Grand Master is running on host mestre rank # 1 is running on host mestre rank # 2 is running on host mestre rank # 3 is running on host mestre ****************************************************** * Firefly version 8.0.0, build number 6136 * * Compiled on Monday, 13-06-2011, 14:36:22 * *Code development and Intel/AMD specific optimization* * Copyright (c) 1994, 2011 by Alex A. Granovsky, * * Firefly Project, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * Firefly Project homepage: * * http://classic.chem.msu.su/gran/firefly/index.html * * e-mail: * * gran@classic.chem.msu.su * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** ****************************************************** * PARTIALLY BASED ON US GAMESS VERSION 6 JUN 1999, * * US GAMESS VERSIONS 6 SEP 2001 AND 12 DEC 2003 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ****************************************************** Intel Core2/ Linux Firefly version running under Linux. Running on Intel CPU: Brand ID 0, Family 6, Model 23, Stepping 10 CPU Brand String : Intel(R) Core(TM)2 Quad CPU Q8300 @ 2.50GHz CPU Features : CMOV, MMX, SSE, SSE2, SSE3, SSSE3, SSE4.1, MWAIT, EM64T Data cache size : L1 32 KB, L2 2048 KB, L3 0 KB max # of cores/package : 4 max # of threads/package : 4 max cache sharing level : 2 Operating System successfully passed SSE support test. PARALLEL VERSION (MPICH) RUNNING USING 4 PROCESSES (NODES) WARNING! THIS VERSION OF FIREFLY IS PROBABLY OUTDATED! PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES! EXECUTION OF FIREFLY BEGUN 12:45:14 12-JUL-2017 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> INPUT CARD> $SYSTEM TIMLIM=60000.0 MWORDS=30 $END INPUT CARD> $basis extfil=.t. gbasis=P450sp3 INPUT CARD> $end INPUT CARD> $SCF DIRSCF=.T. DAMP=.T. SHIFT=.T. ETHRSH=5 $END INPUT CARD> $p2p p2p=.t. dlb=.t. $end INPUT CARD> $CONTRL dfttyp=pbepw91 $END INPUT CARD> $contrl ecp=read SCFTYP=RHF MAXIT=200 ICHARG=0 MULT=1 INPUT CARD>RUNTYP=energy INPUT CARD> $end INPUT CARD> $pcm solvnt=thf icav=1 idp=1 irep=1 $end INPUT CARD> $pcmcav INPUT CARD>rin(1)=1.4 rin(6)=1.98 rin(9)=1.98 INPUT CARD> $end INPUT CARD> $DATA INPUT CARD> CuC3H3I2 INPUT CARD>C1 INPUT CARD>COPPER 29.0 0.882378172 1.309857158 -0.039960390 INPUT CARD>CARBON 6.0 -0.388766085 -0.061299898 -0.502533523 INPUT CARD>CARBON 6.0 0.619910852 -0.318263233 -1.212043373 INPUT CARD>HYDROGEN 1.0 1.858222051 -0.116153758 -2.934261632 INPUT CARD>HYDROGEN 1.0 2.554522882 -1.112363589 -1.628057716 INPUT CARD>IODINE 53.0 -2.289437987 -0.339208897 0.229905790 INPUT CARD>CARBON 6.0 1.618171599 -0.849739800 -2.147071717 INPUT CARD>HYDROGEN 1.0 1.221758086 -1.760875182 -2.630420308 INPUT CARD>IODINE 53.0 2.054643143 3.216791015 0.902840767 INPUT CARD> $END INPUT CARD> INPUT CARD> INPUT CARD> $ECP INPUT CARD>COPPER sbkjc INPUT CARD>CARBON none INPUT CARD>CARBON none INPUT CARD>HYDROGEN none INPUT CARD>HYDROGEN none INPUT CARD>IODINE sbkjc INPUT CARD>CARBON none INPUT CARD>HYDROGEN none INPUT CARD>IODINE sbkjc INPUT CARD> $END 30000000 WORDS OF MEMORY AVAILABLE This job is executing on 1 unique host(s) Minimum number of processes per host is: 4 Maximum number of processes per host is: 4 Creating thread pool to serve up to 128 threads. Activating Call64 option. Loading P2P interface library... loaded successfully (version 1.C). Initializing P2P interface... topology done. $BASIS REQUESTS READING THE "P450SP3 " BASIS SET FROM AN EXTERNAL FILE RUN TITLE --------- CuC3H3I2 THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 *** WARNING! ATOM 6 SHELL 30 TYPE S HAS NORMALIZATION 2.09704269 *** WARNING! ATOM 6 SHELL 31 TYPE S HAS NORMALIZATION 1.65864942 *** WARNING! ATOM 6 SHELL 40 TYPE P HAS NORMALIZATION 1.28533575 *** WARNING! ATOM 6 SHELL 49 TYPE D HAS NORMALIZATION 1.60702361 *** WARNING! ATOM 9 SHELL 64 TYPE S HAS NORMALIZATION 2.09704269 *** WARNING! ATOM 9 SHELL 65 TYPE S HAS NORMALIZATION 1.65864942 *** WARNING! ATOM 9 SHELL 74 TYPE P HAS NORMALIZATION 1.28533575 *** WARNING! ATOM 9 SHELL 83 TYPE D HAS NORMALIZATION 1.60702361 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z COPPER 29.0 1.6674529626 2.4752711117 -0.0755141875 CARBON 6.0 -0.7346613740 -0.1158400103 -0.9496506581 CARBON 6.0 1.1714616471 -0.6014303023 -2.2904298602 HYDROGEN 1.0 3.5115305007 -0.2194987751 -5.5449504608 HYDROGEN 1.0 4.8273482763 -2.1020623819 -3.0765829754 IODINE 53.0 -4.3264104613 -0.6410118679 0.4344589461 CARBON 6.0 3.0579009232 -1.6057753829 -4.0573772211 HYDROGEN 1.0 2.3087880058 -3.3275715926 -4.9707736147 IODINE 53.0 3.8827125428 6.0788535781 1.7061216602 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ COPPER CARBON CARBON HYDROGEN 1 COPPER 0.0000000 1.9260979 * 2.0232260 * 3.3708690 2 CARBON 1.9260979 * 0.0000000 1.2597077 * 3.3113843 3 CARBON 2.0232260 * 1.2597077 * 0.0000000 2.1307976 * 4 HYDROGEN 3.3708690 3.3113843 2.1307976 * 0.0000000 5 HYDROGEN 3.3444393 3.3218202 2.1322258 * 1.7842190 * 6 IODINE 3.5850613 2.0557856 * 3.2471475 5.2215700 7 CARBON 3.1056673 2.7118153 * 1.4674024 * 1.1024703 * 8 HYDROGEN 4.0317562 3.1638973 2.1107208 * 1.7895571 * 9 IODINE 2.4288837 * 4.3233327 4.3620867 5.0863009 HYDROGEN IODINE CARBON HYDROGEN 1 COPPER 3.3444393 3.5850613 3.1056673 4.0317562 2 CARBON 3.3218202 2.0557856 * 2.7118153 * 3.1638973 3 CARBON 2.1322258 * 3.2471475 1.4674024 * 2.1107208 * 4 HYDROGEN 1.7842190 * 5.2215700 1.1024703 * 1.7895571 * 5 HYDROGEN 0.0000000 5.2453554 1.1023160 * 1.7892904 * 6 IODINE 5.2453554 0.0000000 4.6021817 4.7466934 7 CARBON 1.1023160 * 4.6021817 0.0000000 1.1049603 * 8 HYDROGEN 1.7892904 * 4.7466934 1.1049603 * 0.0000000 9 IODINE 5.0395344 5.6541151 5.1018768 6.1607461 IODINE 1 COPPER 2.4288837 * 2 CARBON 4.3233327 3 CARBON 4.3620867 4 HYDROGEN 5.0863009 5 HYDROGEN 5.0395344 6 IODINE 5.6541151 7 CARBON 5.1018768 8 HYDROGEN 6.1607461 9 IODINE 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS COPPER 1 S 1 76794.380000 5.747624 ( 0.001748) 1 S 2 11530.700000 10.623745 ( 0.013396) 1 S 3 2626.575000 17.286699 ( 0.066109) 1 S 4 740.490300 23.251434 ( 0.229827) 1 S 5 237.352800 20.633863 ( 0.478768) 1 S 6 81.158180 6.804167 ( 0.353074) 2 L 7 1610.814000 0.428401 ( 0.002364) 57.650736 ( 0.003963) 2 L 8 383.636700 1.948326 ( 0.031536) 75.271710 ( 0.031102) 2 L 9 124.173300 3.365484 ( 0.126945) 80.435015 ( 0.136135) 2 L 10 46.746780 -0.288322 ( -0.022628) 60.857988 ( 0.349291) 2 L 11 19.065690 -4.026577 ( -0.619208) 26.263150 ( 0.462478) 2 L 12 7.871567 -1.535793 ( -0.458539) 3.796556 ( 0.202010) 3 L 13 64.457320 -0.070220 ( -0.004331) -1.958680 ( -0.007524) 3 L 14 21.852120 0.533929 ( 0.074123) -2.003984 ( -0.029757) 3 L 15 9.405343 0.973050 ( 0.254211) 1.608152 ( 0.068497) 3 L 16 3.999168 -0.579431 ( -0.287484) 3.246377 ( 0.402714) 3 L 17 1.670297 -0.763517 ( -0.729144) 1.328557 ( 0.490849) 3 L 18 0.659627 -0.110275 ( -0.211395) 0.149072 ( 0.175927) 4 L 19 