Gaussian 09 GINC-KIMIK2069 CBGUSER 000145804 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.17629999999986 0 1 AuxInfo=1/0/N:14,13,12,16,10,8,9,7,15,11,6,2,3,4,5,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25SOOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s1;s8s9;s6s7;s7;s9s12;s8;s2s11;s14s15;s10;s12;s13;s14;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14772.inp" -scrdir="/scratch/" chk=000145804.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145804 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 14 14 15 16 3 4 5 9 15 24 25 11 22 23 8 11 12 10 14 10 13 17 15 13 18 19 16 20 16 21 1.6349 1.4557 1.4545 1.7462 1.3634 0.9726 0.9861 1.4185 1.0081 1.0124 1.4152 1.4044 1.4044 1.4044 1.4044 1.3951 1.3917 1.0882 1.3951 1.3951 1.0854 1.0864 1.3951 1.0881 1.3917 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 3 3 3 4 4 5 15 1 11 11 22 8 8 11 7 7 10 1 1 10 8 8 9 6 6 7 7 7 13 9 9 12 8 8 16 2 2 11 14 14 15 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 9 5 9 9 24 25 22 23 23 11 12 12 10 14 14 10 13 13 9 17 17 7 15 15 13 18 18 12 19 19 16 20 20 11 16 16 15 21 21 106.9557 108.0813 105.2231 120.657 107.9883 106.9495 109.1414 115.3805 122.6421 118.6844 118.6733 119.2802 119.2713 121.4486 119.2803 119.2714 121.4483 119.9788 119.9746 120.0465 120.6762 119.237 120.0852 120.9703 118.3535 120.6761 120.6836 122.817 116.4994 120.0422 121.3118 118.6441 120.6834 120.5406 118.776 121.0583 118.895 120.0467 120.0421 119.1133 120.8446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 4 5 9 3 3 4 4 5 5 24 24 22 22 23 23 11 11 12 12 8 8 12 12 8 8 11 11 7 7 14 14 7 7 10 10 1 1 13 13 1 1 10 10 6 6 7 7 7 7 18 18 8 8 20 20 2 2 11 11 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 3 3 3 9 9 9 9 9 9 15 15 11 11 11 11 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 10 10 10 10 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 25 25 25 10 13 10 13 10 13 11 16 7 15 7 15 10 14 10 14 6 15 6 15 13 18 13 18 9 17 9 17 16 20 16 20 8 17 8 17 12 19 12 19 2 16 2 16 9 19 9 19 15 21 15 21 14 21 14 21 -52.8708 175.8062 61.8103 -89.9634 89.995 23.9985 -156.0432 155.2529 -24.7888 179.9947 0.003 -0.1035 179.9246 -179.955 0.0731 179.9719 -0.0207 0.0067 -179.986 -179.9446 0.0266 0.0199 179.9911 -0.0036 -179.8874 -179.9681 0.1481 -0.0079 179.5287 179.9845 -0.4788 0.0086 179.9969 -179.9839 0.0044 179.9643 0.4316 0.006 -179.5267 -179.9611 -0.4651 -0.0028 179.4932 -0.0396 179.9519 179.9884 -0.0201 0.0016 -179.5078 179.8925 0.3832 -0.0019 180.0 -179.9904 0.0114 179.9992 -0.0027 0.0075 -179.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 136 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 7021 NPrTT= 35873 LenC2= 6253 LenP2D= 20907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.91D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00324 0.01442 0.01456 0.01768 0.01906 0.01985 0.02000 0.02012 0.02083 0.02092 0.02096 0.02105 0.02147 0.02164 0.02174 0.02177 0.02181 0.02233 0.02248 0.08843 0.10859 0.12703 0.15352 0.15900 0.15998 0.16000 0.16001 0.16009 0.16024 0.16168 0.16376 0.17400 0.19889 0.22194 0.22378 0.22742 0.24162 0.24374 0.24815 0.25097 0.25649 0.26841 0.27277 0.28682 0.35025 0.35062 0.35206 0.35307 0.35400 0.38736 0.41388 0.42126 0.42496 0.43675 0.44244 0.45091 0.45572 0.45786 0.45812 0.46132 0.46332 0.47044 0.48604 0.49998 0.51158 0.53086 0.54030 0.84162 RFO step: Lambda=-7.47929813D-08. 1 2 0.00108852 0.00000090 0.00000066 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.52239 3.05878 3.06109 3.51954 2.67035 1.86570 1.89284 2.62104 1.91503 1.92229 2.75112 2.72557 2.71391 2.70562 2.70031 2.61944 2.68485 2.06996 2.67688 2.63565 2.06966 2.06619 2.64342 2.06731 2.67795 2.07419 1.89253 1.88144 1.68188 2.10174 1.92863 1.92942 1.94543 1.87027 2.13643 2.06318 2.08351 2.07803 2.07546 2.12967 2.07566 2.10076 2.10675 2.05849 2.05739 2.16722 2.07382 2.10124 2.10801 2.15696 2.06098 2.06524 2.12505 2.10278 2.05536 2.04910 2.10287 2.13103 2.08890 2.08853 2.10575 1.99892 2.15071 2.13356 2.09987 2.09790 2.08541 1.22215 -1.07959 -3.06925 -1.63643 1.51802 0.32568 -2.80305 2.69665 -0.43208 3.14045 -0.00118 -0.01437 3.12804 3.13950 -0.00128 -3.13776 0.00077 0.01053 -3.13413 3.14138 -0.00103 -0.00712 3.13365 -0.00912 3.13137 3.13938 -0.00332 -0.00803 -3.13383 3.13663 0.01083 -0.00009 3.14152 3.13838 -0.00319 -3.12386 0.00188 0.00399 3.12973 3.12558 0.00377 -0.00229 -3.12409 -0.00016 3.14147 -3.14097 0.00065 0.00488 3.12634 -3.13564 -0.01418 -0.00031 -3.14148 3.14126 0.00009 -3.14153 -0.00035 0.00003 3.14120 