Gaussian 09 GINC-KIMIK2028 CBGUSER 000254045 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 305.72619999999984 0 1 AuxInfo=1/0/N:18,19,16,17,15,11,12,13,14,1,9,10,8,7,6,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2,15.2/rA:25ClSSNNN2N2N2N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;s4s6s8;s5s6s7;s2s4s9;s3s5s10;s1s7s8;s2;s3;s9s16;s10s17;s4;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10656.inp" -scrdir="/scratch/" chk=000254045.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000254045 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 35 32 32 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 R27 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 16 16 17 17 18 19 15 13 16 14 17 11 13 20 12 14 21 11 12 12 15 11 15 13 18 14 19 18 22 19 23 24 25 1.7107 1.8069 1.7397 1.8069 1.7397 1.3973 1.3974 1.0349 1.3973 1.3974 1.0349 1.3749 1.3749 1.4001 1.3615 1.4001 1.3615 1.316 1.4121 1.316 1.4121 1.3632 1.0763 1.3632 1.0763 1.0887 1.0887 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 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 13 14 11 11 13 12 12 14 11 12 11 13 14 4 4 6 5 5 6 2 2 4 3 3 5 1 1 7 2 2 18 3 3 19 9 9 16 10 10 17 2 3 4 4 4 5 5 5 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 16 17 13 20 20 14 21 21 12 15 15 18 19 6 8 8 6 7 7 4 9 9 5 10 10 7 8 8 18 22 22 19 23 23 16 24 24 17 25 25 89.3687 89.3686 127.5211 115.1267 117.3522 127.5211 115.1268 117.3521 115.3363 115.1417 115.1416 111.3341 111.3341 123.0148 112.6247 124.3605 123.0149 112.6247 124.3604 115.8117 112.8045 131.3838 115.8117 112.8045 131.3838 117.1703 117.1702 125.6595 110.217 121.3341 128.4489 110.217 121.334 128.449 116.2758 116.5486 127.1756 116.2758 116.5487 127.1755 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 16 16 13 13 17 17 14 14 13 13 20 20 11 11 20 20 14 14 21 21 12 12 21 21 12 12 11 11 15 15 12 12 15 15 11 11 18 18 13 13 19 19 14 14 2 2 22 22 3 3 23 23 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 16 16 16 16 17 17 17 17 13 13 16 16 14 14 17 17 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 11 11 12 12 12 12 15 15 11 11 15 15 13 13 18 18 14 14 19 19 18 18 18 18 19 19 19 19 4 9 18 22 5 10 19 23 6 8 6 8 2 9 2 9 6 7 6 7 3 10 3 10 4 8 5 7 5 6 1 8 4 6 1 7 2 4 16 24 3 5 17 25 9 24 9 24 10 25 10 25 -179.9988 -0.0018 0.0022 -179.9998 -179.9985 -0.0009 -0.0001 179.999 0.0067 -179.9993 -179.9897 0.0044 -179.9685 0.0351 0.0278 -179.9686 0.0019 -179.9962 -179.9952 0.0067 -179.974 0.0289 0.023 -179.974 179.9994 0.0061 -179.9997 -0.0018 179.9906 -0.0075 179.9801 0.014 -179.9945 -0.0006 -179.9764 -0.0102 0.0009 179.9973 0.0009 179.9984 0.0016 179.9987 -0.0018 179.9992 -0.0023 -179.9995 179.9999 0.0027 0.0011 179.9999 -179.998 0.0009 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-06 129 150 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= 9591 NPrTT= 48000 LenC2= 7900 LenP2D= 24693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.76D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01426 0.01426 0.01681 0.01681 0.01723 0.01727 0.01727 0.01727 0.01728 0.01729 0.01817 0.01823 0.01842 0.01934 0.02035 0.02035 0.02156 0.02195 0.02195 0.02342 0.02342 0.05316 0.09394 0.14234 0.16000 0.16000 0.16000 0.16118 0.17382 0.20327 0.22000 0.22430 0.22654 0.23809 0.24703 0.24976 0.25000 0.25000 0.25000 0.25000 0.25071 0.25444 0.26438 0.28185 0.30595 0.31001 0.32113 0.34962 0.34967 0.36441 0.36642 0.42038 0.42275 0.42470 0.43084 0.44013 0.44700 0.46059 0.46077 0.46750 0.48160 0.49495 0.49553 0.49809 0.52038 0.52310 0.55386 0.59220 0.60584 RFO step: Lambda=-2.50846653D-06. 