2.600088 0.073369 ( 0.050276) -0.801433 ( -0.170291) 4 L 20 0.963094 0.183617 ( 0.265004) 0.126614 ( 0.093101) 4 L 21 0.136161 -0.178948 ( -1.120155) 0.115709 ( 0.981434) 5 L 22 0.047332 0.072323 ( 1.000000) 0.031469 ( 1.000000) 6 D 23 30.853410 61.160829 ( 0.091999) 6 D 24 8.264985 26.424922 ( 0.398502) 6 D 25 2.495332 5.641027 ( 0.691790) 7 D 26 0.667658 0.811669 ( 1.000000) 8 D 27 0.190210 0.090171 ( 1.000000) 9 F 28 0.800000 0.891060 ( 1.000000) CARBON 10 S 29 4563.240000 0.778202 ( 0.001967) 10 S 30 682.024000 1.448695 ( 0.015231) 10 S 31 154.973000 2.383089 ( 0.076127) 10 S 32 44.455300 3.200089 ( 0.260801) 10 S 33 13.029000 3.013004 ( 0.616462) 10 S 34 1.827730 0.247599 ( 0.221006) 11 L 35 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 11 L 36 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 11 L 37 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 12 L 38 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 13 L 39 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 14 D 40 1.252000 2.439029 ( 1.000000) 15 D 41 0.313000 0.215582 ( 1.000000) CARBON 16 S 42 4563.240000 0.778202 ( 0.001967) 16 S 43 682.024000 1.448695 ( 0.015231) 16 S 44 154.973000 2.383089 ( 0.076127) 16 S 45 44.455300 3.200089 ( 0.260801) 16 S 46 13.029000 3.013004 ( 0.616462) 16 S 47 1.827730 0.247599 ( 0.221006) 17 L 48 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 17 L 49 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 17 L 50 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 18 L 51 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 19 L 52 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 20 D 53 1.252000 2.439029 ( 1.000000) 21 D 54 0.313000 0.215582 ( 1.000000) HYDROGEN 22 S 55 33.865000 0.255069 ( 0.025494) 22 S 56 5.094790 0.460109 ( 0.190373) 22 S 57 1.158790 0.678321 ( 0.852161) 23 S 58 0.325840 0.307371 ( 1.000000) 24 S 59 0.102741 0.129336 ( 1.000000) 25 P 60 0.750000 0.994871 ( 1.000000) HYDROGEN 26 S 61 33.865000 0.255069 ( 0.025494) 26 S 62 5.094790 0.460109 ( 0.190373) 26 S 63 1.158790 0.678321 ( 0.852161) 27 S 64 0.325840 0.307371 ( 1.000000) 28 S 65 0.102741 0.129336 ( 1.000000) 29 P 66 0.750000 0.994871 ( 1.000000) IODINE 30 S 67 444750.000000 22.908378 ( 0.000890) 30 S 68 66127.000000 42.772137 ( 0.006940) 30 S 69 14815.000000 72.432002 ( 0.036090) 30 S 70 4144.900000 104.753548 ( 0.135680) 30 S 71 1361.200000 113.468831 ( 0.338780) 31 S 72 508.440000 55.260939 ( 0.436590) 31 S 73 209.590000 11.965200 ( 0.183750) 32 S 74 81.959000 19.413667 ( 1.000000) 33 S 75 36.805000 10.649770 ( 1.000000) 34 S 76 13.495000 5.018105 ( 1.000000) 35 S 77 6.885900 3.029567 ( 1.000000) 36 S 78 2.552000 1.439032 ( 1.000000) 37 S 79 1.208800 0.821629 ( 1.000000) 38 S 80 0.273400 0.269469 ( 1.000000) 39 S 81 0.100900 0.127593 ( 1.000000) 40 P 82 2953.600000 487.093054 ( 0.012210) 40 P 83 712.610000 579.245978 ( 0.085870) 40 P 84 236.710000 501.702634 ( 0.294930) 40 P 85 92.631000 251.927154 ( 0.478490) 41 P 86 39.732000 142.188876 ( 1.000000) 42 P 87 17.273000 50.193769 ( 1.000000) 43 P 88 7.957000 19.049202 ( 1.000000) 44 P 89 3.152900 5.988635 ( 1.000000) 45 P 90 1.332800 2.041251 ( 1.000000) 46 P 91 0.494700 0.591381 ( 1.000000) 47 P 92 0.216000 0.209898 ( 1.000000) 48 P 93 0.082930 0.063435 ( 1.000000) 49 D 94 261.950000 1418.392596 ( 0.031440) 49 D 95 76.734000 1001.275460 ( 0.190280) 49 D 96 27.551000 414.043854 ( 0.472470) 50 D 97 10.606000 102.594669 ( 1.000000) 51 D 98 3.421700 14.168792 ( 1.000000) 52 D 99 1.137000 2.060584 ( 1.000000) 53 D 100 0.302000 0.202498 ( 1.000000) CARBON 54 S 101 4563.240000 0.778202 ( 0.001967) 54 S 102 682.024000 1.448695 ( 0.015231) 54 S 103 154.973000 2.383089 ( 0.076127) 54 S 104 44.455300 3.200089 ( 0.260801) 54 S 105 13.029000 3.013004 ( 0.616462) 54 S 106 1.827730 0.247599 ( 0.221006) 55 L 107 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 55 L 108 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 55 L 109 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 56 L 110 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 57 L 111 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) 58 D 112 1.252000 2.439029 ( 1.000000) 59 D 113 0.313000 0.215582 ( 1.000000) HYDROGEN 60 S 114 33.865000 0.255069 ( 0.025494) 60 S 115 5.094790 0.460109 ( 0.190373) 60 S 116 1.158790 0.678321 ( 0.852161) 61 S 117 0.325840 0.307371 ( 1.000000) 62 S 118 0.102741 0.129336 ( 1.000000) 63 P 119 0.750000 0.994871 ( 1.000000) IODINE 64 S 120 444750.000000 22.908378 ( 0.000890) 64 S 121 66127.000000 42.772137 ( 0.006940) 64 S 122 14815.000000 72.432002 ( 0.036090) 64 S 123 4144.900000 104.753548 ( 0.135680) 64 S 124 1361.200000 113.468831 ( 0.338780) 65 S 125 508.440000 55.260939 ( 0.436590) 65 S 126 209.590000 11.965200 ( 0.183750) 66 S 127 81.959000 19.413667 ( 1.000000) 67 S 128 36.805000 10.649770 ( 1.000000) 68 S 129 13.495000 5.018105 ( 1.000000) 69 S 130 6.885900 3.029567 ( 1.000000) 70 S 131 2.552000 1.439032 ( 1.000000) 71 S 132 1.208800 0.821629 ( 1.000000) 72 S 133 0.273400 0.269469 ( 1.000000) 73 S 134 0.100900 0.127593 ( 1.000000) 74 P 135 2953.600000 487.093054 ( 0.012210) 74 P 136 712.610000 579.245978 ( 0.085870) 74 P 137 236.710000 501.702634 ( 0.294930) 74 P 138 92.631000 251.927154 ( 0.478490) 75 P 139 39.732000 142.188876 ( 1.000000) 76 P 140 17.273000 50.193769 ( 1.000000) 77 P 141 7.957000 19.049202 ( 1.000000) 78 P 142 3.152900 5.988635 ( 1.000000) 79 P 143 1.332800 2.041251 ( 1.000000) 80 P 144 0.494700 0.591381 ( 1.000000) 81 P 145 0.216000 0.209898 ( 1.000000) 82 P 146 0.082930 0.063435 ( 1.000000) 83 D 147 261.950000 1418.392596 ( 0.031440) 83 D 148 76.734000 1001.275460 ( 0.190280) 83 D 149 27.551000 414.043854 ( 0.472470) 84 D 150 10.606000 102.594669 ( 1.000000) 85 D 151 3.421700 14.168792 ( 1.000000) 86 D 152 1.137000 2.060584 ( 1.000000) 87 D 153 0.302000 0.202498 ( 1.000000) TOTAL NUMBER OF SHELLS = 87 TOTAL NUMBER OF BASIS FUNCTIONS = 272 NUMBER OF ELECTRONS = 156 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 78 NUMBER OF OCCUPIED ORBITALS (BETA ) = 78 TOTAL NUMBER OF ATOMS = 9 THE NUCLEAR REPULSION ENERGY IS 1325.5843805232 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 200 NPRINT= 7 IREST = 0 COORD =UNIQUE ECP =READ NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= F FRIEND= CITYP =NONE DFTTYP=PBEPW91 $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 30000000 TIMLIM= 3600000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=NXTVAL -------------- ECP POTENTIALS -------------- PARAMETERS FOR "COPPER " ON ATOM 1 WITH ZCORE 10 AND LMAX 2 ARE FOR L= 2 COEFF N ZETA 1 -4.00276 1 23.29060 FOR L= 0 COEFF N ZETA 1 3.32465 0 2.62059 2 224.32330 2 7.81082 3 -180.30470 2 6.63324 FOR L= 1 COEFF N ZETA 1 3.42130 0 51.15734 2 105.70126 2 14.73406 PARAMETERS FOR "IODINE " ON ATOM 6 WITH ZCORE 46 AND LMAX 3 ARE FOR L= 3 COEFF N ZETA 1 -3.69639 1 0.97628 2 -14.00305 1 4.33343 FOR L= 0 COEFF N ZETA 1 12.11123 0 4.13071 2 -41.09206 2 1.33375 3 70.73761 2 1.49121 FOR L= 1 COEFF N ZETA 1 10.59271 0 3.04692 2 -46.02273 2 1.06339 3 65.05047 2 1.14405 FOR L= 2 COEFF N ZETA 1 9.73089 0 3.93063 2 13.98880 2 1.06920 PARAMETERS FOR "IODINE " ON ATOM 9 ARE THE SAME AS ATOM 6 THE ECP RUN REMOVES 102 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS. THE ADJUSTED NUCLEAR REPULSION ENERGY= 235.6303138278 ECP ANGULAR INTS......... 0.00 SECONDS ** LOOKING UP INTERNALLY STORED DATA FOR SOLVENT=THF ** OPTICAL AND PHYSICAL CONSTANTS: EPS= 7.580; EPSINF= 1.971; RSOLV= 2.900 A; VMOL= 81.110 ML/MOL; TCE= .11420E-02 1/K; STEN= 26.400 DYN/CM; DSTEN= 0.0000; CMF= 0.0000 ----------------------------------- INPUT FOR PCM SOLVATION CALCULATION ----------------------------------- ICOMP = 2 IFIELD= 0 ICAV = 1 IDISP = 0 IREP = 1 IDP = 1 SOLVNT=THF EPS = 7.5800 EPSINF= 1.9710 VMOL = 81.1100 TCE = 0.00114200 STEN = 26.4000 DSTEN = 0.0000 CMF = 0.0000 RSOLV = 2.9000 ICENT = 0 NESFP = 9 OMEGA = 40.0000 RET = 0.2000 FRO = 0.7000 TABS =298.0000 IPRINT= 0 INPUT FOR PCM DISPERSION CALCULATION ------------------------------------ WA = 1.1000 WB = 0.4510 ETA2 = 1.7500 INPUT FOR CAVITY DEFINITION --------------------------- ATOM COORDINATES RADIUS 1 0.8824 1.3099 -0.0400 1.4000 2 -0.3888 -0.0613 -0.5025 1.7000 3 0.6199 -0.3183 -1.2120 1.7000 4 1.8582 -0.1162 -2.9343 1.2000 5 2.5545 -1.1124 -1.6281 1.2000 6 -2.2894 -0.3392 0.2299 1.9800 7 1.6182 -0.8497 -2.1471 1.7000 8 1.2218 -1.7609 -2.6304 1.2000 9 2.0546 3.2168 0.9028 1.9800 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 ---------------- ------------------------------------ DFT CODE OPTIONS PROGRAM WRITTEN BY ALEX A. GRANOVSKY ---------------- ------------------------------------ NRAD = 63 LMAX = 29 ( 302 POINTS PER SHELL) ANGPRN = T RADPRN = T KAP = 5.000 LMIN = 9 ( 38 POINTS PER SHELL) CUTOFF = 1.0E-10 CUTAO = 1.0E-10 CUTWGT = 1.0E-20 CUTORB = 1.0E-15 CUTGG1 = 1.0E-13 CUTGG2 = 1.0E-13 CUTGG3 = 1.0E-13 CUTGG4 = 1.0E-30 B3LYP = NWCHEM O3LYP = DEFAULT HFX = 0.0000000000000000000E+00 EXTRAPOLATION IN EFFECT DAMPING IN EFFECT LEVEL SHIFTING IN EFFECT DIIS IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP IREST = 0 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 272 ..... DONE SETTING UP THE RUN ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.17 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.18 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 94.14%, TOTAL = 155.06% ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO ORDINARY INTEGRALS= 0.02 TIME TO DO ECP INTEGRALS= 0.25 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.27 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 99.04%, TOTAL = 121.36% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 0.0E+00 TOLE = 0.0E+00 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 466502 WORDS. * * * WARNING * * * ------------------------------------------------------------------------------ THE OVERLAP MATRIX HAS 2 EIGENVALUES BELOW 1.0E-05. THE SMALLEST OF THESE IS 3.43934E-07. THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS. TO OBTAIN SCF CONVERGENCE MAY REQUIRE MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF). EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF. THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE: 0.8880 - CU XYZ, SHELL 9, AO 45 0.8512 - CU 1 Z, SHELL 2, AO 5 0.8505 - CU 1 X, SHELL 2, AO 3 0.8489 - CU 1 Y, SHELL 2, AO 4 0.8372 - CU 1 S, SHELL 1, AO 1 0.8241 - CU 1 XZ, SHELL 6, AO 22 0.8156 - CU 1 YZ, SHELL 6, AO 23 0.8135 - CU 1 XY, SHELL 6, AO 21 0.6949 - C 2 YZ, SHELL 14, AO 64 0.6582 - C 3 XY, SHELL 20, AO 87 0.6522 - C 7 XY, SHELL 58, AO 191 0.6415 - C 2 XY, SHELL 14, AO 62 0.6324 - C 3 YZ, SHELL 20, AO 89 0.6267 - CU XXZ, SHELL 9, AO 40 0.6170 - CU YYZ, SHELL 9, AO 42 0.6134 - CU ZZX, SHELL 9, AO 43 0.6074 - CU YYX, SHELL 9, AO 41 0.6047 - C 7 XZ, SHELL 58, AO 192 0.6022 - I 6 YZ, SHELL 53, AO 174 0.5956 - C 7 YZ, SHELL 58, AO 193 0.5905 - I 6 YZ, SHELL 49, AO 150 0.5904 - I 9 XZ, SHELL 83, AO 247 0.5903 - I 9 YZ, SHELL 83, AO 248 0.5902 - I 6 XY, SHELL 49, AO 148 0.5902 - I 9 XY, SHELL 83, AO 246 0.5901 - I 6 XZ, SHELL 49, AO 149 0.5895 - C 2 XZ, SHELL 14, AO 63 0.5890 - C 3 XZ, SHELL 20, AO 88 0.5794 - CU ZZY, SHELL 9, AO 44 0.5629 - CU XXY, SHELL 9, AO 39 0.5373 - CU 1 XZ, SHELL 7, AO 28 0.5211 - CU 1 Z, SHELL 3, AO 9 0.5062 - I 9 XZ, SHELL 87, AO 271 0.4744 - H 5 Y, SHELL 29, AO 106 0.4711 - CU 1 X, SHELL 3, AO 7 0.4673 - C 3 Y, SHELL 17, AO 74 0.4639 - C 2 Y, SHELL 11, AO 49 0.4624 - H 4 X, SHELL 25, AO 99 0.4607 - CU 1 YZ, SHELL 7, AO 29 0.4450 - CU 1 XY, SHELL 7, AO 27 0.4407 - C 2 Z, SHELL 11, AO 50 0.4374 - C 3 Z, SHELL 17, AO 75 0.4106 - C 3 X, SHELL 17, AO 73 0.4104 - C 7 Y, SHELL 55, AO 178 0.4068 - H 8 X, SHELL 63, AO 203 0.4009 - I 6 YZ, SHELL 52, AO 168 0.4001 - I 6 Y, SHELL 40, AO 119 0.4001 - I 6 Z, SHELL 40, AO 120 0.4001 - I 9 Z, SHELL 74, AO 218 0.4001 - I 9 X, SHELL 74, AO 216 0.4001 - I 9 Y, SHELL 74, AO 217 0.4000 - I 6 X, SHELL 40, AO 118 0.3961 - C 7 Z, SHELL 55, AO 179 0.3948 - I 9 XZ, SHELL 86, AO 265 0.3931 - C 7 X, SHELL 55, AO 177 0.3868 - CU 1 Y, SHELL 3, AO 8 0.3848 - C 2 X, SHELL 11, AO 48 0.3797 - I 9 YZ, SHELL 86, AO 266 0.3753 - I 6 XY, SHELL 52, AO 166 0.3743 - H 8 Z, SHELL 63, AO 205 0.3720 - I 9 XY, SHELL 86, AO 264 0.3693 - CU ZZZ, SHELL 9, AO 38 0.3687 - I 6 XZ, SHELL 52, AO 167 0.3679 - CU XXX, SHELL 9, AO 36 0.3598 - H 5 Z, SHELL 29, AO 107 0.3589 - I 6 YZ, SHELL 50, AO 156 0.3586 - I 9 XZ, SHELL 84, AO 253 0.3580 - I 9 YZ, SHELL 84, AO 254 0.3578 - I 6 XY, SHELL 50, AO 154 0.3577 - I 9 XY, SHELL 84, AO 252 0.3576 - I 6 XZ, SHELL 50, AO 155 0.3564 - I 9 YZ, SHELL 87, AO 272 0.3465 - H 8 S, SHELL 60, AO 200 0.3463 - I 6 S, SHELL 30, AO 108 0.3463 - I 9 S, SHELL 64, AO 206 0.3449 - H 4 S, SHELL 22, AO 96 0.3448 - H 5 S, SHELL 26, AO 102 0.3442 - I 6 XY, SHELL 53, AO 172 0.3273 - I 6 YZ, SHELL 51, AO 162 0.3263 - I 9 XZ, SHELL 85, AO 259 0.3236 - I 9 YZ, SHELL 85, AO 260 0.3227 - I 6 XY, SHELL 51, AO 160 0.3223 - I 9 XY, SHELL 85, AO 258 0.3217 - I 6 XZ, SHELL 51, AO 161 0.3159 - CU YYY, SHELL 9, AO 37 0.3001 - I 9 XY, SHELL 87, AO 270 0.2854 - H 4 Y, SHELL 25, AO 100 0.2600 - H 4 Z, SHELL 25, AO 101 0.2382 - I 6 XZ, SHELL 53, AO 173 0.2289 - H 8 Y, SHELL 63, AO 204 0.2158 - H 5 X, SHELL 29, AO 105 0.1826 - C 2 YZ, SHELL 15, AO 70 0.1733 - I 6 Z, SHELL 48, AO 144 0.1677 - I 6 Y, SHELL 48, AO 143 0.1630 - CU 1 XZ, SHELL 8, AO 34 0.1525 - CU 1 S, SHELL 2, AO 2 0.1462 - C 3 S, SHELL 16, AO 71 0.1452 - C 2 S, SHELL 10, AO 46 0.1448 - C 7 S, SHELL 54, AO 175 0.1312 - I 9 Z, SHELL 82, AO 242 0.1178 - C 2 Y, SHELL 12, AO 53 0.1162 - C 3 Y, SHELL 18, AO 78 0.1157 - I 9 X, SHELL 82, AO 240 0.1022 - C 2 XY, SHELL 15, AO 68 0.1011 - C 7 XY, SHELL 59, AO 197 0.9571E-01 - CU 1 