0.00003 0.00011 -0.00014 0.00007 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00012 -0.00034 0.00038 0.00016 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00006 -0.00003 -0.00009 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00005 -0.00001 0.00024 0.00003 -0.00039 -0.00005 -0.00002 0.00012 -0.00012 0.00017 0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00003 -0.00002 0.00003 -0.00001 0.00003 -0.00013 0.00010 -0.00004 0.00001 0.00003 0.00004 0.00001 -0.00004 -0.00001 -0.00003 0.00004 -0.00006 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00006 -0.00004 0.00001 0.00003 0.00165 0.00151 0.00153 -0.00132 -0.00133 -0.00125 -0.00126 -0.00122 -0.00123 -0.00009 -0.00004 0.00006 -0.00003 0.00008 0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00010 -0.00001 -0.00005 0.00004 0.00005 0.00002 0.00000 -0.00003 0.00000 -0.00012 0.00000 -0.00012 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00010 -0.00001 0.00011 0.00005 0.00002 0.00004 0.00001 0.00013 0.00008 0.00005 -0.00001 -0.00006 -0.00003 -0.00004 0.00000 0.00000 -0.00003 -0.00001 -0.00004 -0.00004 -0.00001 0.00001 0.00005 0.00011 0.00010 -0.00006 0.00014 -0.00004 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00006 -0.00010 0.00010 -0.00002 -0.00012 0.00011 0.00001 -0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00009 0.00004 0.00005 -0.00003 0.00003 0.00001 -0.00003 0.00000 0.00004 -0.00001 0.00004 -0.00003 -0.00002 0.00008 -0.00006 0.00001 0.00003 -0.00004 0.00005 -0.00001 -0.00004 0.00001 -0.00004 0.00004 -0.00096 -0.00090 -0.00103 -0.00072 -0.00072 -0.00064 -0.00064 -0.00068 -0.00068 0.00013 -0.00012 -0.00013 0.00016 -0.00041 -0.00012 -0.00005 -0.00004 0.00008 0.00009 0.00024 -0.00005 0.00010 -0.00018 -0.00013 -0.00008 0.00001 0.00006 0.00000 -0.00003 -0.00001 -0.00004 0.00008 0.00006 0.00009 0.00007 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00004 0.00000 0.00004 -0.00043 -0.00018 -0.00015 0.00010 0.00009 0.00005 0.00004 0.00000 -0.00003 0.00006 -0.00001 0.00008 0.00021 0.00012 -0.00006 -0.00015 0.00017 0.00022 -0.00039 0.00052 0.00012 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00005 0.00000 0.00001 0.00007 -0.00005 -0.00010 -0.00003 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00004 0.00000 -0.00004 -0.00001 0.00029 -0.00007 -0.00029 -0.00007 -0.00013 0.00023 -0.00011 0.00012 0.00002 -0.00001 -0.00001 -0.00001 0.00005 -0.00004 -0.00002 0.00002 0.00000 -0.00006 -0.00008 0.00014 -0.00008 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00008 0.00012 -0.00005 0.00000 0.00003 -0.00003 0.00004 -0.00006 0.00003 -0.00003 -0.00004 0.00007 0.00068 0.00061 0.00050 -0.00204 -0.00205 -0.00189 -0.00190 -0.00190 -0.00191 0.00004 -0.00016 -0.00007 0.00013 -0.00033 -0.00013 -0.00002 -0.00001 0.00007 0.00007 0.00014 -0.00006 0.00005 -0.00015 -0.00008 -0.00006 0.00001 0.00003 -0.00001 -0.00015 -0.00001 -0.00015 0.00006 0.00005 0.00006 0.00005 -0.00006 0.00009 -0.00005 0.00010 0.00005 0.00006 0.00004 0.00005 -0.00030 -0.00010 -0.00011 0.00009 0.00003 0.00002 0.00001 0.00000 -0.00004 0.00003 -0.00002 0.00004 0.00017 0.00011 -0.00004 -0.00010 3.52256 3.05901 3.06069 3.52005 2.67047 1.86570 1.89284 2.62106 1.91502 1.92229 2.75107 2.72557 2.71392 2.70570 2.70026 2.61935 2.68482 2.06995 2.67685 2.63567 2.06965 2.06617 2.64346 2.06730 2.67791 2.07417 1.89282 1.88137 1.68159 2.10167 1.92850 1.92965 1.94532 1.87038 2.13645 2.06317 2.08351 2.07802 2.07551 2.12964 2.07565 2.10079 2.10675 2.05843 2.05731 2.16737 2.07375 2.10128 2.10805 2.15696 2.06098 2.06524 2.12503 2.10278 2.05537 2.04903 2.10300 2.13099 2.08891 2.08856 2.10571 1.99895 2.15065 2.13358 2.09984 2.09786 2.08548 1.22283 -1.07898 -3.06876 -1.63847 1.51597 0.32379 -2.80495 2.69476 -0.43399 3.14049 -0.00134 -0.01445 3.12816 3.13917 -0.00140 -3.13777 0.00076 0.01060 -3.13406 3.14152 -0.00109 -0.00707 3.13350 -0.00920 3.13132 3.13938 -0.00329 -0.00804 -3.13399 3.13663 0.01068 -0.00003 3.14157 3.13844 -0.00314 -3.12392 0.00197 0.00395 3.12983 3.12562 0.00383 -0.00225 -3.12404 -0.00045 3.14138 -3.14108 0.00075 0.00491 3.12636 -3.13564 -0.01418 -0.00034 -3.14146 3.14124 0.00012 -3.14136 -0.00024 -0.00002 3.14110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000019 0.006445 0.001089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.673121e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 14 14 15 16 3 4 5 9 15 24 25 11 22 23 8 11 12 10 14 10 13 17 15 13 18 19 16 20 16 21 1.864 1.6186 1.6199 1.8625 1.4131 0.9873 1.0016 1.387 1.0134 1.0172 1.4558 1.4423 