1 2 3 0.00121954 0.00000296 0.00000000 0.00000244 0.00000073 0.00000073 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 R27 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 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 3.42285 3.53761 3.39904 3.53761 3.39904 2.62010 2.63493 1.93576 2.62010 2.63493 1.93576 2.57024 2.57024 2.62529 2.54253 2.62529 2.54253 2.48260 2.64553 2.48260 2.64553 2.61367 2.05441 2.61367 2.05441 2.06020 2.06020 1.50416 1.50416 2.27436 1.95461 2.05422 2.27436 1.95461 2.05422 1.98601 1.97988 1.97988 1.94849 1.94849 2.12808 1.95784 2.19726 2.12808 1.95784 2.19726 2.03565 1.99577 2.25176 2.03565 1.99577 2.25176 2.02855 2.02855 2.22606 1.93766 2.09300 2.25253 1.93766 2.09300 2.25253 2.03870 2.06805 2.17644 2.03870 2.06805 2.17644 -3.14155 0.00008 -0.00011 3.14152 -3.14131 0.00023 -0.00025 3.14143 0.00033 -3.14051 -3.14140 0.00095 -3.14050 0.00106 0.00124 -3.14039 0.00067 3.14138 -3.14100 -0.00028 -3.14061 0.00104 0.00106 -3.14048 3.14128 -0.00118 -3.14124 0.00136 -3.13989 0.00078 -3.13666 -0.00362 3.13970 -0.00110 3.13681 0.00376 -0.00002 -3.14158 -0.00006 -3.14158 -0.00014 3.14140 -0.00007 -3.14150 0.00012 -3.14155 -3.14151 0.00000 0.00024 -3.14152 -3.14144 -0.00002 -0.00021 0.00010 -0.00010 0.00010 -0.00010 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00007 -0.00007 -0.00007 0.00011 -0.00007 0.00011 -0.00003 0.00003 -0.00003 0.00003 0.00023 0.00006 0.00023 0.00006 -0.00001 -0.00001 -0.00011 -0.00011 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00004 -0.00002 -0.00002 -0.00010 -0.00010 -0.00009 0.00008 0.00002 -0.00009 0.00008 0.00002 0.00000 0.00017 -0.00017 0.00000 0.00017 -0.00017 0.00002 0.00002 -0.00004 0.00012 0.00001 -0.00013 0.00012 0.00001 -0.00013 -0.00008 -0.00002 0.00010 -0.00008 -0.00002 0.00010 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 0.00009 -0.00003 -0.00009 -0.00011 -0.00006 -0.00034 0.00025 0.00011 0.00006 0.00034 -0.00025 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00085 -0.00059 0.00048 -0.00059 0.00048 0.00006 -0.00009 0.00008 0.00006 -0.00009 0.00008 0.00008 0.00008 -0.00038 0.00008 -0.00038 0.00008 0.00038 0.00017 0.00038 0.00017 0.00008 0.00006 0.00008 0.00006 0.00002 0.00002 -0.00001 -0.00001 0.00049 -0.00049 0.00000 0.00049 -0.00049 0.00000 -0.00033 0.00013 0.00013 -0.00033 -0.00033 -0.00011 -0.00009 0.00020 -0.00011 -0.00009 0.00020 0.00049 0.00035 -0.00084 0.00049 0.00035 -0.00084 0.00016 0.00016 -0.00032 -0.00013 0.00057 -0.00044 -0.00013 0.00057 -0.00044 0.00012 0.00015 -0.00027 0.00012 0.00015 -0.00027 0.00001 -0.00007 0.00008 0.00002 -0.00019 -0.00018 0.00018 0.00010 0.00010 -0.00059 0.00014 -0.00056 -0.00011 -0.00002 -0.00015 -0.00006 -0.00022 0.00052 -0.00023 0.00051 -0.00011 -0.00012 -0.00009 -0.00010 0.00034 0.00114 -0.00031 -0.00116 -0.00163 -0.00085 -0.00449 0.00339 0.00163 0.00090 0.00446 -0.00341 0.00004 -0.00005 0.00002 0.00000 0.00013 0.00014 