BMatP= 4.85D-01 >> IDIUse=3 WtCom= 9.62D-01 WtEn= 3.79D-02 >> Coeff-Com: -0.489D-02-0.263D-02 0.233D-02 0.436D-02 0.120D-01 0.350D-03 >> Coeff-Com: 0.649D-02 0.480D-02 0.226D-01 0.468D-01 0.785D-01 0.294D+00 >> Coeff-Com: 0.535D+00 >> Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 >> Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.110D+00 >> Coeff-En: 0.890D+00 >> Coeff: -0.470D-02-0.253D-02 0.224D-02 0.420D-02 0.115D-01 0.337D-03 >> Coeff: 0.624D-02 0.462D-02 0.217D-01 0.450D-01 0.755D-01 0.287D+00 >> Coeff: 0.549D+00 >> Gap= 0.164 Goal= None Shift= 0.000 >> Gap= 0.124 Goal= None Shift= 0.000 >> RMSDP=1.19D-04 MaxDP=2.10D-02 DE=-5.84D-02 OVMax= 2.18D-02 >> >> Cycle 14 Pass 1 IDiag 1: >> RMSU= 6.22D-05 CP: 9.27D-01 3.89D-02 6.32D-02 1.02D-01 3.11D-01 >> CP: 1.72D-02 3.70D-01 2.40D-01 9.64D-01 2.73D-01 >> CP: 4.98D-01 7.18D-01 6.90D-01 >> E= -4560.66131370962 Delta-E= -0.022704572253 Rises=F Damp=F >> DIIS: error= 2.59D-03 at cycle 14 NSaved= 14. >> NSaved=14 IEnMin=14 EnMin= -4560.66131370962 IErMin=14 ErrMin= 2.59D-03 >> ErrMax= 2.59D-03 EMaxC= 1.00D-01 BMatC= 7.53D-02 BMatP= 2.00D-01 >> IDIUse=3 WtCom= 9.74D-01 WtEn= 2.59D-02 >> Coeff-Com: 0.903D-03-0.586D-02 0.145D-02 0.207D-02 0.336D-02-0.456D-03 >> Coeff-Com: -0.631D-03 0.274D-02-0.686D-01 0.376D-01-0.421D-01-0.114D+00 >> Coeff-Com: 0.226D+00 0.958D+00 >> Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 >> Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 >> Coeff-En: 0.000D+00 0.100D+01 >> Coeff: 0.879D-03-0.571D-02 0.141D-02 0.202D-02 0.327D-02-0.444D-03 >> Coeff: -0.615D-03 0.267D-02-0.668D-01 0.366D-01-0.410D-01-0.111D+00 >> Coeff: 0.220D+00 0.959D+00 >> Gap= 0.162 Goal= None Shift= 0.000 >> Gap= 0.121 Goal= None Shift= 0.000 >> RMSDP=9.95D-05 MaxDP=1.20D-02 DE=-2.27D-02 OVMax= 1.51D-02 >> >> Cycle 15 Pass 1 IDiag 1: >> RMSU= 5.39D-05 CP: 9.27D-01 4.08D-02 6.45D-02 1.03D-01 3.12D-01 >> CP: 1.73D-02 3.71D-01 2.40D-01 9.59D-01 2.91D-01 >> CP: 5.27D-01 6.91D-01 8.59D-01 9.62D-01 >> E= -4560.67154071616 Delta-E= -0.010227006540 Rises=F Damp=F >> DIIS: error= 1.65D-03 at cycle 15 NSaved= 15. >> NSaved=15 IEnMin=15 EnMin= -4560.67154071616 IErMin=15 ErrMin= 1.65D-03 >> ErrMax= 1.65D-03 EMaxC= 1.00D-01 BMatC= 2.65D-02 BMatP= 7.53D-02 >> IDIUse=3 WtCom= 9.84D-01 WtEn= 1.65D-02 >> Coeff-Com: 0.569D-03-0.147D-02 0.169D-03 0.114D-03-0.435D-03 0.326D-04 >> Coeff-Com: -0.551D-03 0.536D-03-0.552D-01 0.211D-01-0.480D-01-0.169D+00 >> Coeff-Com: -0.909D-01 0.716D+00 0.627D+00 >> Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 >> Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 >> Coeff-En: 0.000D+00 0.000D+00 0.100D+01 >> Coeff: 0.560D-03-0.145D-02 0.166D-03 0.112D-03-0.427D-03 0.321D-04 >> Coeff: -0.542D-03 0.527D-03-0.543D-01 0.208D-01-0.472D-01-0.166D+00 >> Coeff: -0.894D-01 0.704D+00 0.633D+00 >> Gap= 0.161 Goal= None Shift= 0.000 >> Gap= 0.115 Goal= None Shift= 0.000 >> RMSDP=6.36D-05 MaxDP=1.25D-02 DE=-1.02D-02 OVMax= 1.24D-02 >> >> Cycle 16 Pass 1 IDiag 1: >> RMSU= 2.49D-05 CP: 9.27D-01 4.18D-02 6.53D-02 1.04D-01 3.13D-01 >> CP: 1.74D-02 3.72D-01 2.40D-01 9.57D-01 3.01D-01 >> CP: 5.36D-01 6.98D-01 8.73D-01 1.31D+00 7.29D-01 >> E= -4560.67640981302 Delta-E= -0.004869096854 Rises=F Damp=F >> DIIS: error= 6.66D-04 at cycle 16 NSaved= 16. >> NSaved=16 IEnMin=16 EnMin= -4560.67640981302 IErMin=16 ErrMin= 6.66D-04 >> ErrMax= 6.66D-04 EMaxC= 1.00D-01 BMatC= 3.30D-03 BMatP= 2.65D-02 >> IDIUse=3 WtCom= 9.93D-01 WtEn= 6.66D-03 >> Coeff-Com: 0.615D-03-0.996D-03-0.762D-04-0.610D-04-0.613D-03 0.894D-04 >> Coeff-Com: 0.760D-03-0.298D-03-0.241D-01 0.789D-02-0.124D-01-0.377D-01 >> Coeff-Com: -0.471D-01 0.238D+00 0.323D+00 0.553D+00 >> Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 >> Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 >> Coeff-En: 0.000D+00 0.000D+00 0.574D-02 0.994D+00 >> Coeff: 0.611D-03-0.990D-03-0.757D-04-0.606D-04-0.609D-03 0.888D-04 >> Coeff: 0.755D-03-0.296D-03-0.239D-01 0.783D-02-0.123D-01-0.375D-01 >> Coeff: -0.468D-01 0.236D+00 0.321D+00 0.556D+00 >> Gap= 0.161 Goal= None Shift= 0.000 >> Gap= 0.115 Goal= None Shift= 0.000 >> RMSDP=2.43D-05 MaxDP=3.25D-03 DE=-4.87D-03 OVMax= 5.81D-03 >> >> Cycle 17 Pass 1 IDiag 1: >> RMSU= 1.31D-05 CP: 9.27D-01 4.15D-02 6.51D-02 1.04D-01 3.13D-01 >> CP: 1.74D-02 3.72D-01 2.39D-01 9.57D-01 3.02D-01 >> CP: 5.34D-01 7.01D-01 8.48D-01 1.26D+00 7.70D-01 >> CP: 7.48D-01 >> E= -4560.67694384790 Delta-E= -0.000534034887 Rises=F Damp=F >> DIIS: error= 2.42D-04 at cycle 17 NSaved= 17. >> NSaved=17 IEnMin=17 EnMin= -4560.67694384790 IErMin=17 ErrMin= 2.42D-04 >> ErrMax= 2.42D-04 EMaxC= 1.00D-01 BMatC= 9.29D-04 BMatP= 3.30D-03 >> IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03 >> Coeff-Com: -0.162D-03 0.194D-03-0.737D-04 0.418D-04-0.473D-03 0.407D-04 >> Coeff-Com: 0.616D-03-0.320D-03-0.975D-02 0.217D-02 0.215D-03 0.169D-01 >> Coeff-Com: 0.995D-02 0.305D-01 0.748D-01 0.351D+00 0.524D+00 >> Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 >> Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 >> Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.934D-01 0.907D+00 >> Coeff: -0.161D-03 0.193D-03-0.735D-04 0.417D-04-0.472D-03 0.406D-04 >> Coeff: 0.614D-03-0.319D-03-0.973D-02 0.217D-02 0.214D-03 