1.4361 1.4318 1.4289 1.3862 1.4208 1.0954 1.4165 1.3947 1.0952 1.0934 1.3988 1.094 1.4171 1.0976 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 3 3 3 4 4 5 15 1 11 11 22 8 8 11 7 7 10 1 1 10 8 8 9 6 6 7 7 7 13 9 9 12 8 8 16 2 2 11 14 14 15 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 9 5 9 9 24 25 22 23 23 11 12 12 10 14 14 10 13 13 9 17 17 7 15 15 13 18 18 12 19 19 16 20 20 11 16 16 15 21 21 108.4341 107.7985 96.3647 120.4207 110.5026 110.5478 111.4648 107.1585 122.4085 118.2115 119.3764 119.0625 118.915 122.0213 118.9268 120.365 120.708 117.943 117.8797 124.1728 118.8213 120.3922 120.7802 123.5847 118.0857 118.3296 121.7563 120.4802 117.7634 117.405 120.4858 122.0991 119.6853 119.6642 120.6505 114.5294 123.2269 122.2437 120.3138 120.201 119.4852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 4 5 9 3 3 4 4 5 5 24 24 22 22 23 23 11 11 12 12 8 8 12 12 8 8 11 11 7 7 14 14 7 7 10 10 1 1 13 13 1 1 10 10 6 6 7 7 7 7 18 18 8 8 20 20 2 2 11 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 3 3 3 9 9 9 9 9 9 15 15 11 11 11 11 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 10 10 10 10 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 25 25 25 10 13 10 13 10 13 11 16 7 15 7 15 10 14 10 14 6 15 6 15 13 18 13 18 9 17 9 17 16 20 16 20 8 17 8 17 12 19 12 19 2 16 2 16 9 19 9 19 15 21 15 21 14 21 14 70.024 -61.8558 -175.8552 -93.7606 86.9762 18.66 -160.6032 154.5069 -24.7562 179.9346 -0.0674 -0.8236 179.2233 179.88 -0.0731 -179.7803 0.0441 0.6033 -179.5722 179.988 -0.059 -0.408 179.5449 -0.5224 179.4144 179.8731 -0.1901 -0.4602 -179.5554 179.7159 0.6208 -0.0054 179.996 179.8159 -0.1827 -178.9839 0.1076 0.2288 179.3204 179.0823 0.2161 -0.131 -178.9971 -0.0089 179.9931 -179.9645 0.0375 0.2794 179.1261 -179.659 -0.8124 -0.0177 -179.9937 179.9809 0.0049 -179.9964 -0.0202 0.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.17629999999986 AuxInfo=1/0/N:14,13,12,16,10,8,9,7,15,11,6,2,3,4,5,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25SOOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s1;s8s9;s6s7;s7;s9s12;s8;s2s11;s14s15;s10;s12;s13;s14;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.116292 0.000000 1.634919 8.684673 0.000000 1.455730 8.487717 2.486017 0.000000 1.454545 8.829196 2.502958 2.528674 0.000000 6.808572 2.773353 7.401534 7.583976 7.151990 0.000000 4.554709 3.683625 5.227201 5.192536 5.169630 2.456550 0.000000 4.038070 4.171789 4.719918 4.334175 4.978242 3.740927 1.415187 0.000000 1.746178 6.396644 2.687256 2.595829 2.577935 5.098444 2.808531 2.432688 0.000000 2.725824 5.576171 3.492625 2.947700 3.830401 4.889365 2.432938 1.404402 1.395131 0.000000 5.959021 2.401674 6.579771 6.553362 6.536357 1.418477 1.404393 2.432929 4.212853 3.712175 0.000000 4.022081 4.851533 4.705450 4.980140 4.300904 2.867100 1.404378 2.432806 2.413996 2.788718 2.450025 0.000000 2.722924 6.094790 3.490442 3.844409 2.924887 4.262213 2.432761 2.808473 1.391713 2.414044 3.723837 1.395136 0.000000 5.173227 3.650157 5.774857 5.180097 6.236816 4.206781 2.432807 1.404377 3.723774 2.450029 2.788715 3.711994 4.212779 0.000000 6.767950 1.363435 7.361069 7.128196 7.527562 2.416221 2.432679 2.808519 5.060511 4.212850 1.395130 3.723769 4.865384 2.413988 0.000000 6.437394 2.372676 7.015929 6.539893 7.399673 3.696734 2.808470 2.432754 4.865385 3.723836 2.414044 4.212777 5.060523 1.395130 1.391712 0.000000 2.870542 6.184961 3.538050 2.575443 4.172862 5.851649 3.417072 2.156274 2.157028 1.088231 4.585887 3.876928 3.400429 2.680182 4.845213 4.070136 0.000000 4.838304 5.045013 5.457312 5.910145 4.866849 2.580792 2.191480 3.437302 3.372256 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41.50508 41.51323 41.53602 191.58287 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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8.4019 -0.8822 -2.5946 8.8376 -114.7551 -86.2869 -103.8044 -1.0431 8.6662 4.0715 -13.1396 15.3286 -2.1889 -1.0431 8.6662 4.0715 306.0954 22.6123 -5.8273 77.7757 -44.8167 -27.9652 17.0954 -7.8371 -8.6798 -14.0407 -5166.4490 -788.8870 -206.9003 -136.4364 75.3641 -0.2740 3.7225 17.9266 15.3130 -899.5314 -904.4168 -207.9836 45.9826 31.0931 19.6260 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.17629999999986 AuxInfo=1/0/N:14,13,12,16,10,8,9,7,15,11,6,2,3,4,5,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25SOOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s1;s8s9;s6s7;s7;s9s12;s8;s2s11;s14s15;s10;s12;s13;s14;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.261362 0.000000 1.863971 