0.00002 -0.00007 -0.00007 -0.00005 -0.00001 0.00002 -0.00016 -0.00006 -0.00007 0.00003 -0.00019 0.00044 -0.00084 0.00044 -0.00084 0.00002 0.00010 -0.00007 0.00002 0.00010 -0.00007 -0.00011 -0.00011 0.00022 0.00020 0.00022 0.00020 -0.00030 -0.00001 -0.00030 -0.00001 0.00027 0.00007 0.00027 0.00007 -0.00005 -0.00005 -0.00024 -0.00024 -0.00031 0.00048 -0.00017 -0.00031 0.00048 -0.00017 0.00042 -0.00005 -0.00005 -0.00007 -0.00007 -0.00013 0.00034 -0.00020 -0.00013 0.00034 -0.00020 -0.00040 0.00016 0.00024 -0.00040 0.00016 0.00024 -0.00004 -0.00004 0.00009 0.00045 -0.00028 -0.00017 0.00045 -0.00028 -0.00017 -0.00030 -0.00040 0.00070 -0.00030 -0.00040 0.00070 0.00007 0.00007 -0.00008 -0.00004 -0.00003 -0.00005 0.00004 0.00001 0.00014 -0.00005 0.00013 -0.00006 0.00018 0.00017 0.00019 0.00018 0.00003 0.00020 0.00000 0.00017 0.00016 0.00017 0.00019 0.00021 -0.00003 0.00019 0.00003 -0.00016 -0.00027 -0.00009 -0.00045 0.00037 0.00024 0.00003 0.00048 -0.00034 -0.00005 -0.00004 -0.00001 0.00003 0.00004 0.00002 0.00000 -0.00002 0.00007 0.00003 0.00003 -0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00104 -0.00016 -0.00036 -0.00016 -0.00036 0.00008 0.00001 0.00000 0.00008 0.00001 0.00000 -0.00003 -0.00003 -0.00016 0.00028 -0.00016 0.00028 0.00008 0.00017 0.00008 0.00017 0.00035 0.00013 0.00035 0.00013 -0.00003 -0.00003 -0.00025 -0.00025 0.00018 -0.00002 -0.00017 0.00018 -0.00002 -0.00017 0.00009 0.00008 0.00008 -0.00040 -0.00040 -0.00024 0.00025 -0.00001 -0.00024 0.00025 -0.00001 0.00009 0.00050 -0.00060 0.00009 0.00050 -0.00060 0.00013 0.00013 -0.00023 0.00032 0.00028 -0.00061 0.00032 0.00028 -0.00061 -0.00018 -0.00025 0.00043 -0.00018 -0.00025 0.00043 0.00007 0.00000 0.00000 -0.00002 -0.00022 -0.00023 0.00022 0.00011 0.00024 -0.00064 0.00027 -0.00062 0.00007 0.00015 0.00005 0.00013 -0.00018 0.00073 -0.00023 0.00068 0.00005 0.00005 0.00010 0.00010 0.00031 0.00133 -0.00028 -0.00132 -0.00190 -0.00094 -0.00494 0.00376 0.00186 0.00093 0.00494 -0.00375 -0.00001 -0.00009 0.00001 0.00002 0.00016 0.00016 0.00002 -0.00009 0.00000 -0.00002 0.00002 0.00001 -0.00020 -0.00008 -0.00007 0.00004 3.42181 3.53745 3.39869 3.53745 3.39869 2.62018 2.63494 1.93576 2.62019 2.63494 1.93576 2.57021 2.57021 2.62513 2.54281 2.62513 2.54281 2.48268 2.64569 2.48268 2.64569 2.61402 2.05454 2.61402 2.05454 2.06017 2.06017 1.50391 1.50391 2.27454 1.95459 2.05405 2.27454 1.95459 2.05405 1.98609 1.97997 1.97997 1.94809 1.94809 2.12784 1.95809 2.19726 2.12784 1.95809 2.19726 2.03574 1.99628 2.25117 2.03574 1.99628 2.25117 2.02868 2.02868 2.22583 1.93799 2.09328 2.25192 1.93799 2.09328 2.25192 2.03852 2.06780 2.17687 2.03852 2.06780 2.17687 -3.14147 0.00008 -0.00011 3.14150 -3.14154 0.00000 -0.00003 3.14154 0.00057 -3.14115 -3.14113 0.00033 -3.14042 0.00121 0.00129 -3.14026 0.00049 -3.14107 -3.14123 0.00040 -3.14057 0.00109 0.00115 -3.14038 3.14159 0.00015 -3.14152 0.00003 3.14140 -0.00016 3.14159 0.00014 3.14156 -0.00017 -3.14144 0.00001 -0.00003 3.14152 -0.00006 -3.14156 0.00002 3.14156 -0.00005 -3.14159 0.00012 -3.14157 -3.14148 0.00001 0.00005 3.14158 -3.14151 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000344 0.000090 0.006913 0.001218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.893994e-06 