0.168D-01 >> Coeff: 0.993D-02 0.305D-01 0.746D-01 0.351D+00 0.525D+00 >> Gap= 0.161 Goal= None Shift= 0.000 >> Gap= 0.114 Goal= None Shift= 0.000 >> RMSDP=1.23D-05 MaxDP=1.30D-03 DE=-5.34D-04 OVMax= 1.83D-03 >> >> Cycle 18 Pass 1 IDiag 1: >> RMSU= 7.10D-06 CP: 9.27D-01 4.13D-02 6.50D-02 1.04D-01 3.13D-01 >> CP: 1.74D-02 3.72D-01 2.39D-01 9.57D-01 3.03D-01 >> CP: 5.33D-01 7.06D-01 8.39D-01 1.23D+00 7.46D-01 >> CP: 8.47D-01 8.33D-01 >> E= -4560.67711993960 Delta-E= -0.000176091693 Rises=F Damp=F >> DIIS: error= 9.96D-05 at cycle 18 NSaved= 18. >> NSaved=18 IEnMin=18 EnMin= -4560.67711993960 IErMin=18 ErrMin= 9.96D-05 >> ErrMax= 9.96D-05 EMaxC= 1.00D-01 BMatC= 1.85D-04 BMatP= 9.29D-04 >> IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 >> Coeff-Com: -0.420D-03 0.636D-03-0.229D-04 0.362D-04-0.427D-03-0.284D-04 >> Coeff-Com: 0.279D-03-0.137D-03-0.218D-02 0.822D-03 0.314D-02 0.174D-01 >> Coeff-Com: 0.220D-01-0.138D-01-0.118D-01 0.827D-01 0.260D+00 0.642D+00 >> Coeff: -0.420D-03 0.636D-03-0.229D-04 0.362D-04-0.427D-03-0.284D-04 >> Coeff: 0.279D-03-0.137D-03-0.218D-02 0.822D-03 0.314D-02 0.174D-01 >> Coeff: 0.220D-01-0.138D-01-0.118D-01 0.827D-01 0.260D+00 0.642D+00 >> Gap= 0.161 Goal= None Shift= 0.000 >> Gap= 0.114 Goal= None Shift= 0.000 >> RMSDP=5.50D-06 MaxDP=5.29D-04 DE=-1.76D-04 OVMax= 9.64D-04 >> >> Cycle 19 Pass 1 IDiag 1: >> RMSU= 2.76D-06 CP: 9.27D-01 4.13D-02 6.50D-02 1.04D-01 3.13D-01 >> CP: 1.74D-02 3.72D-01 2.39D-01 9.57D-01 3.04D-01 >> CP: 5.33D-01 7.04D-01 8.35D-01 1.21D+00 7.38D-01 >> CP: 8.70D-01 9.44D-01 8.43D-01 >> E= -4560.67714625246 Delta-E= -0.000026312860 Rises=F Damp=F >> DIIS: error= 7.78D-05 at cycle 19 NSaved= 19. >> NSaved=19 IEnMin=19 EnMin= -4560.67714625246 IErMin=19 ErrMin= 7.78D-05 >> ErrMax= 7.78D-05 EMaxC= 1.00D-01 BMatC= 8.06D-05 BMatP= 1.85D-04 >> IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 >> Coeff-Com: -0.337D-03 0.527D-03-0.746D-05 0.378D-04-0.273D-03-0.223D-04 >> Coeff-Com: 0.127D-03-0.455D-04-0.520D-03 0.136D-03 0.208D-02 0.686D-02 >> Coeff-Com: 0.147D-01-0.457D-02-0.151D-01-0.357D-01 0.829D-02 0.396D+00 >> Coeff-Com: 0.628D+00 >> Coeff: -0.337D-03 0.527D-03-0.746D-05 0.378D-04-0.273D-03-0.223D-04 >> Coeff: 0.127D-03-0.455D-04-0.520D-03 0.136D-03 0.208D-02 0.686D-02 >> Coeff: 0.147D-01-0.457D-02-0.151D-01-0.357D-01 0.829D-02 0.396D+00 >> Coeff: 0.628D+00 >> Gap= 0.161 Goal= None Shift= 0.000 >> Gap= 0.114 Goal= None Shift= 0.000 >> RMSDP=2.92D-06 MaxDP=3.09D-04 DE=-2.63D-05 OVMax= 5.09D-04 >> >> Cycle 20 Pass 1 IDiag 1: >> Restarting incremental Fock formation. >> E= -4560.67715931421 Delta-E= -0.000013061752 Rises=F Damp=F >> DIIS: error= 5.68D-05 at cycle 20 NSaved= 20. >> NSaved=20 IEnMin=20 EnMin= -4560.67715931421 IErMin=20 ErrMin= 5.68D-05 >> ErrMax= 5.68D-05 EMaxC= 1.00D-01 BMatC= 2.45D-05 BMatP= 8.06D-05 >> IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 >> Coeff-Com: -0.938D-04 0.142D-03 0.111D-04 0.786D-05-0.104D-03-0.735D-05 >> Coeff-Com: 0.869D-04 0.161D-04-0.609D-03 0.972D-05 0.259D-03-0.193D-02 >> Coeff-Com: 0.443D-02 0.111D-01 0.303D-02-0.507D-01-0.938D-01 0.317D-01 >> Coeff-Com: 0.327D+00 0.770D+00 >> Coeff: -0.938D-04 0.142D-03 0.111D-04 0.786D-05-0.104D-03-0.735D-05 >> Coeff: 0.869D-04 0.161D-04-0.609D-03 0.972D-05 0.259D-03-0.193D-02 >> Coeff: 0.443D-02 0.111D-01 0.303D-02-0.507D-01-0.938D-01 0.317D-01 >> Coeff: 0.327D+00 0.770D+00 >> Gap= 0.161 Goal= None Shift= 0.000 >> Gap= 0.114 Goal= None Shift= 0.000 >> RMSDP=2.23D-06 MaxDP=5.07D-04 DE=-1.31D-05 OVMax= 4.10D-04 >> >> Cycle 21 Pass 1 IDiag 1: >> RMSU= 1.49D-06 CP: 1.00D+00 >> E= -4560.67716417450 Delta-E= -0.000004860285 Rises=F Damp=F >> DIIS: error= 1.97D-05 at cycle 21 NSaved= 20. >> NSaved=20 IEnMin=20 EnMin= -4560.67716417450 IErMin=20 ErrMin= 1.97D-05 >> ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 4.59D-06 BMatP= 2.45D-05 >> IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 >> Coeff-Com: 0.379D-05-0.962D-05 0.113D-04-0.506D-05-0.415D-04 0.695D-04 >> Coeff-Com: 0.166D-04-0.466D-03-0.922D-05-0.307D-03-0.265D-02 0.784D-03 >> Coeff-Com: 0.818D-02 0.473D-02-0.271D-01-0.632D-01-0.431D-01 0.820D-01 >> Coeff-Com: 0.541D+00 0.500D+00 >> Coeff: 0.379D-05-0.962D-05 0.113D-04-0.506D-05-0.415D-04 0.695D-04 >> Coeff: 0.166D-04-0.466D-03-0.922D-05-0.307D-03-0.265D-02 0.784D-03 >> Coeff: 0.818D-02 0.473D-02-0.271D-01-0.632D-01-0.431D-01 0.820D-01 >> Coeff: 0.541D+00 0.500D+00 >> Gap= 0.161 Goal= None Shift= 0.000 >> Gap= 0.114 Goal= None Shift= 0.000 >> RMSDP=1.03D-06 MaxDP=2.63D-04 DE=-4.86D-06 OVMax= 2.71D-04 >> >> Cycle 22 Pass 1 IDiag 1: >> RMSU= 6.04D-07 CP: 1.00D+00 1.08D+00 >> E= -4560.67716533691 Delta-E= -0.000001162411 Rises=F Damp=F >> DIIS: error= 1.04D-05 at cycle 22 NSaved= 20. >> NSaved=20 IEnMin=20 EnMin= -4560.67716533691 IErMin=20 ErrMin= 1.04D-05 >> ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 4.59D-06 >> IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 >> Coeff-Com: 0.256D-05-0.347D-05 0.325D-05-0.129D-04 0.335D-04 0.171D-04 >> Coeff-Com: -0.109D-03 0.440D-06-0.365D-03-0.103D-02-0.722D-04 0.162D-03 >> Coeff-Com: -0.637D-03-0.552D-02-0.124D-01-0.733D-02-0.137D-01 0.106D+00 >> Coeff-Com: 0.228D+00 0.707D+00 >> Coeff: 0.256D-05-0.347D-05 0.325D-05-0.129D-04 