Z, SHELL 5, AO 17 0.8862E-01 - I 6 Y, SHELL 41, AO 122 0.8862E-01 - I 6 Z, SHELL 41, AO 123 0.8862E-01 - I 9 Z, SHELL 75, AO 221 0.8861E-01 - I 9 X, SHELL 75, AO 219 0.8858E-01 - I 9 Y, SHELL 75, AO 220 0.8850E-01 - I 6 X, SHELL 41, AO 121 0.8828E-01 - C 7 XZ, SHELL 59, AO 198 0.8746E-01 - C 7 YZ, SHELL 59, AO 199 0.8601E-01 - I 9 Y, SHELL 82, AO 241 0.8312E-01 - I 6 X, SHELL 48, AO 142 0.7259E-01 - CU 1 X, SHELL 5, AO 15 0.6408E-01 - C 3 Z, SHELL 18, AO 79 0.6205E-01 - C 2 XZ, SHELL 15, AO 69 0.5746E-01 - CU 1 YZ, SHELL 8, AO 35 0.5666E-01 - H 8 S, SHELL 62, AO 202 0.5661E-01 - C 7 Y, SHELL 56, AO 182 0.5594E-01 - C 2 Z, SHELL 12, AO 54 0.5431E-01 - CU 1 YY, SHELL 7, AO 25 0.5299E-01 - C 3 YZ, SHELL 21, AO 95 0.5285E-01 - C 2 XX, SHELL 14, AO 59 0.5281E-01 - I 6 Y, SHELL 47, AO 140 0.5251E-01 - C 3 ZZ, SHELL 20, AO 86 0.5239E-01 - C 3 XX, SHELL 20, AO 84 0.5213E-01 - C 7 ZZ, SHELL 58, AO 190 0.5207E-01 - C 2 ZZ, SHELL 14, AO 61 0.5193E-01 - C 3 YY, SHELL 20, AO 85 0.5165E-01 - C 7 YY, SHELL 58, AO 189 0.5165E-01 - C 7 XX, SHELL 58, AO 188 0.5145E-01 - C 2 YY, SHELL 14, AO 60 0.5104E-01 - CU 1 XX, SHELL 7, AO 24 0.5033E-01 - CU 1 ZZ, SHELL 7, AO 26 0.5026E-01 - C 3 XY, SHELL 21, AO 93 0.4979E-01 - I 9 Z, SHELL 81, AO 239 0.4783E-01 - H 4 S, SHELL 24, AO 98 0.4727E-01 - I 6 Y, SHELL 46, AO 137 0.4727E-01 - H 5 S, SHELL 28, AO 104 0.4706E-01 - I 6 Z, SHELL 46, AO 138 0.4698E-01 - C 7 Z, SHELL 56, AO 183 0.4696E-01 - I 6 Z, SHELL 47, AO 141 0.4640E-01 - I 9 Z, SHELL 80, AO 236 0.4609E-01 - C 7 X, SHELL 56, AO 181 0.4576E-01 - C 3 X, SHELL 18, AO 77 0.4516E-01 - I 9 X, SHELL 80, AO 234 0.4514E-01 - I 9 X, SHELL 81, AO 237 0.4464E-01 - CU 1 XY, SHELL 8, AO 33 0.4464E-01 - I 6 Y, SHELL 45, AO 134 0.4459E-01 - I 6 Z, SHELL 45, AO 135 0.4446E-01 - I 9 Z, SHELL 79, AO 233 0.4417E-01 - I 9 X, SHELL 79, AO 231 0.4331E-01 - I 9 Y, SHELL 79, AO 232 0.4313E-01 - CU 1 Y, SHELL 5, AO 16 0.4180E-01 - C 3 S, SHELL 17, AO 72 0.4146E-01 - CU 1 S, SHELL 5, AO 14 0.4126E-01 - C 2 S, SHELL 11, AO 47 0.4124E-01 - I 9 Y, SHELL 80, AO 235 0.4114E-01 - I 6 X, SHELL 45, AO 133 0.4101E-01 - C 7 S, SHELL 55, AO 176 0.3816E-01 - I 6 Y, SHELL 44, AO 131 0.3815E-01 - I 6 Z, SHELL 44, AO 132 0.3811E-01 - I 9 Z, SHELL 78, AO 230 0.3802E-01 - I 9 X, SHELL 78, AO 228 0.3777E-01 - I 9 Y, SHELL 78, AO 229 0.3707E-01 - I 6 X, SHELL 44, AO 130 0.3571E-01 - I 6 Y, SHELL 42, AO 125 0.3571E-01 - I 6 Z, SHELL 42, AO 126 0.3570E-01 - I 9 Z, SHELL 76, AO 224 0.3569E-01 - I 9 X, SHELL 76, AO 222 0.3566E-01 - I 9 Y, SHELL 76, AO 223 0.3557E-01 - I 6 X, SHELL 42, AO 124 0.3544E-01 - I 6 X, SHELL 46, AO 136 0.3253E-01 - CU 1 Z, SHELL 4, AO 13 0.3247E-01 - I 9 Y, SHELL 81, AO 238 0.3240E-01 - I 6 Y, SHELL 43, AO 128 0.3240E-01 - I 6 Z, SHELL 43, AO 129 0.3238E-01 - I 9 Z, SHELL 77, AO 227 0.3236E-01 - I 9 X, SHELL 77, AO 225 0.3229E-01 - I 9 Y, SHELL 77, AO 226 0.3209E-01 - I 6 X, SHELL 43, AO 127 0.2956E-01 - C 2 X, SHELL 12, AO 52 0.2367E-01 - H 8 S, SHELL 61, AO 201 0.2350E-01 - H 4 S, SHELL 23, AO 97 0.2347E-01 - H 5 S, SHELL 27, AO 103 0.2215E-01 - CU 1 X, SHELL 4, AO 11 0.2128E-01 - C 3 XZ, SHELL 21, AO 94 0.2027E-01 - C 2 YY, SHELL 15, AO 66 0.1923E-01 - C 7 Y, SHELL 57, AO 186 0.1910E-01 - C 3 YY, SHELL 21, AO 91 0.1802E-01 - C 2 ZZ, SHELL 15, AO 67 0.1792E-01 - I 6 YY, SHELL 53, AO 170 0.1779E-01 - I 6 ZZ, SHELL 53, AO 171 0.1775E-01 - I 6 S, SHELL 31, AO 109 0.1775E-01 - I 9 S, SHELL 65, AO 207 0.1719E-01 - C 2 Y, SHELL 13, AO 57 0.1666E-01 - I 6 X, SHELL 47, AO 139 0.1533E-01 - C 7 YY, SHELL 59, AO 195 0.1524E-01 - C 7 XX, SHELL 59, AO 194 0.1510E-01 - C 7 ZZ, SHELL 59, AO 196 0.1464E-01 - I 9 ZZ, SHELL 87, AO 269 0.1453E-01 - I 9 XX, SHELL 87, AO 267 0.1437E-01 - CU 1 ZZ, SHELL 8, AO 32 0.1372E-01 - I 9 YY, SHELL 87, AO 268 0.1340E-01 - I 6 XX, SHELL 53, AO 169 0.1310E-01 - I 6 S, SHELL 39, AO 117 0.1274E-01 - CU 1 XX, SHELL 8, AO 30 0.1258E-01 - C 7 Z, SHELL 57, AO 187 0.1253E-01 - C 7 X, SHELL 57, AO 185 0.1228E-01 - CU 1 Y, SHELL 4, AO 12 0.1223E-01 - C 3 ZZ, SHELL 21, AO 92 0.1201E-01 - C 2 XX, SHELL 15, AO 65 0.9884E-02 - C 3 XX, SHELL 21, AO 90 0.9380E-02 - CU 1 ZZ, SHELL 6, AO 20 0.9380E-02 - CU 1 XX, SHELL 6, AO 18 0.9371E-02 - CU 1 YY, SHELL 6, AO 19 0.8860E-02 - CU 1 YY, SHELL 8, AO 31 0.7134E-02 - I 6 XX, SHELL 52, AO 163 0.7027E-02 - I 6 ZZ, SHELL 52, AO 165 0.7023E-02 - I 6 YY, SHELL 52, AO 164 0.6693E-02 - I 9 YY, SHELL 86, AO 262 0.6668E-02 - I 9 XX, SHELL 86, AO 261 0.6663E-02 - I 9 ZZ, SHELL 86, AO 263 0.6406E-02 - I 9 S, SHELL 73, AO 215 0.5214E-02 - C 3 Y, SHELL 19, AO 82 0.4711E-02 - I 6 S, SHELL 33, AO 111 0.4710E-02 - I 9 S, SHELL 67, AO 209 0.4523E-02 - C 7 S, SHELL 56, AO 180 0.4418E-02 - C 3 S, SHELL 18, AO 76 0.4122E-02 - C 2 Z, SHELL 13, AO 58 0.3950E-02 - C 2 S, SHELL 12, AO 51 0.2232E-02 - CU 1 S, SHELL 4, AO 10 0.1906E-02 - CU 1 S, SHELL 3, AO 6 0.1702E-02 - I 6 S, SHELL 38, AO 116 0.1617E-02 - C 3 Z, SHELL 19, AO 83 0.1601E-02 - I 9 S, SHELL 72, AO 214 0.1382E-02 - C 2 X, SHELL 13, AO 56 0.1171E-02 - I 6 S, SHELL 32, AO 110 0.1171E-02 - I 9 S, SHELL 66, AO 208 0.1126E-02 - C 3 X, SHELL 19, AO 81 0.6193E-03 - C 7 S, SHELL 57, AO 184 0.5096E-03 - I 6 S, SHELL 37, AO 115 0.5040E-03 - I 9 S, SHELL 71, AO 213 0.3432E-03 - C 3 S, SHELL 19, AO 80 0.2710E-03 - I 6 XX, SHELL 49, AO 145 0.2710E-03 - I 6 ZZ, SHELL 49, AO 147 0.2710E-03 - I 6 YY, SHELL 49, AO 146 0.2709E-03 - I 9 YY, SHELL 83, AO 244 0.2709E-03 - I 9 XX, SHELL 83, AO 243 0.2709E-03 - I 9 ZZ, SHELL 83, AO 245 0.2604E-03 - C 2 S, SHELL 13, AO 55 0.3834E-04 - I 6 YY, SHELL 51, AO 158 0.3834E-04 - I 6 ZZ, SHELL 51, AO 159 0.3833E-04 - I 6 XX, SHELL 51, AO 157 0.3817E-04 - I 9 ZZ, SHELL 85, AO 257 0.3817E-04 - I 9 XX, SHELL 85, AO 255 0.3817E-04 - I 9 YY, SHELL 85, AO 256 0.2606E-04 - I 6 YY, SHELL 50, AO 152 0.2606E-04 - I 6 ZZ, SHELL 50, AO 153 0.2605E-04 - I 6 XX, SHELL 50, AO 151 0.2601E-04 - I 9 ZZ, SHELL 84, AO 251 0.2601E-04 - I 9 XX, SHELL 84, AO 249 0.2601E-04 - I 9 YY, SHELL 84, AO 250 0.3665E-05 - I 6 S, SHELL 34, AO 112 0.3654E-05 - I 9 S, SHELL 68, AO 210 0.1854E-05 - I 6 S, SHELL 36, AO 114 0.1848E-05 - I 9 S, SHELL 70, AO 212 0.5244E-06 - I 6 S, SHELL 35, AO 113 0.5230E-06 - I 9 S, SHELL 69, AO 211 YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST. ------------------------------------------------------------------------------ SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 27 ORBITALS ARE OCCUPIED ( 7 CORE ORBITALS). 