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 R27 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 16 16 17 17 18 19 15 13 16 14 17 11 13 20 12 14 21 11 12 12 15 11 15 13 18 14 19 18 22 19 23 24 25 1.8113 1.872 1.7987 1.872 1.7987 1.3865 1.3943 1.0244 1.3865 1.3943 1.0244 1.3601 1.3601 1.3892 1.3454 1.3892 1.3454 1.3137 1.4 1.3137 1.4 1.3831 1.0871 1.3831 1.0871 1.0902 1.0902 -DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 13 14 11 11 13 12 12 14 11 12 11 13 14 4 4 6 5 5 6 2 2 4 3 3 5 1 1 7 2 2 18 3 3 19 9 9 16 10 10 17 2 3 4 4 4 5 5 5 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 16 17 13 20 20 14 21 21 12 15 15 18 19 6 8 8 6 7 7 4 9 9 5 10 10 7 8 8 18 22 22 19 23 23 16 24 24 17 25 25 86.182 86.182 130.3111 111.9909 117.698 130.311 111.9909 117.6981 113.7899 113.439 113.4389 111.64 111.64 121.93 112.176 125.894 121.93 112.176 125.894 116.6341 114.3493 129.0166 116.6342 114.3493 129.0165 116.2273 116.2272 127.5438 111.0198 119.92 129.0602 111.0198 119.92 129.0602 116.8089 118.4904 124.7007 116.8089 118.4904 124.7007 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 16 16 13 13 17 17 14 14 13 13 20 20 11 11 20 20 14 14 21 21 12 12 21 21 12 12 11 11 15 15 12 12 15 15 11 11 18 18 13 13 19 19 14 14 2 2 22 22 3 3 23 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 16 16 16 16 17 17 17 13 13 16 16 14 14 17 17 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 11 11 12 12 12 12 15 15 11 11 15 15 13 13 18 18 14 14 19 19 18 18 18 18 19 19 19 4 9 18 22 5 10 19 23 6 8 6 8 2 9 2 9 6 7 6 7 3 10 3 10 4 8 5 7 5 6 1 8 4 6 1 7 2 4 16 24 3 5 17 25 9 24 9 24 10 25 10 -179.9974 0.0044 -0.0061 179.9958 -179.9841 0.0131 -0.0142 179.9905 0.0189 -179.9378 -179.9889 0.0544 -179.9372 0.0607 0.071 -179.9311 0.0384 -180.0121 -179.9658 -0.0163 -179.9439 0.0594 0.0605 -179.9361 179.9819 -0.0676 -179.98 0.0777 180.0974 0.0445 180.2826 -0.2072 179.8915 -0.0632 -180.2742 0.2157 -0.0014 180.0007 -0.0037 -179.9993 -0.0081 179.9887 -0.0038 -179.9946 0.0071 -179.9976 -179.995 0.0003 0.014 180.0042 -179.9914 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 0 305.72619999999984 AuxInfo=1/0/N:18,19,16,17,15,11,12,13,14,1,9,10,8,7,6,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2,15.2/rA:25ClSSNNN2N2N2N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;s4s6s8;s5s6s7;s2s4s9;s3s5s10;s1s7s8;s2;s3;s9s16;s10s17;s4;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.567529 0.000000 7.567530 9.007533 0.000000 4.952453 2.723262 7.156940 0.000000 4.952454 7.156939 2.723263 4.863221 0.000000 4.466870 4.784420 4.784418 2.436387 2.436385 0.000000 2.628137 6.834982 4.989580 4.147172 2.327596 2.454237 0.000000 2.628137 4.989578 6.834983 2.327595 4.147173 2.454238 2.422538 0.000000 7.027672 2.615339 6.511592 2.473067 5.031457 3.014172 5.441946 4.477816 0.000000 7.027672 6.511590 2.615339 5.031457 2.473066 3.014170 4.477817 5.441946 3.947898 0.000000 3.908214 4.085480 6.133465 1.397267 3.640279 1.374860 2.754772 1.400076 3.120744 4.348752 0.000000 3.908216 6.133464 4.085480 3.640279 1.397266 1.374858 1.400077 2.754774 4.348752 3.120742 2.323415 0.000000 6.304575 1.806873 7.257868 1.397369 5.350738 2.997771 5.178720 3.678319 1.316027 4.836173 2.506661 4.362190 0.000000 6.304576 7.257867 1.806873 