0.335D-04 0.171D-04 >> Coeff: -0.109D-03 0.440D-06-0.365D-03-0.103D-02-0.722D-04 0.162D-03 >> Coeff: -0.637D-03-0.552D-02-0.124D-01-0.733D-02-0.137D-01 0.106D+00 >> Coeff: 0.228D+00 0.707D+00 >> Gap= 0.161 Goal= None Shift= 0.000 >> Gap= 0.114 Goal= None Shift= 0.000 >> RMSDP=6.68D-07 MaxDP=2.02D-04 DE=-1.16D-06 OVMax= 1.89D-04 >> >> Cycle 23 Pass 1 IDiag 1: >> RMSU= 3.90D-07 CP: 1.00D+00 1.16D+00 1.17D+00 >> E= -4560.67716579576 Delta-E= -0.000000458851 Rises=F Damp=F >> DIIS: error= 5.64D-06 at cycle 23 NSaved= 20. >> NSaved=20 IEnMin=20 EnMin= -4560.67716579576 IErMin=20 ErrMin= 5.64D-06 >> ErrMax= 5.64D-06 EMaxC= 1.00D-01 BMatC= 4.33D-07 BMatP= 1.52D-06 >> IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 >> Coeff-Com: 0.142D-04-0.193D-04-0.900D-05-0.418D-06 0.569D-05 0.888D-04 >> Coeff-Com: 0.975D-05-0.151D-03-0.157D-03-0.726D-03-0.230D-02-0.163D-02 >> Coeff-Com: 0.375D-02 0.793D-02 0.839D-02-0.313D-01-0.699D-01-0.100D-01 >> Coeff-Com: 0.429D+00 0.667D+00 >> Coeff: 0.142D-04-0.193D-04-0.900D-05-0.418D-06 0.569D-05 0.888D-04 >> Coeff: 0.975D-05-0.151D-03-0.157D-03-0.726D-03-0.230D-02-0.163D-02 >> Coeff: 0.375D-02 0.793D-02 0.839D-02-0.313D-01-0.699D-01-0.100D-01 >> Coeff: 0.429D+00 0.667D+00 >> Gap= 0.161 Goal= None Shift= 0.000 >> Gap= 0.114 Goal= None Shift= 0.000 >> RMSDP=5.16D-07 MaxDP=1.67D-04 DE=-4.59D-07 OVMax= 1.63D-04 >> >> Cycle 24 Pass 1 IDiag 1: >> RMSU= 2.30D-07 CP: 1.00D+00 1.23D+00 1.43D+00 1.36D+00 >> E= -4560.67716601283 Delta-E= -0.000000217078 Rises=F Damp=F >> DIIS: error= 3.40D-06 at cycle 24 NSaved= 20. >> NSaved=20 IEnMin=20 EnMin= -4560.67716601283 IErMin=20 ErrMin= 3.40D-06 >> ErrMax= 3.40D-06 EMaxC= 1.00D-01 BMatC= 9.42D-08 BMatP= 4.33D-07 >> IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 >> Coeff-Com: 0.971D-06 0.215D-05-0.779D-05 0.186D-05 0.847D-04-0.587D-05 >> Coeff-Com: 0.135D-05 0.237D-03-0.319D-03-0.157D-02-0.118D-02 0.294D-02 >> Coeff-Com: 0.722D-02 0.907D-02-0.108D-01-0.671D-01-0.779D-01 0.369D-01 >> Coeff-Com: 0.383D+00 0.719D+00 >> Coeff: 0.971D-06 0.215D-05-0.779D-05 0.186D-05 0.847D-04-0.587D-05 >> Coeff: 0.135D-05 0.237D-03-0.319D-03-0.157D-02-0.118D-02 0.294D-02 >> Coeff: 0.722D-02 0.907D-02-0.108D-01-0.671D-01-0.779D-01 0.369D-01 >> Coeff: 0.383D+00 0.719D+00 >> Gap= 0.161 Goal= None Shift= 0.000 >> Gap= 0.114 Goal= None Shift= 0.000 >> RMSDP=3.65D-07 MaxDP=1.35D-04 DE=-2.17D-07 OVMax= 1.40D-04 >> >> Cycle 25 Pass 1 IDiag 1: >> RMSU= 1.11D-07 CP: 1.00D+00 1.28D+00 1.60D+00 1.74D+00 1.21D+00 >> E= -4560.67716609498 Delta-E= -0.000000082149 Rises=F Damp=F >> DIIS: error= 2.51D-06 at cycle 25 NSaved= 20. >> NSaved=20 IEnMin=20 EnMin= -4560.67716609498 IErMin=20 ErrMin= 2.51D-06 >> ErrMax= 2.51D-06 EMaxC= 1.00D-01 BMatC= 5.30D-08 BMatP= 9.42D-08 >> IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 >> Coeff-Com: 0.537D-05-0.585D-05-0.181D-05 0.439D-04-0.809D-05 0.758D-04 >> Coeff-Com: 0.253D-03 0.661D-05-0.253D-03-0.228D-03 0.137D-02 0.297D-02 >> Coeff-Com: 0.240D-02 0.265D-02-0.269D-01-0.553D-01-0.143D+00 0.395D-01 >> Coeff-Com: 0.567D+00 0.610D+00 >> Coeff: 0.537D-05-0.585D-05-0.181D-05 0.439D-04-0.809D-05 0.758D-04 >> Coeff: 0.253D-03 0.661D-05-0.253D-03-0.228D-03 0.137D-02 0.297D-02 >> Coeff: 0.240D-02 0.265D-02-0.269D-01-0.553D-01-0.143D+00 0.395D-01 >> Coeff: 0.567D+00 0.610D+00 >> Gap= 0.161 Goal= None Shift= 0.000 >> Gap= 0.114 Goal= None Shift= 0.000 >> RMSDP=2.70D-07 MaxDP=1.05D-04 DE=-8.21D-08 OVMax= 1.10D-04 >> >> Cycle 26 Pass 1 IDiag 1: >> RMSU= 8.12D-08 CP: 1.00D+00 1.32D+00 1.72D+00 1.97D+00 1.53D+00 >> CP: 1.12D+00 >> E= -4560.67716614050 Delta-E= -0.000000045515 Rises=F Damp=F >> DIIS: error= 1.70D-06 at cycle 26 NSaved= 20. >> NSaved=20 IEnMin=20 EnMin= -4560.67716614050 IErMin=20 ErrMin= 1.70D-06 >> ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 5.30D-08 >> IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 >> Coeff-Com: 0.513D-05-0.232D-05-0.424D-05-0.453D-05 0.292D-04 0.337D-04 >> Coeff-Com: 0.165D-03 0.454D-03 0.247D-03-0.326D-03-0.105D-02-0.287D-02 >> Coeff-Com: 0.574D-02 0.540D-02 0.723D-03-0.757D-01-0.101D+00 0.319D-01 >> Coeff-Com: 0.303D+00 0.834D+00 >> Coeff: 0.513D-05-0.232D-05-0.424D-05-0.453D-05 0.292D-04 0.337D-04 >> Coeff: 0.165D-03 0.454D-03 0.247D-03-0.326D-03-0.105D-02-0.287D-02 >> Coeff: 0.574D-02 0.540D-02 0.723D-03-0.757D-01-0.101D+00 0.319D-01 >> Coeff: 0.303D+00 0.834D+00 >> Gap= 0.161 Goal= None Shift= 0.000 >> Gap= 0.114 Goal= None Shift= 0.000 >> RMSDP=1.93D-07 MaxDP=7.41D-05 DE=-4.55D-08 OVMax= 8.87D-05 >> >> Cycle 27 Pass 1 IDiag 1: >> RMSU= 5.31D-08 CP: 1.00D+00 1.36D+00 1.79D+00 2.11D+00 1.69D+00 >> CP: 1.52D+00 1.46D+00 >> E= -4560.67716615998 Delta-E= -0.000000019485 Rises=F Damp=F >> DIIS: error= 9.36D-07 at cycle 27 NSaved= 20. >> NSaved=20 IEnMin=20 EnMin= -4560.67716615998 IErMin=20 ErrMin= 9.36D-07 >> ErrMax= 9.36D-07 EMaxC= 1.00D-01 BMatC= 8.18D-09 BMatP= 1.71D-08 >> IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 >> Coeff-Com: -0.153D-05-0.167D-04 0.188D-05 0.370D-05-0.542D-04 0.166D-03 >> Coeff-Com: 0.477D-03 0.319D-03-0.640D-03-0.180D-02-0.352D-02 0.409D-02 >> Coeff-Com: 0.167D-01 0.276D-01-0.826D-02-0.111D+00-0.252D+00-0.521D-01 >> Coeff-Com: 0.658D+00 0.722D+00 >> Coeff: -0.153D-05-0.167D-04 