8.698959 0.000000 1.618639 8.756129 2.828865 0.000000 1.619858 9.127393 2.818543 2.810546 0.000000 6.985711 2.656908 7.421484 7.902957 7.486465 0.000000 4.667174 3.708377 5.225581 5.450610 5.442759 2.493437 0.000000 4.135813 4.233375 4.753332 4.537994 5.253318 3.795069 1.455832 0.000000 1.862458 6.423714 2.777198 2.863651 2.865396 5.157480 2.804817 2.425866 0.000000 2.794575 5.664624 3.552425 3.124096 4.079594 4.978762 2.487121 1.431753 1.386150 0.000000 6.109320 2.380224 6.596474 6.842115 6.843476 1.386996 1.442311 2.497936 4.246957 3.799479 0.000000 4.114122 4.898023 4.674519 5.247031 4.533842 2.971709 1.436139 2.490737 2.405822 2.842782 2.517810 0.000000 2.821711 6.153112 3.497892 4.127832 3.162216 4.366114 2.473089 2.875487 1.420764 2.480396 3.796874 1.394726 0.000000 5.276635 3.755753 5.826889 5.345007 6.521415 4.263679 2.502905 1.428943 3.738382 2.486226 2.878929 3.801549 4.304412 0.000000 6.881151 1.413088 7.358009 7.346521 7.812478 2.404230 2.454777 2.821829 5.061616 4.253516 1.416543 3.787506 4.927589 2.442549 0.000000 6.542409 2.489897 7.039624 6.716233 7.684189 3.721722 2.857924 2.445087 4.870896 3.758034 2.481287 4.293293 5.139097 1.398840 1.417111 0.000000 2.906064 6.309441 3.638849 2.657620 4.381529 5.949984 3.487226 2.199235 2.162242 1.095376 4.692132 3.937821 3.466002 2.730436 4.905879 4.122399 0.000000 4.958882 5.045966 5.437178 6.207826 5.113099 2.673318 2.204011 3.490921 3.394493 3.937729 2.770529 1.095219 2.137259 4.699976 4.174246 4.961219 5.032537 0.000000 2.932166 7.076188 3.530582 4.436580 2.722877 5.046998 3.474551 3.968218 2.188662 3.456676 4.696912 2.182070 1.093380 5.397121 5.917365 6.213578 4.347413 2.486314 0.000000 5.343846 4.655380 5.885024 5.094520 6.723355 5.357478 3.491945 2.187689 4.093635 2.716024 3.972898 4.676158 4.941213 1.093972 3.438548 2.171132 2.500879 5.647899 6.011193 0.000000 7.444733 2.741047 7.915572 7.458612 8.653615 4.582104 3.955321 3.444507 5.855022 4.651696 3.463919 5.390859 6.213546 2.169379 2.178102 1.097612 4.833904 6.041168 7.294214 2.508695 0.000000 6.814778 3.666671 7.229883 7.895171 7.120685 1.013389 2.749859 4.185679 5.072526 5.169009 2.111243 2.700693 4.048164 4.916632 3.343137 4.578052 6.214586 2.056210 4.539326 6.000609 5.505498 0.000000 7.970413 2.233971 8.384620 8.832080 8.497241 1.017230 3.392248 4.569755 6.128604 5.845414 2.071824 3.986919 5.380633 4.790881 2.559275 3.974404 6.762425 3.656755 6.059853 5.864744 4.649010 1.753018 0.000000 8.834532 0.987286 9.266970 9.184106 9.799345 3.642072 4.444818 4.716933 7.038246 6.134219 3.233311 5.728085 6.917011 3.952750 1.998145 2.564774 6.643330 5.965783 7.886609 4.685402 2.394930 4.653002 3.189443 0.000000 2.362054 9.697701 1.001648 3.066877 2.991519 8.399234 6.211447 5.714057 3.670629 4.455851 7.591375 5.609271 4.370541 6.753379 8.351639 7.997707 4.417183 6.327907 4.249703 6.734174 8.849162 8.172989 9.369017 10.256820 0.000000 1.2522577 0.2295447 0.2046325 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 7021 NPrTT= 35873 LenC2= 6192 LenP2D= 20514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.21D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1138.37581903271 -1138.56775107757 -0.191932044859 -1138.75704567527 -0.189294597702 -1137.49599031000 1.261055365265 -1138.81813131151 -1.322141001503 -1138.91287936725 -0.094748055747 -1138.94424348781 -0.031364120562 -1138.94657803724 -0.002334549424 -1138.94699235582 -0.000414318580 -1138.94701080363 -0.000018447814 -1138.94701241188 -0.000001608249 -1138.94697105246 0.000041359420 -1138.94697089492 0.000000157543 -1138.94697124595 -0.000000351034 -1138.94697142429 -0.000000178335 -1138.94697143651 -0.000000012227 -1138.94697143780 -0.000000001286 -1138.94697143789 -0.000000000085 -1138.94697143790 -0.000000000015 -1138.94697143794 -0.000000000040 -1138.94697144 20 1.136580549155e+03 -5.096540457304e+03 1.611710544908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.30557315e+00 -3.47103226e-01 -1.02078577e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.076702743 0.008548242 -0.028796147 0.024893312 0.026127918 -0.000563356 -0.025880216 0.009228017 -0.084223484 -0.031552857 -0.154122674 0.065975045 -0.074147983 0.133451509 0.055778282 -0.001348090 -0.020977131 -0.000094146 0.001775460 0.008089637 -0.000113853 -0.004816649 -0.008642264 0.000958486 0.047419916 -0.014973091 -0.006732672 -0.018517784 -0.003423686 -0.002105939 0.032871708 0.043946127 -0.000606482 -0.021564995 0.008400782 0.000582720 0.010988431 0.027381869 -0.001714064 0.011457008 -0.020910559 -0.000254066 -0.015238259 -0.007208247 0.000263353 -0.022364436 -0.015717102 0.000255698 -0.002391787 -0.005168982 0.002086910 0.003563037 0.004461648 -0.000018055 -0.006104882 0.002257321 0.001285625 -0.003742384 -0.003510709 0.000336571 0.005791675 -0.005212833 -0.000024145 -0.002962903 0.002651457 0.000143980 0.003851222 -0.000420851 0.000035776 0.011240907 -0.009259242 -0.000031352 0.000077803 -0.004997156 -0.002424685 0.154122674 0.032952467 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1139.03057910862 -1139.03059660474 -0.000017496117 -1139.03059631297 0.000000291770 -1139.03059673833 -0.000000425363 -1139.03059674276 -0.000000004428 -1139.03059677493 -0.000000032166 -1139.03059677610 -0.000000001173 -1139.03059677614 -0.000000000036 -1139.03059677618 -0.000000000045 -1139.03059677620 -0.000000000015 -1139.03059678 10 1.134570167959e+03 -5.011465623356e+03 1.571034937107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.314970 -18.815457 -18.796605 -18.779324 -18.779092 -14.023373 -9.981033 -9.970458 -9.965333 -9.940325 -9.939748 -9.939266 -9.935626 -9.934374 -9.930018 -9.918554 -7.905508 -5.925115 -5.924152 -5.922639 -0.997649 -0.991293 -0.911835 -0.894753 -0.860696 -0.814585 -0.771152 -0.724626 -0.705984 -0.676929 -0.645706 -0.599712 -0.578929 -0.562164 -0.521738 -0.507987 -0.498342 -0.476579 -0.466775 -0.451748 -0.441184 -0.418068 -0.413296 -0.407495 -0.394826 -0.391826 -0.379125 -0.366802 -0.352904 -0.348063 -0.335057 -0.321262 -0.308928 -0.294574 -0.280470 -0.270346 -0.260478 -0.253325 -0.250190 -0.241175 -0.233102 -0.177804 -0.115848 -0.089805 -0.071678 -0.035326 -0.017182 0.001546 0.009813 0.016766 0.040367 0.047231 0.053691 0.084054 0.097266 0.105380 0.121174 0.124365 0.141948 0.155573 0.165674 0.179452 0.194480 0.209061 0.221765 0.226334 0.234872 0.246958 0.257691 0.277997 0.280744 0.290358 0.313933 0.321852 0.326077 0.332342 0.334205 0.350040 0.356170 0.365596 0.372745 0.384100 0.388473 0.390681 0.392461 0.394642 0.398831 0.416197 0.425115 0.436929 0.441760 0.446079 0.484911 0.491232 0.497029 0.508803 0.531268 0.535641 0.564598 0.566451 0.581311 0.596098 0.604675 0.614409 0.621776 0.631331 0.644874 0.666995 0.693422 0.703169 0.717122 0.732233 0.742080 0.757992 0.780824 0.789211 0.798575 0.804357 0.821042 0.847026 0.858403 0.862427 0.883199 0.927804 0.936334 0.955860 0.977260 0.987992 1.001502 1.030066 1.064048 1.077880 1.098256 1.144057 1.149989 1.185016 1.194028 1.241602 1.294725 1.321019 1.383042 1.392250 1.413892 1.471557 1.596225 1.718903 5.015084 5.054725 5.089430 7.321583 22.228372 22.450902 22.551482 22.563473 22.582806 22.652541 22.693028 22.719264 22.746656 22.775438 31.482703 41.358735 41.414756 41.454521 41.499787 191.555745 121.098352 29.117171 29.119426 29.118413 29.118499 22.046730 15.955727 15.955061 15.952611 15.953786 15.952761 15.953689 15.954345 15.954611 15.954547 15.954437 18.407943 17.470608 17.476629 17.476978 2.581177 2.565285 2.775058 2.868478 1.861832 1.584185 1.633295 1.747263 1.823557 1.758121 2.335076 1.516177 1.994913 1.468646 1.641994 1.560534 1.468050 1.915414 1.951005 1.637691 1.518202 1.711508 1.802726 1.658795 1.829818 1.126741 1.454592 2.101538 1.274656 1.847132 1.924549 1.671686 1.536856 1.245523 2.183373 2.262279 2.059625 2.278013 1.564341 2.472838 1.470318 1.609903 3.257156 1.863427 1.937816 2.556657 1.545179 2.598457 1.716329 2.969264 1.954562 1.468833 1.487330 1.670141 1.293407 1.305397 1.905750 1.336315 1.627226 1.746340 1.462986 1.447944 1.560164 1.362638 1.300993 1.358466 1.535990 1.282352 1.425651 1.382473 1.355483 1.470713 1.995850 1.784189 1.686368 1.779423 1.573707 1.470575 2.137772 1.703738 2.094074 1.708243 2.002405 1.741608 2.438794 1.744106 2.334093 2.048436 2.106226 2.127299 2.318513 1.915681 2.403593 1.826248 2.211539 2.184235 2.622452 2.418184 1.774448 2.750951 2.361141 2.446768 2.524047 2.742495 2.920898 2.632319 3.006640 2.683914 2.611584 2.546515 2.654628 2.479298 2.478181 2.415279 2.401120 2.483865 2.457306 2.675826 2.555597 2.785155 2.916480 2.927951 2.878415 2.944411 2.945607 2.932323 2.933661 2.914030 2.985406 3.066046 2.922921 2.954629 2.930767 2.963581 2.746172 2.786330 2.895444 2.936750 4.321745 3.260553 3.117613 4.470627 3.079555 3.445221 4.803406 5.062791 13.805320 13.879206 13.877121 29.718613 57.411118 57.406318 57.403239 57.404126 57.412117 57.405728 57.402901 57.397543 57.391917 57.377784 80.071031 105.861223 105.855617 105.852906 105.845132 495.334361 1.134570167959D+03 PT3698.500S 2017-07-21T12:10:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O