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A 32=A 33=A 34=A 35=A 36=A 37=A ...... END OF INITIAL ORBITAL SELECTION ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.36 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.36 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 99.48%, TOTAL = 111.64% -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. SCHWARZ INEQUALITY OVERHEAD: 28361 INTEGRALS, CPU TIME= 0.01 ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.01 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 75.84%, TOTAL = 111.07% ------------------------------------- ---- POLARISABLE CONTINUUM MODEL ---- ---- UNIVERSITY OF PISA ---- ------------------------------------- MEMORY USED TO GENERATE CAVITY= 3658047 -- CENTER OF CHARGE -- X = 0.5899 A Y = 0.6419 A Z = -0.4295 A PCMAnalyze: performing pass # 1 PCMAnalyze: search completed TOTAL NUMBER OF SPHERES= 15 SPHERE CENTER (X,Y,Z) (A) RADIUS (A) AREA(A*A) 1 0.882378172 1.309857158 -0.039960390 1.680000000 7.174436066 2 -0.388766085 -0.061299898 -0.502533523 2.040000000 11.262417461 3 0.619910852 -0.318263233 -1.212043373 2.040000000 11.281041813 4 1.858222051 -0.116153758 -2.934261632 1.440000000 8.368707992 5 2.554522882 -1.112363589 -1.628057716 1.440000000 8.195538152 6 -2.289437987 -0.339208897 0.229905790 2.376000000 56.203693666 7 1.618171599 -0.849739800 -2.147071717 2.040000000 12.426628978 8 1.221758086 -1.760875182 -2.630420308 1.440000000 9.444172114 9 2.054643143 3.216791015 0.902840767 2.376000000 58.222136238 10 1.938359527 1.243648185 -1.368769356 1.132262149 1.904147475 11 2.351004706 0.650183642 -0.597642191 1.145965940 1.959516048 12 1.904232849 0.664574247 -2.035436868 1.137752095 2.069739600 13 1.972486206 1.822722124 -0.702101844 1.316243323 2.660841639 14 2.438180932 -0.104796668 -1.039016708 1.149100626 2.138027491 15 2.263828480 1.405163951 -0.156267675 1.329571816 2.751916032 TOTAL NUMBER OF TESSERAE= 423 SURFACE AREA= 196.06296077(A**2) CAVITY VOLUME= 181.68123974 (A**3) TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.19 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.19 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 99.51%, TOTAL = 108.91% THE SOLUTE IS ENCLOSED IN ONE CAVITY ..... DONE CHECKING SEPARATION ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 108.90% ..... DONE GENERATING CAVITY ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 108.90% **** NEW CAVITY - POLYGEN ***** TOTAL NUMBER OF TESSERAE 423 SURFACE AREA 196.06296081 (A**2) BEST ESTIMATE OF NUCLEAR CHARGE 53.96819 ..... DONE FORMING ESCAPED CHARGE CAVITY ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 4.78 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 4.78 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 100.03%, TOTAL = 101.59% ..... DONE GENERATING -D- INVERSE MATRIX ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.23 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.23 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 97.88%, TOTAL = 101.44% EXTENDED BASIS SET DIMENSION: 272 ..... DONE WITH DISPERSION SETUP ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 11.66 , TOTAL = 17.8 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 11.67 , TOTAL = 17.7 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 99.95%, TOTAL = 100.46% ESTIMATE OF NUCLEAR CHARGE 53.96819 NUCLEAR APPARENT CHARGE -46.13408 THEORETICAL -46.87599 RENORMALIZED -46.87599 ..... DONE WITH ELECTRIC FIELD INTEGRALS ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 1.26 , TOTAL = 19.0 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 1.26 , TOTAL = 19.0 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 100.20%, TOTAL = 100.44% ..... DONE WITH INDUCED NUCLEAR CHARGES ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.00 , TOTAL = 19.0 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 19.0 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.44% NUCLEI-NUCLEAR CHARGE POLARIZATION ADJUSTMENT TO VNN= -210.0443440931 -------------------------- R-PBEPW91 SCF CALCULATION -------------------------- NUCLEAR ENERGY = 235.6303138278 MAXIT = 200 NPUNCH= 2 EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY CONV= 2.00E-05 MEMORY REQUIRED FOR SCF STEP= 2543508 WORDS. XC FUNCTIONAL: PBE 96 EXCHANGE, PERDEW 91 NONLOCAL + PW 91 LOCAL CORRELATION DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T SCHWARZ INEQUALITY OVERHEAD: 28361 INTEGRALS, CPU TIME= 0.02 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 0 -327.181128158 -327.181128158 3.046042046 55.718654516 255878802 8361697 * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -331.413692502 -4.232564345 1.277722282 0.331955683 269845317 8207285 3 2 0 -326.208269734 5.205422769 1.571174092 0.562031508 270752340 8225297 4 3 0 -333.973974831 -7.765705097 0.470232101 0.117022373 266999615 8287633 5 4 0 -334.100309906 -0.126335075 0.161285639 0.112274197 259951489 8392982 6 5 0 -334.480433805 -0.380123899 0.132039270 0.029837568 249010076 8605086 7 6 0 -334.520230601 -0.039796796 0.048533387 0.031240757 250416185 8592297 8 7 0 -334.547379991 -0.027149390 0.024233224 0.010371146 235382183 8855888 9 8 0 -334.552412515 -0.005032524 0.013513294 0.007903944 228955599 8944865 10 9 0 -334.553075960 -0.000663446 0.008492104 0.003076114 222220500 9072323 11 10 0 -334.553355800 -0.000279839 0.001662258 0.000929603 207533033 9334031 12 11 0 -334.553383502 -0.000027702 0.000543745 0.000216750 192768225 9605696 13 12 0 -334.553385755 -0.000002253 0.000212298 0.000042712 179834616 9825031 14 13 0 -334.553385782 -0.000000027 0.000059929 0.000014446 155814765 10212716 15 14 0 -334.553385796 -0.000000014 0.000021192 0.000006305 138201217 10529051 16 15 0 -334.553385799 -0.000000003 0.000018539 0.000002603 126878037 10722723 17 16 0 -334.553385790 0.000000010 0.000021231 0.000001114 112231049 10954804 ******************************* INTRODUCTION OF THE SOLVENT TRANSITION FREQUENCY: 0.7889085036847916 NUCLEI-NUCLEAR POLARIZATION CHARGE INTERACTION = -210.0443440931 TOTAL NUCLEAR ENERGY = 25.5859697347 * * * INITIATING DIIS PROCEDURE * * * 1 17 0 -334.579820604 -0.026434815 0.049096191 0.003100919 137779800 10515545 2 18 0 -334.580206346 -0.000385741 0.013144106 0.004447113 263221052 8332077 3 19 0 -334.580992172 -0.000785826 0.013804893 0.002169476 237941692 8809679 4 20 0 -334.581168509 -0.000176337 0.003147144 0.002602742 244137620 8689732 5 21 0 -334.581330984 -0.000162475 0.001182349 0.000997864 229502444 8961118 6 22 0 -334.581374522 -0.000043538 0.000829885 0.000350521 219524990 9141728 7 23 0 -334.581380664 -0.000006142 0.000270422 0.000128467 212064580 9264184 8 24 0 -334.581376297 0.000004367 0.000130739 0.000036041 198548792 9483875 9 25 0 -334.581376094 0.000000203 0.000016140 0.000006301 183214461 9774803 10 26 0 -334.581376083 0.000000011 0.000004881 0.000003189 191507472 9609839 ---------------DISABLING FDIFF OPTION--------------- * * * INITIATING DIIS PROCEDURE * * * 11 27 0 -334.581376069 0.000000014 0.000159314 0.000007776 264235875 8322024 12 28 0 -334.581376069 0.000000000 0.000005697 0.000001802 264236087 8322010 13 29 0 -334.581376048 0.000000021 0.000003740 0.000004309 264236096 8322008 ----------------- DENSITY CONVERGED 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-0.000728 -0.000025 174 I 6 YZ -0.000236 -0.000034 175 C 7 S 0.000013 -0.000002 176 C 7 S -0.000033 0.000002 177 C 7 X -0.000001 0.000006 178 C 7 Y 0.000062 -0.000003 179 C 7 Z 0.000053 -0.000005 180 C 7 S 0.000463 -0.000036 181 C 7 X -0.000081 -0.000057 182 C 7 Y -0.000162 -0.000136 183 C 7 Z -0.000102 -0.000072 184 C 7 S -0.009886 -0.000936 185 C 7 X 0.002489 -0.000949 186 C 7 Y -0.000570 -0.001353 187 C 7 Z -0.001858 -0.000453 188 C 7 XX 0.000042 -0.000069 189 C 7 YY -0.000050 0.000025 190 C 7 ZZ -0.000050 0.000000 191 C 7 XY 0.000034 -0.000002 192 C 7 XZ -0.000057 0.000045 193 C 7 YZ 0.000028 0.000019 194 C 7 XX 0.000128 0.000086 195 C 7 YY -0.000053 0.000060 196 C 7 ZZ 0.000168 -0.000174 197 C 7 XY -0.000198 0.000251 198 C 7 XZ 0.000032 -0.000108 199 C 7 YZ -0.000375 0.000290 200 H 8 S -0.000050 0.000147 201 H 8 S 0.000846 -0.001242 202 H 8 S 0.000118 0.000386 203 H 8 X 0.000066 -0.000011 204 H 8 Y 0.000070 -0.000138 205 H 8 Z 0.000011 -0.000102 206 I 9 S 0.160051 1.618042 207 I 9 S -0.281591 -2.846799 208 I 9 S -0.439775 -4.446074 209 I 9 S -0.041924 -0.423743 210 I 9 S -7.544896 -76.324566 211 I 9 S 24.076777 243.523822 212 I 9 S -11.556396-116.897448 213 I 9 S 0.606102 6.119392 214 I 9 S -0.005032 -0.059995 215 I 9 S -0.001287 -0.039313 216 I 9 X 0.000008 0.000016 217 I 9 Y 0.000004 0.000028 218 I 9 Z -0.000001 0.000015 219 I 9 X -0.000038 -0.000080 220 I 9 Y -0.000019 -0.000141 221 I 9 Z 0.000004 -0.000073 222 I 9 X 0.000100 0.000211 223 I 9 Y 0.000049 0.000371 224 I 9 Z -0.000010 0.000192 225 I 9 X -0.000165 -0.000350 226 I 9 Y -0.000082 -0.000617 227 I 9 Z 0.000017 -0.000319 228 I 9 X 0.000262 0.000563 229 I 9 Y 0.000131 0.000991 230 I 9 Z -0.000026 0.000512 231 I 9 X -0.000406 -0.000905 232 I 9 Y -0.000207 -0.001588 233 I 9 Z 0.000038 -0.000819 234 I 9 X 0.000750 0.001832 235 I 9 Y 0.000404 0.003192 236 I 9 Z -0.000052 0.001641 237 I 9 X -0.001205 -0.003362 238 I 9 Y -0.000712 -0.005789 239 I 9 Z 0.000033 -0.002957 240 I 9 X 0.000964 0.003361 241 I 9 Y 0.000161 0.005761 242 I 9 Z -0.000353 0.002934 243 I 9 XX -1.282292 -12.963732 244 I 9 YY -1.282286 -12.963722 245 I 9 ZZ -1.282288 -12.963735 246 I 9 XY 0.000001 0.000012 247 I 9 XZ 0.000004 0.000006 248 I 9 YZ 0.000000 0.000010 249 I 9 XX -3.758608 -38.011873 250 I 9 YY -3.758626 -38.011906 251 I 9 ZZ -3.758619 -38.011866 252 I 9 XY -0.000003 -0.000037 253 I 9 XZ -0.000011 -0.000017 254 I 9 YZ -0.000001 -0.000032 255 I 9 XX 2.400745 24.289050 256 I 9 YY 2.400785 24.289129 257 I 9 ZZ 2.400769 24.289034 258 I 9 XY 0.000007 0.000089 259 I 9 XZ 0.000025 0.000041 260 I 9 YZ 0.000002 0.000077 261 I 9 XX -0.039671 -0.396304 262 I 9 YY -0.039747 -0.396475 263 I 9 ZZ -0.039713 -0.396269 264 I 9 XY -0.000018 -0.000191 265 I 9 XZ -0.000050 -0.000090 266 I 9 YZ -0.000005 -0.000165 267 I 9 XX 0.002369 0.030892 268 I 9 YY 0.002537 0.031546 269 I 9 ZZ 0.002410 0.030770 270 I 9 XY 0.000105 0.000721 271 I 9 XZ 0.000122 0.000350 272 I 9 YZ 0.000041 0.000613 WARNING! THIS VERSION OF FIREFLY IS PROBABLY OUTDATED! PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF DFT CALCULATION ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 119.71 , TOTAL = 138.8 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 118.83 , TOTAL = 137.8 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 100.74%, TOTAL = 100.70% ------------------------------------ properties for the R-PBEPW91 density ------------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -593.0874812994 TWO ELECTRON ENERGY = 232.9201355171 NUCLEAR REPULSION ENERGY = 25.5859697347 ------------------ TOTAL ENERGY = -334.5813760476 ELECTRON-ELECTRON POTENTIAL ENERGY = 232.9201355171 NUCLEUS-ELECTRON POTENTIAL ENERGY = -841.7275660535 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 25.5859697347 ------------------ TOTAL POTENTIAL ENERGY = -583.2214608017 TOTAL KINETIC ENERGY = 248.6400847542 VIRIAL RATIO (V/T) = 2.3456453587 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000037 -0.000204 -0.000013 1.836345 1.987384 2 2.008492 -0.001710 0.000733 0.128784 0.015383 3 -0.008701 2.007121 -0.001312 0.034040 -0.004492 4 0.000014 -0.000001 -0.001277 -0.000016 0.000022 5 0.000013 0.000000 -0.001277 -0.000005 0.000023 6 -0.000098 -0.000018 0.000002 0.000404 0.000200 7 0.000229 -0.005148 2.004340 -0.000031 0.000008 8 0.000016 -0.000037 -0.001195 0.000023 0.000004 9 -0.000002 -0.000002 0.000000 0.000455 0.001467 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.998167 2.000030 0.073446 0.003528 0.042652 2 -0.000988 0.000001 0.789556 0.284788 0.271246 3 0.002756 -0.000027 0.671708 0.136024 0.398795 4 -0.000018 -0.000001 0.024909 0.064608 0.058074 5 -0.000019 -0.000001 0.024944 0.064628 0.058217 6 -0.000035 -0.000005 0.138960 0.823755 0.787225 7 0.000138 -0.000003 0.248530 0.556914 0.325177 8 -0.000001 0.000000 0.027062 0.065660 0.054481 9 0.000000 0.000006 0.000886 0.000096 0.004133 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.063930 0.037607 0.103423 0.033429 0.021671 2 0.003987 0.330796 0.371756 0.433319 0.081753 3 0.001797 0.437317 0.319894 0.259402 0.259632 4 0.000168 0.085298 0.100166 0.011348 0.348917 5 0.000176 0.084608 0.114182 0.017421 0.323777 6 0.000921 0.288323 0.333267 0.396156 0.005240 7 0.000891 0.631327 0.563879 0.538200 0.954043 8 0.000096 0.104463 0.085212 0.309404 0.004966 9 1.928034 0.000261 0.008220 0.001320 0.000001 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.419920 0.335169 1.316780 0.888032 0.859797 2 0.612831 0.693629 0.072643 0.059934 0.025612 3 0.245900 0.344121 0.061478 0.087346 0.023630 4 0.047071 0.070632 0.001227 0.001698 0.002315 5 0.058039 0.065311 0.001702 0.002298 0.002089 6 0.162996 0.373174 0.249237 0.355912 0.952882 7 0.231106 0.112166 0.015297 0.020731 0.003509 8 0.128563 0.000686 0.017931 0.020520 0.000035 9 0.093573 0.005112 0.263704 0.563529 0.130131 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.109593 1.930902 0.842815 0.397061 1.591351 2 0.023369 0.002706 0.079190 0.179494 -0.012415 3 0.077824 0.028860 0.089565 0.269794 0.087226 4 0.002334 0.002604 0.002804 0.019813 0.000697 5 0.002869 0.002417 0.003361 0.018540 0.000673 6 0.685896 0.000810 0.370579 0.547434 0.125995 7 0.010154 0.004322 0.007911 0.021311 0.012111 8 0.014879 0.000028 0.003567 0.000093 0.014593 9 0.073081 0.027351 0.600207 0.546459 0.179770 26 27 2.000000 2.000000 1 0.180490 0.524625 2 0.042118 0.070186 3 0.010796 0.099120 4 0.000110 0.006859 5 0.000139 0.006410 6 0.070604 0.046004 7 0.002745 0.005039 8 0.002638 0.000015 9 1.690358 1.241741 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 CU 1 S -0.00002 0.00000 2 CU 1 S 0.01195 0.02001 3 CU 1 X -0.00842 0.05531 4 CU 1 Y -0.00847 0.05555 5 CU 1 Z -0.00840 0.05523 6 CU 1 S 2.70702 0.77969 7 CU 1 X 1.95996 1.75527 8 CU 1 Y 1.95960 1.75811 9 CU 1 Z 1.96096 1.75513 10 CU 1 S 0.45044 0.21044 11 CU 1 X 0.06544 0.11577 12 CU 1 Y 0.10729 0.18670 13 CU 1 