5.350738 1.397369 2.997770 3.678321 5.178721 4.836173 1.316026 4.362190 2.506659 5.485614 0.000000 1.710653 6.275943 6.275943 3.562618 3.562617 2.756217 1.361505 1.361508 5.407277 5.407276 2.331019 2.331019 4.822070 4.822069 0.000000 8.785454 1.739688 8.763893 3.837538 7.386514 5.263048 7.599738 6.157384 2.357310 6.155772 4.993579 6.630728 2.494399 7.152191 7.315631 0.000000 8.785455 8.763892 1.739688 7.386513 3.837538 5.263046 6.157385 7.599738 6.155771 2.357310 6.630728 4.993577 7.152191 2.494399 7.315630 8.190844 0.000000 8.390623 2.554218 7.477268 3.629009 6.311358 4.416947 6.852632 5.803149 1.412129 4.862017 4.485927 5.732547 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74384 1.22400 0.97487 1.00903 1.10153 0.89364 1.80452 1.78249 1.80137 0.22639 0.22812 0.22734 0.95514 0.67429 0.90659 0.93600 0.50267 0.93233 0.74104 1.22735 0.97750 1.00762 1.09146 0.82782 1.79666 1.79376 1.80671 0.21018 0.21068 0.20940 0.68912 0.65078 0.80765 0.48085 0.35743 0.85412 0.74104 1.22735 0.97750 1.00762 1.09146 0.82782 1.79667 1.79376 1.80671 0.21018 0.21068 0.20940 0.68914 0.65076 0.80765 0.48089 0.35739 0.85412 1.15909 0.83122 0.82394 0.71639 0.97822 0.97273 1.18055 0.13615 0.07223 0.44482 1.15909 0.83122 0.82394 0.71639 0.97823 0.97272 1.18055 0.13617 0.07221 0.44482 1.15971 0.83031 0.88809 0.73653 0.88374 1.15416 0.89847 -0.11329 0.25759 0.29132 1.15974 0.83036 0.88282 0.73990 1.07863 0.94314 0.90848 0.19924 -0.00590 0.31441 1.15974 0.83036 0.88282 0.73990 1.07859 0.94318 0.90848 0.19917 -0.00583 0.31441 1.15976 0.83033 0.89027 0.73942 1.13859 0.89928 0.88373 0.23020 -0.09488 0.27773 1.15976 0.83033 0.89027 0.73942 1.13859 0.89928 0.88373 0.23019 -0.09486 0.27773 1.17442 0.81432 0.78360 0.24492 0.86375 0.86681 0.79225 0.03027 0.12659 0.18822 1.17442 0.81432 0.78360 0.24492 0.86375 0.86681 0.79225 0.03031 0.12655 0.18822 1.17437 0.81428 0.77179 0.43522 0.84596 0.86990 0.85852 0.19006 -0.03019 0.24774 1.17437 0.81428 0.77179 0.43522 0.84597 0.86989 0.85852 0.19007 -0.03020 0.24774 1.17436 0.81426 0.77860 0.46647 0.89499 0.85909 0.80724 0.29437 -0.00419 0.22251 1.17434 0.81420 0.76218 0.56930 0.94876 0.85456 0.84805 0.13043 0.09075 0.30467 1.17434 0.81420 0.76218 0.56930 0.94873 0.85458 0.84805 0.13039 0.09078 0.30467 1.17443 0.81421 0.77348 0.40092 0.88877 0.89676 0.80801 0.10757 0.09196 0.22135 1.17443 0.81421 0.77348 0.40092 0.88880 0.89673 0.80801 0.10758 0.09195 0.22135 0.47703 0.16252 0.47703 0.16252 0.50828 0.20880 0.50828 0.20880 0.51090 0.22499 0.51090 0.22499 0.0003 -2.9595 0.0004 2.9595 -106.3184 -124.0281 -133.4948 0.0018 0.0040 -0.0008 14.9620 -2.7477 -12.2144 0.0018 0.0040 -0.0008 0.0231 -163.1083 -0.0094 0.0027 -71.3782 0.0043 0.0009 -2.2973 0.0028 -0.0089 -5990.9584 -4439.3047 -144.3207 -0.1315 -0.2068 -0.0233 0.1198 -0.3420 0.1637 -1559.2424 -1163.5658 -830.8756 0.0214 -0.0780 -0.0336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.72619999999984 AuxInfo=1/0/N:18,19,16,17,15,11,12,13,14,1,9,10,8,7,6,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2,15.2/rA:25ClSSNNN2N2N2N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;s4s6s8;s5s6s7;s2s4s9;s3s5s10;s1s7s8;s2;s3;s9s16;s10s17;s4;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.632504 0.000000 7.632512 9.202199 