N C C C C C C C C C C H H H H H H H H H 1.174050 -0.432005 -0.584973 -0.545004 -0.526659 -0.712225 0.311000 0.508888 -0.243678 -0.431773 0.170488 -0.346226 -0.271751 -0.508357 0.197861 -0.439521 0.289201 0.214283 0.283305 0.247930 0.223942 0.316299 0.338375 0.369235 0.397314 0.00000 -14.02337 -9.98103 -9.97046 -9.96533 -9.94033 -9.93975 -9.93927 -9.93563 -9.93437 -9.93002 -9.91855 -7.90551 -5.92511 -5.92415 -5.92264 -0.99765 -0.99129 -0.91184 -0.89475 -0.86070 -0.81458 -0.77115 -0.72463 -0.70598 -0.67693 -0.64571 -0.59971 -0.57893 -0.56216 -0.52174 -0.50799 -0.49834 -0.47658 -0.46678 -0.45175 -0.44118 -0.41807 -0.41330 -0.40749 -0.39483 -0.39183 -0.37913 -0.36680 -0.35290 -0.34806 -0.33506 -0.32126 -0.30893 -0.29457 -0.28047 -0.27035 -0.26048 -0.25332 -0.25019 -0.24118 -0.23310 -0.17780 -0.11585 -0.08980 -0.07168 -0.03533 -0.01718 0.00155 0.00981 0.01677 0.04037 0.04723 0.05369 0.08405 0.09727 0.10538 0.12117 0.12437 0.14195 0.15557 0.16567 0.17945 0.19448 0.20906 0.22176 0.22633 0.23487 0.24696 0.25769 0.27800 0.28074 0.29036 0.31393 0.32185 0.32608 0.33234 0.33421 0.35004 0.35617 0.36560 0.37274 0.38410 0.38847 0.39068 0.39246 0.39464 0.39883 0.41620 0.42512 0.43693 0.44176 0.44608 0.48491 0.49123 0.49703 0.50880 0.53127 0.53564 0.56460 0.56645 0.58131 0.59610 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0.90852 0.92997 0.79051 0.16070 0.15334 0.25331 1.17436 0.81400 0.76515 0.33196 0.74241 0.95098 0.86011 -0.01254 0.01549 0.21711 1.17433 0.81411 0.74574 0.54248 0.93545 0.90497 0.79263 0.13795 0.04834 0.26941 0.50670 0.20263 0.51803 0.26703 0.50799 0.21023 0.51445 0.23616 0.51267 0.26510 0.49615 0.18665 0.48501 0.16333 0.48072 0.14997 0.47486 0.14560 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O N C C C C C C C C C C H H H H H H H H H 0.984936 -0.468784 -0.569372 -0.507846 -0.508349 -0.685957 0.293772 0.457566 -0.080016 -0.424978 0.160790 -0.341451 -0.280311 -0.482322 0.140986 -0.365404 0.290676 0.214944 0.281776 0.249395 0.222227 0.317209 0.351664 0.369307 0.379540 0.00000 2.78902356e+00 2.65246867e-01 -5.25172813e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0890 0.6742 -1.3349 7.2450 -94.1217 -88.2890 -107.8734 -4.5397 10.1548 -0.0341 2.6397 8.4724 -11.1121 -4.5397 10.1548 -0.0341 208.1864 38.1851 6.4868 83.8959 -27.1300 -59.4237 15.3690 3.2966 -3.2892 -5.2452 -4554.3580 -834.9509 -263.2728 -200.2634 320.0153 -50.0492 6.9233 -20.8812 12.7394 -982.6736 -906.0007 -229.4666 14.5981 6.1287 -14.8387 0 -1139.0305968 4.527E-9 4.069E-5 1.9625201,6.2990179,-8.261538,-3.3751789,7.5498808,-0.0253417 C01[X(C10H9N1O4S1)] 2.7890236 0.2652469 -0.5251728 @ -0.000119159 0.000215750 0.000042581 0.000016446 -0.000007550 -0.000007331 0.000004137 0.000004181 -0.000029219 -0.000021045 -0.000099912 0.000051876 0.000061623 -0.000119060 -0.000045192 0.000001869 0.000013348 -0.000003050 -0.000015740 -0.000008761 -0.000005582 0.000035089 0.000008346 0.000001679 0.000122087 0.000012383 -0.000011184 -0.000042354 -0.000004122 0.000014466 -0.000010775 -0.000036337 -0.000014350 0.000028222 0.000005179 0.000000261 -0.000045272 -0.000018483 -0.000008360 -0.000026713 0.000013089 0.000002130 -0.000021586 0.000017665 0.000013846 0.000029449 0.000007708 0.000004705 0.000002957 0.000003497 0.000001622 -0.000003461 -0.000002585 -0.000004672 0.000009383 0.000003008 -0.000004547 0.000005503 -0.000000286 0.000005230 -0.000008820 -0.000002283 0.000004040 0.000002957 -0.000000239 -0.000006338 -0.000000987 0.000000379 -0.000001864 -0.000004863 -0.000000908 0.000001608 0.000001054 -0.000004007 -0.000002355 230.17629999999986 AuxInfo=1/0/N:14,13,12,16,10,8,9,7,15,11,6,2,3,4,5,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25SOOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s1;s8s9;s6s7;s7;s9s12;s8;s2s11;s14s15;s10;s12;s13;s14;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000145804 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H9NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.17629999999986 0 1 AuxInfo=1/0/N:14,13,12,16,10,8,9,7,15,11,6,2,3,4,5,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25SOOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s1;s8s9;s6s7;s7;s9s12;s8;s2s11;s14s15;s10;s12;s13;s14;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15732.inp" -scrdir="/scratch/" chk=000145804-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145804 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000043 0.005312 