0.188D-05 0.370D-05-0.542D-04 0.166D-03 >> Coeff: 0.477D-03 0.319D-03-0.640D-03-0.180D-02-0.352D-02 0.409D-02 >> Coeff: 0.167D-01 0.276D-01-0.826D-02-0.111D+00-0.252D+00-0.521D-01 >> Coeff: 0.658D+00 0.722D+00 >> Gap= 0.161 Goal= None Shift= 0.000 >> Gap= 0.114 Goal= None Shift= 0.000 >> RMSDP=1.71D-07 MaxDP=6.83D-05 DE=-1.95D-08 OVMax= 7.94D-05 >> >> Cycle 28 Pass 1 IDiag 1: >> RMSU= 3.17D-08 CP: 1.00D+00 1.39D+00 1.86D+00 2.24D+00 1.85D+00 >> CP: 1.87D+00 2.05D+00 1.22D+00 >> E= -4560.67716616885 Delta-E= -0.000000008866 Rises=F Damp=F >> DIIS: error= 3.85D-07 at cycle 28 NSaved= 20. >> NSaved=20 IEnMin=20 EnMin= -4560.67716616885 IErMin=20 ErrMin= 3.85D-07 >> ErrMax= 3.85D-07 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 8.18D-09 >> IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 >> Coeff-Com: -0.767D-05 0.185D-06-0.349D-05-0.217D-04 0.600D-04 0.166D-03 >> Coeff-Com: 0.109D-03-0.267D-03-0.709D-03-0.168D-02 0.792D-03 0.656D-02 >> Coeff-Com: 0.117D-01-0.487D-03-0.408D-01-0.119D+00-0.694D-01 0.188D+00 >> Coeff-Com: 0.354D+00 0.671D+00 >> Coeff: -0.767D-05 0.185D-06-0.349D-05-0.217D-04 0.600D-04 0.166D-03 >> Coeff: 0.109D-03-0.267D-03-0.709D-03-0.168D-02 0.792D-03 0.656D-02 >> Coeff: 0.117D-01-0.487D-03-0.408D-01-0.119D+00-0.694D-01 0.188D+00 >> Coeff: 0.354D+00 0.671D+00 >> Gap= 0.161 Goal= None Shift= 0.000 >> Gap= 0.114 Goal= None Shift= 0.000 >> RMSDP=5.86D-08 MaxDP=2.29D-05 DE=-8.87D-09 OVMax= 2.76D-05 >> >> Cycle 29 Pass 1 IDiag 1: >> RMSU= 1.35D-08 CP: 1.00D+00 1.40D+00 1.88D+00 2.28D+00 1.91D+00 >> CP: 1.97D+00 2.21D+00 1.36D+00 1.03D+00 >> E= -4560.67716616954 Delta-E= -0.000000000691 Rises=F Damp=F >> DIIS: error= 2.08D-07 at cycle 29 NSaved= 20. >> NSaved=20 IEnMin=20 EnMin= -4560.67716616954 IErMin=20 ErrMin= 2.08D-07 >> ErrMax= 2.08D-07 EMaxC= 1.00D-01 BMatC= 3.54D-10 BMatP= 1.24D-09 >> IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 >> Coeff-Com: -0.215D-06-0.561D-05-0.672D-05-0.645D-05-0.138D-04-0.274D-04 >> Coeff-Com: -0.279D-04-0.191D-04-0.218D-03-0.780D-03-0.539D-03-0.421D-04 >> Coeff-Com: 0.339D-02 0.473D-02-0.168D-01-0.280D-01-0.309D-01 0.437D-01 >> Coeff-Com: 0.362D+00 0.663D+00 >> Coeff: -0.215D-06-0.561D-05-0.672D-05-0.645D-05-0.138D-04-0.274D-04 >> Coeff: -0.279D-04-0.191D-04-0.218D-03-0.780D-03-0.539D-03-0.421D-04 >> Coeff: 0.339D-02 0.473D-02-0.168D-01-0.280D-01-0.309D-01 0.437D-01 >> Coeff: 0.362D+00 0.663D+00 >> Gap= 0.161 Goal= None Shift= 0.000 >> Gap= 0.114 Goal= None Shift= 0.000 >> RMSDP=2.25D-08 MaxDP=7.87D-06 DE=-6.91D-10 OVMax= 1.06D-05 >> >> Cycle 30 Pass 1 IDiag 1: >> RMSU= 7.63D-09 CP: 1.00D+00 1.40D+00 1.89D+00 2.29D+00 1.92D+00 >> CP: 2.00D+00 2.26D+00 1.41D+00 1.15D+00 1.07D+00 >> E= -4560.67716617017 Delta-E= -0.000000000633 Rises=F Damp=F >> DIIS: error= 1.24D-07 at cycle 30 NSaved= 20. >> NSaved=20 IEnMin=20 EnMin= -4560.67716617017 IErMin=20 ErrMin= 1.24D-07 >> ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 3.54D-10 >> IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 >> Coeff-Com: -0.397D-05-0.380D-05-0.179D-04-0.338D-04-0.327D-04 0.361D-04 >> Coeff-Com: 0.941D-04 0.262D-03-0.602D-03-0.139D-02-0.253D-02 0.284D-02 >> Coeff-Com: 0.122D-01 0.165D-01 0.300D-02-0.644D-01-0.612D-01 0.131D-01 >> Coeff-Com: 0.353D+00 0.729D+00 >> Coeff: -0.397D-05-0.380D-05-0.179D-04-0.338D-04-0.327D-04 0.361D-04 >> Coeff: 0.941D-04 0.262D-03-0.602D-03-0.139D-02-0.253D-02 0.284D-02 >> Coeff: 0.122D-01 0.165D-01 0.300D-02-0.644D-01-0.612D-01 0.131D-01 >> Coeff: 0.353D+00 0.729D+00 >> Gap= 0.161 Goal= None Shift= 0.000 >> Gap= 0.114 Goal= None Shift= 0.000 >> RMSDP=1.29D-08 MaxDP=3.99D-06 DE=-6.33D-10 OVMax= 6.10D-06 >> >> Cycle 31 Pass 1 IDiag 1: >> RMSU= 4.38D-09 CP: 1.00D+00 1.40D+00 1.89D+00 2.30D+00 1.93D+00 >> CP: 2.02D+00 2.29D+00 1.45D+00 1.21D+00 1.34D+00 >> CP: 1.27D+00 >> E= -4560.67716616995 Delta-E= 0.000000000226 Rises=F Damp=F >> DIIS: error= 7.93D-08 at cycle 31 NSaved= 20. >> NSaved=20 IEnMin=19 EnMin= -4560.67716617017 IErMin=20 ErrMin= 7.93D-08 >> ErrMax= 7.93D-08 EMaxC= 1.00D-01 BMatC= 3.70D-11 BMatP= 1.06D-10 >> IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 >> Coeff-Com: 0.140D-05-0.370D-05-0.170D-04-0.125D-04 0.248D-04 0.467D-04 >> Coeff-Com: 0.295D-03 0.161D-04-0.352D-03-0.120D-02 0.110D-02 0.471D-02 >> Coeff-Com: 0.143D-01 0.116D-01-0.270D-01-0.488D-01-0.134D+00-0.758D-01 >> Coeff-Com: 0.397D+00 0.858D+00 >> Coeff: 0.140D-05-0.370D-05-0.170D-04-0.125D-04 0.248D-04 0.467D-04 >> Coeff: 0.295D-03 0.161D-04-0.352D-03-0.120D-02 0.110D-02 0.471D-02 >> Coeff: 0.143D-01 0.116D-01-0.270D-01-0.488D-01-0.134D+00-0.758D-01 >> Coeff: 0.397D+00 0.858D+00 >> Gap= 0.161 Goal= None Shift= 0.000 >> Gap= 0.114 Goal= None Shift= 0.000 >> RMSDP=1.02D-08 MaxDP=2.66D-06 DE= 2.26D-10 OVMax= 4.80D-06 >> >> Cycle 32 Pass 1 IDiag 1: >> RMSU= 2.25D-09 CP: 1.00D+00 1.41D+00 1.89D+00 2.30D+00 1.93D+00 >> CP: 2.03D+00 2.31D+00 1.48D+00 1.26D+00 1.53D+00 >> CP: 1.75D+00 1.27D+00 >> E= -4560.67716617015 Delta-E= -0.000000000204 Rises=F Damp=F >> DIIS: error= 4.67D-08 at cycle 32 NSaved= 20. >> NSaved=20 IEnMin=18 EnMin= -4560.67716617017 IErMin=20 ErrMin= 4.67D-08 >> ErrMax= 4.67D-08 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 3.70D-11 >> IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 >> Coeff-Com: -0.250D-06-0.543D-05-0.157D-05 0.112D-04 0.164D-04 0.126D-03 >> Coeff-Com: 0.987D-04-0.122D-04-0.114D-03 0.880D-03 0.921D-03 0.453D-02 >> Coeff-Com: 0.442D-02-0.436D-02-0.160D-01-0.764D-01-0.117D+00 0.515D-01 >> Coeff-Com: 0.488D+00 0.663D+00 >> Coeff: -0.250D-06-0.543D-05-0.157D-05 0.112D-04 0.164D-04 0.126D-03 >> Coeff: 0.987D-04-0.122D-04-0.114D-03 0.880D-03 0.921D-03 0.453D-02 >> Coeff: 0.442D-02-0.436D-02-0.160D-01-0.764D-01-0.117D+00 0.515D-01 >> Coeff: 0.488D+00 0.663D+00 >> Gap= 0.161 Goal= None Shift= 0.000 >> Gap= 0.114 Goal= None Shift= 0.000 >> RMSDP=4.52D-09 MaxDP=9.85D-07 DE=-2.04D-10 OVMax= 1.91D-06 >> >> SCF Done: E(UB3LYP) = -4560.67716617 A.U. after 32 cycles >> Convg = 0.4522D-08 -V/T = 2.0711 >> = 0.0000 = 0.0000 = 2.0000 = 6.0109 S= 2.0022 >> = 0.000000000000E+00 >> KE= 4.257874734661D+03 PE=-4.324607602328D+04 EE= 1.817303779656D+04 >> Annihilation of the first spin contaminant: >> S**2 before annihilation 6.0109, after 6.0001 >> DiagDN has N= 1312 LTot= 3970 but NE2= 3 cannot use DSYEVD. >> Leave Link 502 at Sat Dec 08 20:17:10 2012, MaxMem= 196608000 cpu: 16261.0 >> (Enter e:\G09W\l801.exe) >> Range of M.O.s used for correlation: 1 1312 >> NBasis= 1312 NAE= 308 NBE= 304 NFC= 0 NFV= 0 >> NROrb= 1312 NOA= 308 NOB= 304 NVA= 1004 NVB= 1008 >> Leave Link 801 at Sat Dec 08 20:17:10 2012, MaxMem= 196608000 cpu: 0.0 >> (Enter e:\G09W\l1002.exe) >> Minotr: UHF open shell wavefunction. >> Direct CPHF calculation. >> Differentiating once with respect to electric field. >> with respect to dipole field. >> Electric field/nuclear overlap derivatives assumed to be zero. >> Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. >> Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. >> NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. >> MDV= 196607324 using IRadAn= 2. >> Generate precomputed XC quadrature information. >> Solving linear equations simultaneously, MaxMat= 72. >> There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. >> 3 vectors produced by pass 0 Test12= 2.05D-11 3.33D-08 XBig12= 2.30D+03 6.27D+00. >> AX will form 3 AO Fock derivatives at one time. >> FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 >> NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T >> Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 1 >> NMat0= 3 NMatS0= 3 NMatT0= 0 NMatD0= 3 NMtDS0= 0 NMtDT0= 0 >> I1Cent= 0 NGrid= 0. >> Symmetry not used in FoFCou. >> FMM levels: 10 Number of levels for PrismC: 9 >> 3 vectors produced by pass 1 Test12= 2.05D-11 3.33D-08 XBig12= 8.55D+02 3.95D+00. >> 3 vectors produced by pass 2 Test12= 2.05D-11 3.33D-08 XBig12= 5.19D+02 2.60D+00. >> 3 vectors produced by pass 3 Test12= 2.05D-11 3.33D-08 XBig12= 3.33D+02 3.31D+00. >> 3 vectors produced by pass 4 Test12= 2.05D-11 3.33D-08 XBig12= 1.44D+02 1.37D+00. >> 3 vectors produced by pass 5 Test12= 2.05D-11 3.33D-08 XBig12= 4.85D+01 8.98D-01. >> 3 vectors produced by pass 6 Test12= 2.05D-11 3.33D-08 XBig12= 2.98D+01 8.46D-01. >> 3 vectors produced by pass 7 Test12= 2.05D-11 3.33D-08 XBig12= 2.84D+01 8.76D-01. >> 3 vectors produced by pass 8 Test12= 2.05D-11 3.33D-08 XBig12= 1.62D+01 3.18D-01. >> 3 vectors produced by pass 9 Test12= 2.05D-11 3.33D-08 XBig12= 5.71D+00 2.21D-01. >> 3 vectors produced by pass 10 Test12= 2.05D-11 3.33D-08 XBig12= 2.82D+00 1.58D-01. >> 3 vectors produced by pass 11 Test12= 2.05D-11 3.33D-08 XBig12= 1.60D+00 1.26D-01. >> 3 vectors produced by pass 12 Test12= 2.05D-11 3.33D-08 XBig12= 8.97D-01 1.00D-01. >> 3 vectors produced by pass 13 Test12= 2.05D-11 3.33D-08 XBig12= 6.62D-01 1.03D-01. >> 3 vectors produced by pass 14 Test12= 2.05D-11 3.33D-08 XBig12= 2.28D-01 6.26D-02. >> 3 vectors produced by pass 15 Test12= 2.05D-11 3.33D-08 XBig12= 1.15D-01 4.78D-02. >> 3 vectors produced by pass 16 Test12= 2.05D-11 3.33D-08 XBig12= 5.83D-02 3.33D-02. >> 3 vectors produced by pass 17 Test12= 2.05D-11 3.33D-08 XBig12= 2.71D-02 1.29D-02. >> 3 vectors produced by pass 18 Test12= 2.05D-11 3.33D-08 XBig12= 8.20D-03 9.75D-03. >> 3 vectors produced by pass 19 Test12= 2.05D-11 3.33D-08 XBig12= 3.87D-03 5.40D-03. >> 3 vectors produced by pass 20 Test12= 2.05D-11 3.33D-08 XBig12= 1.46D-03 4.01D-03. >> 3 vectors produced by pass 21 Test12= 2.05D-11 3.33D-08 XBig12= 5.85D-04 2.77D-03. >> 3 vectors produced by pass 22 Test12= 2.05D-11 3.33D-08 XBig12= 1.58D-04 2.24D-03. >> 3 vectors produced by pass 23 Test12= 2.05D-11 3.33D-08 XBig12= 1.21D-04 1.07D-03. >> 3 vectors produced by pass 24 Test12= 2.05D-11 3.33D-08 XBig12= 1.35D-04 1.18D-03. >> 3 vectors produced by pass 25 Test12= 2.05D-11 3.33D-08 XBig12= 4.65D-05 5.50D-04. >> 3 vectors produced by pass 26 Test12= 2.05D-11 3.33D-08 XBig12= 1.21D-05 4.22D-04. >> 3 vectors produced by pass 27 Test12= 2.05D-11 3.33D-08 XBig12= 3.69D-06 2.11D-04. >> 3 vectors produced by pass 28 Test12= 2.05D-11 3.33D-08 XBig12= 1.21D-06 9.74D-05. >> 3 vectors produced by pass 29 Test12= 2.05D-11 3.33D-08 XBig12= 4.94D-07 5.59D-05. >> 3 vectors produced by pass 30 Test12= 2.05D-11 3.33D-08 XBig12= 2.14D-07 3.17D-05. >> 3 vectors produced by pass 31 Test12= 2.05D-11 3.33D-08 XBig12= 1.93D-07 2.52D-05. >> 3 vectors produced by pass 32 Test12= 2.05D-11 3.33D-08 