0.000000 4.991494 2.790875 7.203543 0.000000 4.991496 7.203545 2.790877 4.792557 0.000000 4.536352 4.856251 4.856249 2.401460 2.401460 0.000000 2.691657 6.877784 5.009115 4.107914 2.303575 2.448572 0.000000 2.691656 5.009112 6.877785 2.303574 4.107914 2.448572 2.413847 0.000000 7.079354 2.694131 6.638085 2.444690 5.014502 3.013782 5.432552 4.456230 0.000000 7.079349 6.638082 2.694131 5.014493 2.444689 3.013775 4.456228 5.432545 3.999680 0.000000 3.960890 4.154115 6.182660 1.386498 3.583706 1.360112 2.725860 1.389242 3.118595 4.340445 0.000000 3.960890 6.182661 4.154116 3.583706 1.386498 1.360112 1.389242 2.725860 4.340453 3.118591 2.278652 0.000000 6.356347 1.872024 7.375498 1.394347 5.333839 3.009272 5.175303 3.665211 1.313735 4.883279 2.523485 4.355486 0.000000 6.356348 7.375498 1.872024 5.333836 1.394347 3.009269 3.665211 5.175301 4.883285 1.313735 4.355483 2.523484 5.530581 0.000000 1.811297 6.282944 6.282946 3.511935 3.511936 2.725068 1.345449 1.345449 5.366290 5.366288 2.286311 2.286311 4.790700 4.790701 0.000000 8.850260 1.798697 8.904419 3.860043 7.383021 5.282047 7.608450 6.159447 2.370525 6.218964 5.022116 6.637322 2.508258 7.211098 7.297712 0.000000 8.850262 8.904414 1.798697 7.383013 3.860044 5.282041 6.159448 7.608447 6.218961 2.370525 6.637316 5.022115 7.211092 2.508258 7.297712 8.264691 0.000000 8.432116 2.633047 7.593865 3.608147 6.280226 4.402340 6.830482 5.774717 1.399953 4.900106 4.477584 5.710650 2.245494 5.961011 6.746393 1.383093 6.890434 0.000000 8.432112 7.593858 2.633046 6.280216 3.608146 4.402332 5.774715 6.830475 4.900102 1.399953 5.710641 4.477581 5.961002 2.245494 6.746391 6.890433 1.383093 5.513229 0.000000 4.840364 2.815991 8.112333 1.024358 5.585124 3.259547 4.534368 2.319017 3.315528 6.012479 2.008819 4.285750 2.078774 6.253608 3.657959 4.262738 8.375815 4.306834 7.295611 0.000000 4.840368 8.112335 2.815995 5.585125 1.024358 3.259548 2.319019 4.534369 6.012488 3.315529 4.285751 2.008820 6.253612 2.078775 3.657961 8.375823 4.262741 7.295621 4.306836 6.289817 0.000000 9.894313 2.523471 9.826637 4.904353 8.427736 6.363391 8.695571 7.207893 3.416260 7.132565 6.099684 7.716234 3.578935 8.186361 8.369044 1.087145 9.065749 2.233787 7.682929 5.220027 9.428577 0.000000 9.894315 9.826631 2.523471 8.427728 4.904354 6.363385 7.207895 8.695568 7.132561 3.416260 7.716228 6.099682 8.186354 3.578935 8.369044 9.065748 1.087145 7.682929 2.233787 9.428568 5.220030 9.801444 0.000000 9.199062 3.694449 7.397337 4.548567 6.486900 4.922802 7.369723 6.598424 2.145809 4.738785 5.245760 6.139072 3.245138 5.934247 7.454843 2.195068 6.457990 1.090210 5.078922 5.323696 7.510977 2.689293 7.139922 0.000000 9.199054 7.397327 3.694449 6.486885 4.548567 4.922793 6.598421 7.369714 4.738775 2.145809 6.139061 5.245755 5.934234 3.245137 7.454840 6.457985 2.195068 5.078917 1.090210 7.510963 5.323697 7.139919 2.689294 4.463242 0.000000 0.2705956 0.1979868 0.1143329 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= 213 213 213 213 213 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 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= 9591 NPrTT= 48000 LenC2= 7874 LenP2D= 24621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.65D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 