0.001630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.720260e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1166.8299702727 186 432 186 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.17629999999986 AuxInfo=1/0/N:14,13,12,16,10,8,9,7,15,11,6,2,3,4,5,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25SOOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s1;s8s9;s6s7;s7;s9s12;s8;s2s11;s14s15;s10;s12;s13;s14;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.261362 0.000000 1.863971 8.698959 0.000000 1.618638 8.756128 2.828864 0.000000 1.619857 9.127393 2.818543 2.810546 0.000000 6.985711 2.656907 7.421483 7.902956 7.486465 0.000000 4.667175 3.708376 5.225581 5.450610 5.442759 2.493436 0.000000 4.135813 4.233374 4.753332 4.537993 5.253318 3.795069 1.455832 0.000000 1.862459 6.423713 2.777198 2.863651 2.865396 5.157480 2.804817 2.425865 0.000000 2.794575 5.664623 3.552425 3.124096 4.079594 4.978761 2.487121 1.431753 1.386150 0.000000 6.109320 2.380224 6.596474 6.842114 6.843476 1.386996 1.442310 2.497936 4.246956 3.799479 0.000000 4.114123 4.898022 4.674519 5.247031 4.533842 2.971708 1.436138 2.490736 2.405822 2.842782 2.517810 0.000000 2.821712 6.153111 3.497892 4.127832 3.162216 4.366114 2.473089 2.875487 1.420764 2.480395 3.796873 1.394726 0.000000 5.276635 3.755753 5.826889 5.345006 6.521415 4.263679 2.502906 1.428943 3.738382 2.486226 2.878928 3.801549 4.304412 0.000000 6.881151 1.413088 7.358009 7.346521 7.812478 2.404229 2.454777 2.821829 5.061616 4.253515 1.416544 3.787506 4.927589 2.442549 0.000000 6.542410 2.489897 7.039624 6.716233 7.684189 3.721722 2.857924 2.445087 4.870895 3.758034 2.481286 4.293293 5.139097 1.398840 1.417111 0.000000 2.906064 6.309441 3.638849 2.657620 4.381529 5.949984 3.487226 2.199235 2.162241 1.095377 4.692132 3.937820 3.466002 2.730437 4.905879 4.122399 0.000000 4.958882 5.045966 5.437178 6.207826 5.113099 2.673319 2.204011 3.490922 3.394493 3.937729 2.770529 1.095219 2.137259 4.699977 4.174247 4.961220 5.032538 0.000000 2.932166 7.076188 3.530581 4.436579 2.722876 5.046998 3.474551 3.968217 2.188662 3.456676 4.696912 2.182070 1.093380 5.397121 5.917365 6.213578 4.347413 2.486314 0.000000 5.343847 4.655380 5.885023 5.094519 6.723355 5.357478 3.491945 2.187689 4.093634 2.716024 3.972898 4.676157 4.941213 1.093972 3.438548 2.171132 2.500880 5.647899 6.011192 0.000000 7.444734 2.741047 7.915572 7.458612 8.653615 4.582104 3.955321 3.444508 5.855023 4.651696 3.463919 5.390859 6.213546 2.169380 2.178102 1.097613 4.833905 6.041169 7.294214 2.508695 0.000000 6.814778 3.666671 7.229883 7.895170 7.120684 1.013390 2.749859 4.185679 5.072525 5.169009 2.111244 2.700693 4.048164 4.916632 3.343138 4.578053 6.214587 2.056210 4.539326 6.000609 5.505499 0.000000 7.970413 2.233971 8.384620 8.832079 8.497241 1.017230 3.392248 4.569755 6.128603 5.845413 2.071824 3.986918 5.380633 4.790880 2.559275 3.974403 6.762425 3.656756 6.059853 5.864744 4.649010 1.753018 0.000000 8.834532 0.987287 9.266970 9.184105 9.799344 3.642072 4.444818 4.716933 7.038245 6.134218 3.233311 5.728084 6.917010 3.952749 1.998145 2.564773 6.643330 5.965784 7.886609 4.685401 2.394929 4.653002 3.189443 0.000000 2.362055 9.697701 1.001648 3.066877 2.991519 8.399234 6.211448 5.714058 3.670629 4.455852 7.591374 5.609271 4.370541 6.753380 8.351640 7.997708 4.417183 6.327907 4.249703 6.734174 8.849163 8.172989 9.369017 10.256820 0.000000 C10H9NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.17629999999986 AuxInfo=1/0/N:14,13,12,16,10,8,9,7,15,11,6,2,3,4,5,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25SOOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s1;s8s9;s6s7;s7;s9s12;s8;s2s11;s14s15;s10;s12;s13;s14;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2522579 0.2295447 0.2046325 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= 7021 NPrTT= 35873 LenC2= 6192 LenP2D= 20514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.21D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1138.41569318095 -1138.59970984477 -0.184016663825 -1138.34363418245 0.256075662320 -1138.11136251838 0.232271664073 -1138.11149825037 -0.000135731986 -1138.22587361248 -0.114375362113 -1137.14570706871 1.080166543768 -1135.95259335503 1.193113713679 -1138.84611402117 -2.893520666135 -1138.91352361643 -0.067409595255 -1138.77419921542 0.139324401001 -1139.02097136506 -0.246772149640 -1139.02771048929 -0.006739124222 -1139.03035114871 -0.002640659425 -1139.03056802924 -0.000216880525 -1139.03059262229 -0.000024593058 -1139.03059667472 -0.000004052425 -1139.03059922422 -0.000002549500 -1139.03059970327 -0.000000479054 -1139.03060022633 -0.000000523063 -1139.03060098985 -0.000000763516 -1139.03060105987 -0.000000070020 -1139.03060106350 -0.000000003635 -1139.03060106402 -0.000000000511 -1139.03060106407 -0.000000000059 -1139.03060106407 0.000000000005 -1139.03060106 26 1.134570164571e+03 -5.011465852306e+03 1.571035116399e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509258. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.86D-15 1.28D-09 XBig12= 9.12D+02 1.75D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.86D-15 1.28D-09 XBig12= 2.91D+02 4.14D+00. 75 vectors produced by pass 2 Test12= 9.86D-15 1.28D-09 XBig12= 1.13D+00 1.86D-01. 75 vectors produced by pass 3 Test12= 9.86D-15 1.28D-09 XBig12= 1.53D-03 8.22D-03. 67 vectors produced by pass 4 Test12= 9.86D-15 1.28D-09 XBig12= 5.00D-07 5.04D-05. 17 vectors produced by pass 5 Test12= 9.86D-15 1.28D-09 XBig12= 5.20D-11 8.48D-07. 3 vectors produced by pass 6 Test12= 9.86D-15 1.28D-09 XBig12= 7.87D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 387 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.021 9.986 166.583 -0.969 -0.051 79.120 540.577 34.000 453.752 -18.490 -0.043 167.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1290.300S 2017-07-21T12:16:01.000+02:00 -88.31497 -18.81545 -18.79661 -18.77932 -18.77909 -14.02337 -9.98103 -9.97046 -9.96533 -9.94032 -9.93975 -9.93926 -9.93562 -9.93437 -9.93002 -9.91855 -7.90551 -5.92512 -5.92415 -5.92264 -0.99765 -0.99129 -0.91184 -0.89475 -0.86070 -0.81459 -0.77115 -0.72462 -0.70598 -0.67693 -0.64571 -0.59971 -0.57893 -0.56216 -0.52174 -0.50799 -0.49834 -0.47658 -0.46678 -0.45175 -0.44118 -0.41807 -0.41329 -0.40749 -0.39482 -0.39182 -0.37912 -0.36680 -0.35290 -0.34806 -0.33505 -0.32126 -0.30893 -0.29457 -0.28047 -0.27035 -0.26048 -0.25332 -0.25019 -0.24118 -0.23310 -0.17780 -0.11585 -0.08980 -0.07168 -0.03532 -0.01718 0.00155 0.00982 0.01677 0.04037 0.04723 0.05369 0.08405 0.09727 0.10538 0.12118 0.12437 0.14195 0.15558 0.16568 0.17945 0.19449 0.20908 0.22178 0.22635 0.23487 0.24701 0.25769 0.27800 0.28078 0.29037 0.31393 0.32186 0.32607 0.33235 0.33423 0.35004 0.35617 0.36560 0.37275 0.38411 0.38847 0.39069 0.39247 0.39465 0.39884 0.41620 0.42511 0.43694 0.44177 0.44608 0.48491 0.49123 0.49703 0.50881 0.53126 0.53565 0.56459 0.56645 0.58130 0.59610 0.60468 0.61441 0.62177 0.63133 0.64487 0.66699 0.69342 0.70317 0.71712 0.73223 0.74207 0.75799 0.78082 0.78921 0.79857 0.80435 0.82104 0.84703 0.85840 0.86243 0.88320 0.92781 0.93634 0.95588 0.97727 0.98798 1.00151 1.03006 1.06405 1.07789 1.09827 1.14407 1.15001 1.18503 1.19406 1.24162 1.29473 1.32103 1.38304 1.39225 1.41389 1.47156 1.59623 1.71891 5.01509 5.05472 5.08942 7.32157 22.22837 22.45090 22.55149 22.56347 22.58281 22.65254 22.69303 22.71927 22.74666 22.77544 31.48270 41.35873 41.41476 41.45452 41.49979 191.55574 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O N C C C C C C C C C C H H H H H H H H H 0.984971 -0.468788 -0.569379 -0.507857 -0.508354 -0.685947 0.293680 0.457525 -0.080071 -0.425037 0.160831 -0.341331 -0.280226 -0.482314 0.141000 -0.365437 0.290694 0.214922 0.281776 0.249393 0.222236 0.317209 0.351660 0.369303 0.379541 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O O N C C C C C C C C C C 0.984971 -0.099485 -0.189837 -0.507857 -0.508354 -0.017079 0.293680 0.457525 -0.080071 -0.134343 0.160831 -0.126409 0.001550 -0.232921 0.141000 -0.143201 0.00000 -2.78810408e+00 1.89951072e-01 5.61164352e-01 2.70021031e+02 9.98602041e+00 1.66583349e+02 -9.69190651e-01 -5.14473062e-02 7.91203820e+01 -8.4279 -3.8775 -1.5333 -0.0010 -0.0008 0.0009 25.0969 53.1868 101.7867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9556 53.1802 101.7801 105.8780 131.1988 163.1485 196.3682 218.1636 235.3594 262.9889 296.2470 298.1439 309.9992 322.6770 322.9436 365.0813 378.1575 406.7934 424.3178 469.9172 497.8976 516.2575 518.4218 521.0594 547.7502 598.2185 605.5895 674.8030 691.5072 749.7054 765.0318 784.2009 819.0415 829.3934 872.1440 886.8025 903.8650 935.8767 955.3785 965.0289 1045.2306 1060.0555 1071.3637 1109.0784 1159.3073 1164.2358 1224.1956 1238.0264 1271.1906 1302.4307 1372.4578 1406.2277 1430.1283 1444.9810 1484.6067 1523.7170 1586.6971 1595.2229 1624.4579 1635.3993 3120.2592 3136.4927 3148.7559 3162.1960 3173.5755 3479.3633 3568.6892 3613.2653 3718.1449 6.4693 7.0281 4.7307 4.7880 5.8303 1.6241 8.3141 5.4741 3.4753 3.5603 2.4824 1.4888 1.7110 3.8067 3.7756 7.3913 6.8461 8.8054 2.8599 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