XBig12= 4.04D-08 1.34D-05. >> 3 vectors produced by pass 33 Test12= 2.05D-11 3.33D-08 XBig12= 1.29D-08 1.13D-05. >> 3 vectors produced by pass 34 Test12= 2.05D-11 3.33D-08 XBig12= 6.94D-09 8.36D-06. >> 3 vectors produced by pass 35 Test12= 2.05D-11 3.33D-08 XBig12= 1.53D-09 3.29D-06. >> 3 vectors produced by pass 36 Test12= 2.05D-11 3.33D-08 XBig12= 4.85D-10 3.16D-06. >> 3 vectors produced by pass 37 Test12= 2.05D-11 3.33D-08 XBig12= 1.31D-10 1.22D-06. >> 3 vectors produced by pass 38 Test12= 2.05D-11 3.33D-08 XBig12= 2.01D-11 4.66D-07. >> 3 vectors produced by pass 39 Test12= 2.05D-11 3.33D-08 XBig12= 3.48D-12 1.43D-07. >> 3 vectors produced by pass 40 Test12= 2.05D-11 3.33D-08 XBig12= 7.67D-13 8.69D-08. >> 1 vectors produced by pass 41 Test12= 2.05D-11 3.33D-08 XBig12= 8.22D-14 3.84D-08. >> Inverted reduced A of dimension 124 with in-core refinement. >> End of Minotr Frequency-dependent properties file 721 does not exist. >> End of Minotr Frequency-dependent properties file 722 does not exist. >> Leave Link 1002 at Sun Dec 09 05:58:33 2012, MaxMem= 196608000 cpu: 34882.0 >> (Enter e:\G09W\l1101.exe) >> Using compressed storage, NAtomX= 112. >> Will process 63 centers per pass. >> PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. >> 1 Symmetry operations used in ECPInt. >> ECPInt: NShTT= 93528 NPrTT= 568104 LenC2= 48594 LenP2D= 143234. >> LDataN: DoStor=T MaxTD1= 5 Len= 102 >> Number of processors reduced to 1 by ecpmxn. >> PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. >> ECPInt: NShTT= 93528 NPrTT= 568104 LenC2= 48594 LenP2D= 143234. >> LDataN: DoStor=T MaxTD1= 5 Len= 102 >> Number of processors reduced to 1 by ecpmxn. >> Leave Link 1101 at Sun Dec 09 06:05:07 2012, MaxMem= 196608000 cpu: 394.0 >> (Enter e:\G09W\l1102.exe) >> Symmetrizing basis deriv contribution to polar: >> IMax=3 JMax=2 DiffMx= 0.00D+00 >> Leave Link 1102 at Sun Dec 09 06:05:08 2012, MaxMem= 196608000 cpu: 1.0 >> (Enter e:\G09W\l1110.exe) >> Forming Gx(P) for the SCF density, NAtomX= 112. >> Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). >> Do as many integral derivatives as possible in FoFDir. >> G2DrvN: MDV= 196607274. >> G2DrvN: will do 5 centers at a time, making 23 passes doing MaxLOS=2. >> G2DrvN: IPasSy=1 do centers 0 through 4. >> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. >> FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 >> NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T >> Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 1 >> NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 4 NMtDS0= 3 NMtDT0= 0 >> I1Cent= 0 NGrid= 0. >> Symmetry not used in FoFCou. >> FMM levels: 10 Number of levels for PrismC: 9 >> G2DrvN: IPasSy=1 do centers 5 through 9. >> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. >> G2DrvN: IPasSy=1 do centers 10 through 14. >> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. >> G2DrvN: IPasSy=1 do centers 15 through 19. >> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. >> G2DrvN: IPasSy=1 do centers 20 through 24. >> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. >> G2DrvN: IPasSy=1 do centers 25 through 29. >> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. >> G2DrvN: IPasSy=1 do centers 30 through 34. >> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. >> G2DrvN: IPasSy=1 do centers 35 through 39. >> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. >> G2DrvN: IPasSy=1 do centers 40 through 44. >> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. >> G2DrvN: IPasSy=1 do centers 45 through 49. >> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. >> G2DrvN: IPasSy=1 do centers 50 through 54. >> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. >> G2DrvN: IPasSy=1 do centers 55 through 59. >> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. >> G2DrvN: IPasSy=1 do centers 60 through 64. >> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. >> G2DrvN: IPasSy=1 do centers 65 through 69. >> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. >> G2DrvN: IPasSy=1 do centers 70 through 74. >> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. >> G2DrvN: IPasSy=1 do centers 75 through 79. >> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. >> G2DrvN: IPasSy=1 do centers 80 through 84. >> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. >> G2DrvN: IPasSy=1 do centers 85 through 89. >> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. >> G2DrvN: IPasSy=1 do centers 90 through 94. >> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. >> G2DrvN: IPasSy=1 do centers 95 through 99. >> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. >> G2DrvN: IPasSy=1 do centers 100 through 104. >> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. >> G2DrvN: IPasSy=1 do centers 105 through 109. >> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. >> G2DrvN: IPasSy=1 do centers 110 through 112. >> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. >> FoFDir/FoFCou used for L=0 through L=2. >> End of G2Drv Frequency-dependent properties file 721 does not exist. >> End of G2Drv Frequency-dependent properties file 722 does not exist. >> Leave Link 1110 at Mon Dec 10 05:02:24 2012, MaxMem= 196608000 cpu: 82635.0 >> (Enter e:\G09W\l1002.exe) >> Minotr: UHF open shell wavefunction. >> IDoAtm=11111111111111111111111111111111111111111111111111 >> IDoAtm=11111111111111111111111111111111111111111111111111 >> IDoAtm=111111111111 >> Direct CPHF calculation. >> Differentiating once with respect to electric field. >> with respect to dipole field. >> Differentiating once with respect to nuclear coordinates. >> Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. >> Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. >> NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. >> MDV= 196607212 using IRadAn= 2. >> Generate precomputed XC quadrature information. >> Solving linear equations simultaneously, MaxMat= 72. >> FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 >> NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T >> Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 1 >> NMat0= 15 NMatS0= 15 NMatT0= 0 NMatD0= 15 NMtDS0= 0 NMtDT0= 0 >> I1Cent= 0 NGrid= 0. >> Symmetry not used in FoFCou. >> FMM levels: 10 Number of levels for PrismC: 9 >> There are 339 degrees of freedom in the 1st order CPHF. IDoFFX=5. >> Will reuse 3 saved solutions. >> Internal consistency error detected in FileIO for unit 1 I= 8 J= 0 IFail= 1. >> >> >> dumping /fiocom/, unit = 1 NFiles = 97 SizExt = 32768 WInBlk = 512 >> defal = F LstWrd = -1935718912 FType=2 FMxFil=10000 >> >> Number 0 0 0 0 0 0 0 0 >> Base 75801248 26582224 29899331 14410240 194414080 35929600 63742656-1935764448 >> End 75801600 26582528 29903872 15261184 202171392 53406720 65465312-1935718912 >> End1 75801600 26582528 29903872 15261184 202171392 53406720 65465312-1935718912 >> Wr Pntr 75801248 26582224 29283328 14410240 194414080 35929600 63742656 1310906368 >> Rd Pntr 75801248 26582224 29283328 14410240 194414080 35929600 63742656 1310906368 >> Length 352 304 4541 850944 7757312 17477120 1722656 45536 >> >> Number 501 502 503 507 508 511 512 514 >> Base 23552 1153536 96256 102400 1161216 844800 41472 7215616 >> End 24552 1157557 97153 103357 1161231 1136267 42855 8076944 >> End1 24576 1157632 97280 103424 1161728 1136640 43008 8077312 >> Wr Pntr 23552 1153536 96256 102400 1161216 844800 41472 7215616 >> Rd Pntr 23552 1153536 96256 102400 1161216 844800 41472 7215616 >> Length 1000 4021 897 957 15 291467 1383 861328 >> >> Number 515 516 517 518 520 521 522 523 >> Base 3769856 1185792 13386752 10802688 1184256 1145344 13536768 13533696 >> End 7215168 3769776 13533696 13386672 1184261 1145379 13539392 13536320 >> End1 7215616 3769856 13533696 13386752 1184768 1145856 13539840 13536768 >> Wr Pntr 3769856 1185792 13386752 10802688 1184256 1145344 13536768 13533696 >> Rd Pntr 3769856 1185792 13386752 10802688 1184256 1145344 13536768 13533696 >> Length 3445312 2583984 146944 2583984 5 35 2624 2624 >> >> Number 524 526 528 530 532 534 536 538 >> Base 15262720 16984064 18705408 19567104 20428800 13539840 23011840 23873536 >> End 16984064 18705408 19566736 20428432 21290128 14401168 23873168 24734864 >> End1 16984064 18705408 19567104 20428800 21290496 14401536 23873536 24735232 >> Wr Pntr 15262720 16984064 18705408 19567104 20428800 13539840 23011840 23873536 >> Rd Pntr 15262720 16984064 18705408 19567104 20428800 13539840 23011840 23873536 >> Length 1721344 1721344 861328 861328 861328 861328 861328 861328 >> >> Number 540 545 547 548 549 552 559 562 >> Base 21290496 14402048 14404096 30765568 34208256 22016 43008 1138176 >> End 23011840 14402062 14406720 34208256 35929600 22039 43009 1144301 >> End1 23011840 14402560 14407168 34208256 35929600 22528 43520 1144320 >> Wr Pntr 21290496 14402048 14404096 30765568 34208256 22016 43008 1138176 >> Rd Pntr 21290496 14402048 14404096 30765568 34208256 22016 43008 1138176 >> Length 1721344 14 2624 3442688 1721344 23 1 6125 >> >> Number 569 571 575 577 580 581 582 583 >> Base 14401536 29903872 106496 1161728 1157632 1162240 1159168 43520 >> End 14401537 30765200 844624 1161754 1158986 1162928 1161136 43577 >> End1 14402048 30765568 844800 1162240 1159168 1163264 1161216 44032 >> Wr Pntr 14401536 29903872 106496 1161728 1157632 1162240 1159168 43520 >> Rd Pntr 14401536 29903872 106496 1161728 1157632 1162240 1159168 43520 >> Length 1 861328 738128 26 1354 688 1968 57 >> >> Number 584 588 590 592 593 598 600 603 >> Base 1163264 26582528 205624320 53406720 58574688 44032 29281792 1184768 >> End 1163936 29166512 789604704 58574688 63742656 44034 29282911 1184769 >> End1 1164288 29166592 789604864 58574688 63742656 44544 29283328 1185280 >> Wr Pntr 1163264 26582528 205624320 53406720 58574688 44032 29281792 1184768 >> Rd Pntr 1163264 26582528 205624320 53406720 58574688 44032 29281792 1184768 >> Length 672 2583984 583980384 5167968 5167968 2 1119 1 >> >> Number 605 606 607 619 625 634 665 670 >> Base 1185280 15261184 14402560 1164288 24735232 202171392 97280 1145856 >> End 1185281 15262496 14403872 1180469 26582224 205624000 102235 1153144 >> End1 1185792 15262720 14404096 1180672 26582224 205624320 102400 1153536 >> Wr Pntr 1185280 15261184 14402560 1164288 24735232 202171392 97280 1145856 >> Rd Pntr 1185280 15261184 14402560 1164288 24735232 202171392 97280 1145856 >> Length 1 1312 1312 16181 1846992 3452608 4955 7288 >> >> Number 674 685 694 695 698 