Z 0.06570 0.09550 14 CU 1 S 0.12055 0.14896 15 CU 1 X 0.01873 0.10077 16 CU 1 Y -0.00757 0.10129 17 CU 1 Z 0.01541 0.08279 18 CU 1 XX 0.51939 1.10297 19 CU 1 YY 0.55511 1.15761 20 CU 1 ZZ 0.54300 1.12284 21 CU 1 XY 1.13944 1.10727 22 CU 1 XZ 1.23670 1.20247 23 CU 1 YZ 1.16909 1.13695 24 CU 1 XX 0.41842 0.49585 25 CU 1 YY 0.38882 0.47686 26 CU 1 ZZ 0.43193 0.50964 27 CU 1 XY 0.59872 0.60668 28 CU 1 XZ 0.61903 0.63735 29 CU 1 YZ 0.60476 0.61387 30 CU 1 XX 0.12930 0.22380 31 CU 1 YY 0.12764 0.25208 32 CU 1 ZZ 0.12468 0.20536 33 CU 1 XY 0.13454 0.19329 34 CU 1 XZ 0.12675 0.16037 35 CU 1 YZ 0.13153 0.18784 36 CU XXX 0.03486 0.10491 37 CU YYY 0.04301 0.11331 38 CU ZZZ 0.03203 0.10266 39 CU XXY 0.01455 0.05344 40 CU XXZ 0.01141 0.04759 41 CU YYX 0.01432 0.05290 42 CU YYZ 0.01385 0.05197 43 CU ZZX 0.01095 0.04700 44 CU ZZY 0.01331 0.05085 45 CU XYZ 0.00067 0.00172 46 C 2 S 1.10900 1.04277 47 C 2 S 0.86181 0.90234 48 C 2 X 0.20571 0.19594 49 C 2 Y 0.20340 0.19789 50 C 2 Z 0.21776 0.21129 51 C 2 S 0.89863 0.29573 52 C 2 X 0.43301 0.44345 53 C 2 Y 0.46896 0.42775 54 C 2 Z 0.46792 0.45649 55 C 2 S 0.69428 0.20562 56 C 2 X -0.00142 0.30273 57 C 2 Y 0.36828 0.33434 58 C 2 Z 0.27803 0.33111 59 C 2 XX 0.01434 0.13288 60 C 2 YY -0.00018 0.10276 61 C 2 ZZ 0.00412 0.11165 62 C 2 XY 0.00337 0.00324 63 C 2 XZ 0.00366 0.00432 64 C 2 YZ 0.00127 0.00127 65 C 2 XX 0.17511 0.20538 66 C 2 YY 0.04047 0.08632 67 C 2 ZZ 0.05949 0.10921 68 C 2 XY 0.02701 0.07965 69 C 2 XZ 0.02119 0.07112 70 C 2 YZ 0.01197 0.03382 71 C 3 S 1.10897 1.04263 72 C 3 S 0.86210 0.90132 73 C 3 X 0.24005 0.23209 74 C 3 Y 0.18412 0.17858 75 C 3 Z 0.20756 0.20113 76 C 3 S 0.84817 0.28583 77 C 3 X 0.51061 0.47478 78 C 3 Y 0.44379 0.38340 79 C 3 Z 0.47059 0.42477 80 C 3 S 0.28093 0.17434 81 C 3 X 0.04260 0.25859 82 C 3 Y 0.29645 0.28216 83 C 3 Z 0.20955 0.27821 84 C 3 XX 0.01657 0.12859 85 C 3 YY 0.00044 0.10079 86 C 3 ZZ 0.00884 0.11576 87 C 3 XY 0.00236 0.00293 88 C 3 XZ 0.00366 0.00452 89 C 3 YZ 0.00215 0.00250 90 C 3 XX 0.04115 0.15357 91 C 3 YY 0.04060 0.08677 92 C 3 ZZ 0.05580 0.13237 93 C 3 XY 0.03223 0.07621 94 C 3 XZ 0.00241 0.06794 95 C 3 YZ 0.02790 0.06080 96 H 4 S 0.26967 0.25673 97 H 4 S 0.46743 0.38097 98 H 4 S 0.08942 0.15248 99 H 4 X 0.00526 0.01447 100 H 4 Y 0.00877 0.02103 101 H 4 Z 0.00982 0.02138 102 H 5 S 0.26977 0.25771 103 H 5 S 0.46751 0.38291 104 H 5 S 0.08935 0.15273 105 H 5 X 0.01186 0.02474 106 H 5 Y 0.00563 0.01528 107 H 5 Z 0.00642 0.01707 108 I 6 S 0.00000 0.00000 109 I 6 S 0.00000 0.00000 110 I 6 S 0.00000 0.00000 111 I 6 S 0.00000 0.00000 112 I 6 S -0.00029 0.00022 113 I 6 S 0.00294 0.00001 114 I 6 S 0.03874 0.00004 115 I 6 S -0.48209 0.00208 116 I 6 S 1.72393 0.47604 117 I 6 S 0.51818 0.34570 118 I 6 X 0.00000 0.00000 119 I 6 Y 0.00000 0.00000 120 I 6 Z 0.00000 0.00000 121 I 6 X 0.00000 0.00000 122 I 6 Y 0.00000 0.00000 123 I 6 Z 0.00000 0.00000 124 I 6 X 0.00002 0.00001 125 I 6 Y 0.00002 0.00001 126 I 6 Z 0.00002 0.00001 127 I 6 X -0.00027 0.00001 128 I 6 Y -0.00042 0.00001 129 I 6 Z -0.00040 0.00001 130 I 6 X 0.00349 0.00006 131 I 6 Y 0.00534 0.00008 132 I 6 Z 0.00518 0.00008 133 I 6 X -0.06662 0.00408 134 I 6 Y -0.10747 0.00768 135 I 6 Z -0.10368 0.00731 136 I 6 X 0.24916 0.22668 137 I 6 Y 0.36668 0.38289 138 I 6 Z 0.35698 0.36795 139 I 6 X 0.67097 0.52695 140 I 6 Y 1.17799 0.91777 141 I 6 Z 1.12396 0.88318 142 I 6 X 0.17373 0.27645 143 I 6 Y 0.44797 0.54016 144 I 6 Z 0.41866 0.51471 145 I 6 XX 0.00000 0.00003 146 I 6 YY 0.00000 0.00003 147 I 6 ZZ 0.00000 0.00003 148 I 6 XY 0.00000 0.00000 149 I 6 XZ 0.00000 0.00000 150 I 6 YZ 0.00000 0.00000 151 I 6 XX -0.00029 0.00004 152 I 6 YY -0.00030 0.00004 153 I 6 ZZ -0.00030 0.00004 154 I 6 XY 0.00000 0.00000 155 I 6 XZ 0.00000 0.00000 156 I 6 YZ 0.00000 0.00000 157 I 6 XX 0.00812 0.00005 158 I 6 YY 0.00820 0.00007 159 I 6 ZZ 0.00820 0.00007 160 I 6 XY 0.00000 0.00000 161 I 6 XZ 0.00000 0.00000 162 I 6 YZ 0.00000 0.00000 163 I 6 XX 0.04649 0.09007 164 I 6 YY 0.04710 0.09073 165 I 6 ZZ 0.04699 0.09061 166 I 6 XY -0.00013 0.00011 167 I 6 XZ -0.00011 0.00019 168 I 6 YZ -0.00003 0.00002 169 I 6 XX 0.01682 0.25907 170 I 6 YY -0.00624 0.25700 171 I 6 ZZ -0.00241 0.25803 172 I 6 XY 0.00945 0.01453 173 I 6 XZ 0.00996 0.01764 174 I 6 YZ 0.00161 0.00242 175 C 7 S 1.10874 1.04300 176 C 7 S 0.86223 0.90417 177 C 7 X 0.21778 0.20585 178 C 7 Y 0.22303 0.21071 179 C 7 Z 0.21645 0.20480 180 C 7 S 0.78429 0.27736 181 C 7 X 0.49669 0.46838 182 C 7 Y 0.50500 0.46841 183 C 7 Z 0.49294 0.46508 184 C 7 S 0.29669 0.19665 185 C 7 X 0.28491 0.32738 186 C 7 Y 0.31294 0.34370 187 C 7 Z 0.28755 0.32762 188 C 7 XX 0.00713 0.10741 189 C 7 YY 0.00560 0.10506 190 C 7 ZZ 0.00600 0.10585 191 C 7 XY 0.00182 0.00234 192 C 7 XZ 0.00327 0.00437 193 C 7 YZ 0.00310 0.00392 194 C 7 XX 0.04575 0.12323 195 C 7 YY 0.03466 0.10696 196 C 7 ZZ 0.04103 0.11293 197 C 7 XY 0.01065 0.03311 198 C 7 XZ 0.00807 0.04094 199 C 7 YZ 0.00859 0.05369 200 H 8 S 0.26827 0.25596 201 H 8 S 0.46737 0.38117 202 H 8 S 0.09450 0.15401 203 H 8 X 0.00548 0.01537 204 H 8 Y 0.01138 0.02468 205 H 8 Z 0.00670 0.01668 206 I 9 S 0.00000 0.00000 207 I 9 S 0.00000 0.00000 208 I 9 S 0.00000 0.00000 209 I 9 S 0.00000 0.00000 210 I 9 S -0.00011 0.00021 211 I 9 S 0.00142 0.00001 212 I 9 S 0.04158 0.00003 213 I 9 S -0.46565 0.00187 214 I 9 S 1.66127 0.46130 215 I 9 S 0.59152 0.34104 216 I 9 X 0.00000 0.00000 217 I 9 Y 0.00000 0.00000 218 I 9 Z 0.00000 0.00000 219 I 9 X 0.00000 0.00000 220 I 9 Y 0.00000 0.00000 221 I 9 Z 0.00000 0.00000 222 I 9 X 0.00002 0.00001 223 I 9 Y 0.00002 0.00001 224 I 9 Z 0.00002 0.00001 225 I 9 X -0.00037 0.00001 226 I 9 Y -0.00036 0.00001 227 I 9 Z -0.00037 0.00001 228 I 9 X 0.00473 0.00008 229 I 9 Y 0.00459 0.00008 230 I 9 Z 0.00481 0.00008 231 I 9 X -0.09527 0.00638 232 I 9 Y -0.09126 0.00600 233 I 9 Z -0.09701 0.00654 234 I 9 X 0.32146 0.33625 235 I 9 Y 0.30958 0.31671 236 I 9 Z 0.32749 0.34313 237 I 9 X 1.07747 0.84822 238 I 9 Y 1.02416 0.77725 239 I 9 Z 1.09313 0.86792 240 I 9 X 0.51031 0.56872 241 I 9 Y 0.44414 0.51633 242 I 9 Z 0.53151 0.58619 243 I 9 XX 0.00000 0.00003 244 I 9 YY 0.00000 0.00003 245 I 9 ZZ 0.00000 0.00003 246 I 9 XY 0.00000 0.00000 247 I 9 XZ 0.00000 0.00000 248 I 9 YZ 0.00000 0.00000 249 I 9 XX -0.00014 0.00004 250 I 9 YY -0.00014 0.00004 251 I 9 ZZ -0.00014 0.00004 252 I 9 XY 0.00000 0.00000 253 I 9 XZ 0.00000 0.00000 254 I 9 YZ 0.00000 0.00000 255 I 9 XX 0.00656 0.00007 256 I 9 YY 0.00656 0.00007 257 I 9 ZZ 0.00656 0.00007 258 I 9 XY 0.00000 0.00000 259 I 9 XZ 0.00000 0.00000 260 I 9 YZ 0.00000 0.00000 261 I 9 XX 0.04384 0.08629 262 I 9 YY 0.04353 0.08628 263 I 9 ZZ 0.04388 0.08619 264 I 9 XY -0.00011 0.00008 265 I 9 XZ -0.00006 0.00003 266 I 9 YZ -0.00010 0.00006 267 I 9 XX -0.00290 0.25226 268 I 9 YY 0.00571 0.25389 269 I 9 ZZ -0.00536 0.25125 270 I 9 XY 0.00577 0.00561 271 I 9 XZ 0.00276 0.00342 272 I 9 YZ 0.00481 0.00497 