701 704 742 >> Base 103424 8077312 14407168 1180672 1144320 1136640 65465312 9798656 >> End 104224 9798656 14409792 1184172 1144992 1137993 75801248 10802642 >> End1 104448 9798656 14410240 1184256 1145344 1138176 75801248 10802688 >> Wr Pntr 103424 8077312 14407168 1180672 1144320 1136640 65465312 9798656 >> Rd Pntr 103424 8077312 14407168 1180672 1144320 1136640 65465312 9798656 >> Length 800 1721344 2624 3500 672 1353 10335936 1003986 >> >> Number 989 991 992 993 994 995 996 997 >> Base 24576 37888 37376 23040 20480 22528 21504 104448 >> End 37076 41169 37381 23140 20510 22538 21604 106015 >> End1 37376 41472 37888 23552 20992 23040 22016 106496 >> Wr Pntr 24576 37888 37376 23040 20480 22528 21504 104448 >> Rd Pntr 24576 37888 37376 23040 20480 22528 21504 104448 >> Length 12500 3281 5 100 30 10 100 1567 >> >> Number 998 999 2999 3001 3002 3003 3004 3005 >> Base 20992 44544 29166592 79247872 894434816 789604864 998315520 184077824 >> End 21192 95796 29281513 184077520 998315264 894434512 1102195968 186661808 >> End1 21504 96256 29281792 184077824 998315520 894434816 1102196224 186661888 >> Wr Pntr 20992 44544 29166592 79247872 894434816 789604864 998315520 184077824 >> Rd Pntr 20992 44544 29166592 79247872 894434816 789604864 998315520 184077824 >> Length 200 51252 114921 104829648 103880448 104829648 103880448 2583984 >> >> Number 3006 3007 3008 3026 3027 9996 9997 9998 >> Base 189245952 186661888 191830016 77524480 78386176 1310906368 29283328 1102196224 >> End 191829936 189245872 194414000 78385808 79247504-1935764448 29899331 1310906320 >> End1 191830016 189245952 194414080 78386176 79247872-1935764448 29899331 1310906368 >> Wr Pntr 189245952 186661888 191830016 77524480 78386176 1310906368 29283328 1102196224 >> Rd Pntr 189245952 186661888 191830016 77524480 78386176 1310906368 29283328 1102196224 >> Length 2583984 2583984 2583984 861328 861328 1048296480 616003 208710096 >> >> Number 9999 >> Base 75801600 >> End 77524256 >> End1 77524480 >> Wr Pntr 75801600 >> Rd Pntr 75801600 >> Length 1722656 >> >> >> dumping /fiocom/, unit = 2 NFiles = 48 SizExt = 0 WInBlk = 512 >> defal = F LstWrd = 33582592 FType=2 FMxFil=10000 >> >> Number 0 0 0 0 0 0 501 502 >> Base 9746077 5527036 9730190 15351119 9736317 33580689 5198583 5199583 >> End 11452960 5533105 9730192 15359420 9741028 33582592 5199583 5203604 >> End1 11452960 5533105 9730192 15359420 9741028 33582592 5199583 5203604 >> Wr Pntr 9746077 5527036 9730190 15351119 9736317 33580689 5198583 5199583 >> Rd Pntr 9746077 5527036 9730190 15351119 9736317 33580689 5198583 5199583 >> Length 1706883 6069 2 8301 4711 1903 1000 4021 >> >> Number 503 507 508 511 512 520 521 522 >> Base 11453929 9741141 20480 5210892 5507314 5533105 6271286 20695 >> End 11454826 9742098 20495 5502359 5508697 5533110 6271321 23319 >> End1 11454826 9742098 20495 5502359 5508697 5533110 6271321 23319 >> Wr Pntr 11453929 9741141 20480 5210892 5507314 5533105 6271286 20695 >> Rd Pntr 11453929 9741141 20480 5210892 5507314 5533105 6271286 20695 >> Length 897 957 15 291467 1383 5 35 2624 >> >> Number 524 526 536 538 545 548 551 552 >> Base 6271321 7992665 3475927 4337255 9742099 11908431 5533133 5533110 >> End 7992665 9714009 4337255 5198583 9742113 15351119 5533158 5533133 >> End1 7992665 9714009 4337255 5198583 9742113 15351119 5533158 5533133 >> Wr Pntr 6271321 7992665 3475927 4337255 9742099 11908431 5533133 5533110 >> Rd Pntr 6271321 7992665 3475927 4337255 9742099 11908431 5533133 5533110 >> Length 1721344 1721344 861328 861328 14 3442688 25 23 >> >> Number 562 569 575 584 603 605 607 619 >> Base 9730192 9742098 5533158 5508697 15359420 9741028 9742141 9714009 >> End 9736317 9742099 6271286 5509369 17082077 9741141 9743453 9730190 >> End1 9736317 9742099 6271286 5509369 17082077 9741141 9743453 9730190 >> Wr Pntr 9730192 9742098 5533158 5508697 15359420 9741028 9742141 9714009 >> Rd Pntr 9730192 9742098 5533158 5508697 15359420 9741028 9742141 9714009 >> Length 6125 1 738128 672 1722657 113 1312 16181 >> >> Number 633 634 635 665 670 672 674 694 >> Base 31858031 23319 17082077 5502359 5203604 11452960 11453129 9743453 >> End 33580689 3475927 31858031 5507314 5210892 11453129 11453929 9746077 >> End1 33580689 3475927 31858031 5507314 5210892 11453129 11453929 9746077 >> Wr Pntr 31858031 23319 17082077 5502359 5203604 11452960 11453129 9743453 >> Rd Pntr 31858031 23319 17082077 5502359 5203604 11452960 11453129 9743453 >> Length 1722658 3452608 14775954 4955 7288 169 800 2624 >> >> Number 695 698 701 770 989 993 997 998 >> Base 5509369 11454826 11455498 9742113 5512869 5525369 5525469 20495 >> End 5512869 11455498 11908431 9742141 5525369 5525469 5527036 20695 >> End1 5512869 11455498 11908431 9742141 5525369 5525469 5527036 20695 >> Wr Pntr 5509369 11454826 11455498 9742113 5512869 5525369 5525469 20495 >> Rd Pntr 5509369 11454826 11455498 9742113 5512869 5525369 5525469 20495 >> Length 3500 672 452933 28 12500 100 1567 200 >> >> >> dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 >> defal = T LstWrd = 67072 FType=2 FMxFil=10000 >> >> Number 0 >> Base 20480 >> End 67072 >> End1 67072 >> Wr Pntr 20480 >> Rd Pntr 20480 >> Length 46592 >> Error termination in NtrErr: >> NtrErr called from FIOCnC.> >