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 18.0854433 2 0.0171501 6.6122664 3 0.1905323 -0.3441261 5.8071289 4 -0.0031671 0.0004730 -0.0262544 0.5393988 5 -0.0037143 0.0008171 -0.0274820 -0.0263925 0.5392623 6 -0.0387407 0.3787207 -0.1174063 0.0000399 0.0000211 7 -0.0055995 -0.0784221 0.4850441 0.3881800 0.3897827 8 0.0030516 -0.0053127 -0.0203054 -0.0220342 -0.0219147 9 0.3530142 -0.0143718 -0.0075163 0.0001311 0.0001551 6 7 8 9 6 6.4947995 7 -0.0017417 4.7110135 8 0.0009451 0.3765092 0.5427544 9 -0.0008145 0.0001285 0.0000101 7.0291534 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 COPPER 18.597970 0.402030 19.295932 -0.295932 2 CARBON 6.567195 -0.567195 6.289059 -0.289059 3 CARBON 5.939615 0.060385 6.050581 -0.050581 4 HYDROGEN 0.850375 0.149625 0.847062 0.152938 5 HYDROGEN 0.850535 0.149465 0.850438 0.149562 6 IODINE 6.715823 0.284177 6.561039 0.438961 7 CARBON 6.264895 -0.264895 6.242889 -0.242889 8 HYDROGEN 0.853703 0.146297 0.847859 0.152141 9 IODINE 7.359890 -0.359890 7.015140 -0.015140 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.926 0.668 1 3 2.023 0.533 1 6 3.585 0.070 1 9 2.429 0.985 2 3 1.260 1.786 2 6 2.056 1.154 2 7 2.712 0.073 3 7 1.467 1.156 4 7 1.102 0.931 5 7 1.102 0.932 7 8 1.105 0.914 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 COPPER 2.302 2.302 0.000 2 CARBON 3.775 3.775 0.000 3 CARBON 3.560 3.560 0.000 4 HYDROGEN 0.960 0.960 0.000 5 HYDROGEN 0.960 0.960 0.000 6 IODINE 1.270 1.270 0.000 7 CARBON 4.043 4.043 0.000 8 HYDROGEN 0.964 0.964 0.000 9 IODINE 1.084 1.084 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.284720 2.283224 0.465561 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -2.967599 -5.636914 -3.047521 7.061787 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.13 , TOTAL = 138.9 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 0.13 , TOTAL = 137.9 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 102.37%, TOTAL = 100.70% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.00 , TOTAL = 138.9 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 137.9 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.70% ----------------- CAVITATION ENERGY ----------------- CREAZIONE DI UNA NUOVA CAVITA CON LE SOLE SFERE INIZIALI PER IL CALCOLO DI GCAV. CREATION OF A NEW CAVITY WITH THE ORIGINAL SPHERE SIZES FOR THE COMPUTATION OF THE CAVITATION ENERGY. MEMORY USED TO GENERATE CAVITY= 3658047 -- CENTER OF CHARGE -- X = 0.5899 A Y = 0.6419 A Z = -0.4295 A PCMAnalyze: performing pass # 1 PCMAnalyze: search completed TOTAL NUMBER OF SPHERES= 9 SPHERE CENTER (X,Y,Z) (A) RADIUS (A) AREA(A*A) 1 0.882378172 1.309857158 -0.039960390 1.400000000 11.613683886 2 -0.388766085 -0.061299898 -0.502533523 1.700000000 11.691839810 3 0.619910852 -0.318263233 -1.212043373 1.700000000 12.024024293 4 1.858222051 -0.116153758 -2.934261632 1.200000000 8.245708168 5 2.554522882 -1.112363589 -1.628057716 1.200000000 8.244432617 6 -2.289437987 -0.339208897 0.229905790 1.980000000 40.538075706 7 1.618171599 -0.849739800 -2.147071717 1.700000000 10.210786625 8 1.221758086 -1.760875182 -2.630420308 1.200000000 8.266268865 9 2.054643143 3.216791015 0.902840767 1.980000000 44.761684819 TOTAL NUMBER OF TESSERAE= 387 SURFACE AREA= 155.59650479(A**2) CAVITY VOLUME= 114.09313768 (A**3) TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.15 , TOTAL = 139.0 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 138.1 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 98.54%, TOTAL = 100.69% THE SOLUTE IS ENCLOSED IN ONE CAVITY ..... DONE CHECKING SEPARATION ..... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.00 , TOTAL = 139.0 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 138.1 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.69% ************************************ CAVITATION FREE ENERGY ************************************ PIEROTTI (SINGLE SPHERE, RADIUS FROM TOTAL VOLUME): 40.95229 KCAL/MOL CAVITATION ENERGY (ENTHALPY) = 97.09150 KCAL/MOL THERMAL EXPANSION COEF. = 0.001142 NUMERAL DENSITY = 0.007425 SOLVENT MOLECULE DIAMETER = 5.800000 ANG. CAVITY DIAMETER = 6.017558 ANG. PIEROTTI (SINGLE SPHERE, RADIUS FROM TOTAL SURFACE): 54.55560 KCAL/MOL CAVITATION ENERGY (ENTHALPY) = 130.94682 KCAL/MOL THERMAL EXPANSION COEF. = 0.001142 NUMERAL DENSITY = 0.007425 SOLVENT MOLECULE DIAMETER = 5.800000 ANG. CAVITY DIAMETER = 7.037607 ANG. CLAVERIE-PIEROTTI (SPHERE BY SPHERE, SURFACE): 64.81603 KCAL/MOL CAVITATION ENERGY (ENTHALPY) = 44.24205 KCAL/MOL THERMAL EXPANSION COEF. = 0.001142 NUMERAL DENSITY = 0.007425 SOLVENT MOLECULE DIAMETER = 5.800000 ANG. SINANOGLU (SINGLE SPHERE, RADIUS FROM TOTAL SURFACE): 1.89606 KCAL/MOL CAVITATION ENERGY (ENTHALPY) = 1.46588 KCAL/MOL MICROSCOPIC CAVITY FACTOR = 0.000000 SURFACE TENSION = 26.400000 SURFACE TENSION DERIVATIVE = 0.000000 ABSOLUTE TEMPERATURE = 298.000000 CAVITY DIAMETER = 7.037607 ANG. ---------------------------------------------- ------- RESULTS OF PCM CALCULATION ------- ---------------------------------------------- FREE ENERGY IN SOLVENT = = -334.5813760476 A.U. INTERNAL ENERGY IN SOLVENT = = -334.5514859494 A.U. DELTA INTERNAL ENERGY = = 0.0018998403 A.U. ELECTROSTATIC INTERACTION = 1/2(PB+PC) + 1/2PX + UNZ= -0.0094792218 A.U. PIEROTTI CAVITATION ENERGY = 0.1032909106 A.U. DISPERSION FREE ENERGY = -0.0346093926 A.U. REPULSION FREE ENERGY = 0.0141985162 A.U. TOTAL INTERACTION (DELTA + ES + CAV + DISP + REP) = 0.0734008125 A.U. TOTAL FREE ENERGY IN SOLVENT = -334.4780851369 A.U. PB = 419.52169387 A.U. PC = 419.79763624 A.U. PX = -419.24960037 A.U. UNZ = -210.04434409 A.U. FREE ENERGY IN SOLVENT = -209953.01 KCAL/MOL INTERNAL ENERGY IN SOLVENT = -209934.25 KCAL/MOL DELTA INTERNAL ENERGY = 1.19 KCAL/MOL ELECTROSTATIC INTERACTION = -5.95 KCAL/MOL PIEROTTI CAVITATION ENERGY = 64.82 KCAL/MOL DISPERSION FREE ENERGY = -21.72 KCAL/MOL REPULSION FREE ENERGY = 8.91 KCAL/MOL TOTAL INTERACTION = 46.06 KCAL/MOL TOTAL FREE ENERGY IN SOLVENT = -209888.19 KCAL/MOL -INTERNAL ENERGY IN SOLVENT- OMITS ES,CAV,DISP,REP -FREE ENERGY IN SOLVENT- INCLUDES ES,DISP,REP, WHICH ARE INCLUDED IN THE SELF-CONSISTENT WAVEFUNCTION. -TOTAL FREE ENERGY IN SOLVENT- ALSO INCLUDES CAV, AND IS THUS THE CORRECT TOTAL ENERGY FOR MOST PURPOSES. .... DONE PRINTING PCM SOLVENT SUMMARY .... TIMING STATISTICS ON NODE 0: CPU TIME: STEP = 0.00 , TOTAL = 139.0 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 138.1 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.69% OVERALL TIMING STATISTICS: GLOBAL CPU TIME ELAPSED = 551.0 SECONDS ( 9.2 MIN) NODE 0 WALL CLOCK TIME = 138.1 SECONDS ( 2.3 MIN) JOB CPU UTILIZATION: TOTAL = 399.04%, PER NODE AVERAGE = 99.77% 4572838 WORDS OF DYNAMIC MEMORY USED WARNING! THIS VERSION OF FIREFLY IS PROBABLY OUTDATED! PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES! EXECUTION OF FIREFLY TERMINATED NORMALLY 12:47:32 12-JUL-2017