212 212 212 212 212 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1984.35553473261 -1983.64891481271 0.706619919901 -1984.32621433913 -0.677299526420 -1984.73273004837 -0.406515709243 -1984.75036327918 -0.017633230813 -1984.77035102242 -0.019987743239 -1984.77309713087 -0.002746108447 -1984.77342976171 -0.000332630844 -1984.77346188140 -0.000032119683 -1984.77346886589 -0.000006984491 -1984.77361652076 -0.000147654875 -1984.77361605919 0.000000461568 -1984.77361658553 -0.000000526341 -1984.77361695391 -0.000000368378 -1984.77361701756 -0.000000063647 -1984.77361702214 -0.000000004583 -1984.77361702238 -0.000000000241 -1984.77361702242 -0.000000000032 -1984.77361702243 -0.000000000019 -1984.77361702 19 1.978651494499e+03 -7.982539297037e+03 2.369383339742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022694. IVT= 174540 IEndB= 174540 NGot= 939524096 MDV= 610349831 LenX= 610349831 LenY= 610298314 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13044312e-04 -1.16436258e+00 1.55532393e-04 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 17 16 16 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.000004016 0.040585238 0.000004746 0.035612417 0.024266803 0.000032340 -0.035616877 0.024258982 -0.000026400 -0.011940099 -0.000742355 -0.000004840 0.011939243 -0.000740006 -0.000000843 0.000000665 0.000716081 -0.000009201 -0.000748908 -0.004986298 0.000018535 0.000748723 -0.004985011 0.000014876 -0.006985690 -0.003617455 -0.000009102 0.006986624 -0.003616229 0.000004433 -0.012902383 0.015456774 0.000017413 0.012899320 0.015460820 0.000011693 -0.003532729 -0.004473782 -0.000009330 0.003533444 -0.004472510 0.000005817 0.000006535 -0.056714325 -0.000051212 0.004733042 -0.013614536 -0.000004134 -0.004730825 -0.013615287 0.000002110 -0.028808983 0.004119084 -0.000010793 0.028808007 0.004124588 0.000013324 -0.010795470 -0.002698755 -0.000001985 0.010796426 -0.002696606 0.000002476 0.005622446 -0.004325860 0.000001923 -0.005621254 -0.004326966 -0.000001550 0.001934289 -0.001681133 0.000000278 -0.001933946 -0.001681258 -0.000000574 0.056714325 0.012850830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1984.78867370945 -1984.78869665292 -0.000022943469 -1984.78869275421 0.000003898711 -1984.78869758393 -0.000004829717 -1984.78869763345 -0.000000049523 -1984.78869766833 -0.000000034877 -1984.78869767206 -0.000000003736 -1984.78869767230 -0.000000000235 -1984.78869767238 -0.000000000082 -1984.78869767239 -0.000000000010 -1984.78869767 10 1.978358644907e+03 -7.959153572511e+03 2.357772704577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022694. IVT= 174540 IEndB= 174540 NGot= 939524096 MDV= 610349831 LenX= 610349831 LenY= 610298314 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 O O O O O O O O O O O O O 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74386 1.22398 0.97513 1.00942 1.09937 0.90546 1.80417 1.78135 1.80155 0.22686 0.22886 0.22771 0.94538 0.65129 0.90443 0.95651 0.54937 0.95609 0.74108 1.22730 0.97833 1.00726 1.09440 0.84667 1.79510 1.79283 1.80692 0.21083 0.21108 0.20965 0.66282 0.63477 0.80586 0.49609 0.38550 0.87238 0.74108 1.22730 0.97833 1.00726 1.09440 0.84667 1.79510 1.79283 1.80692 0.21083 0.21108 0.20965 0.66283 0.63476 0.80586 0.49613 0.38546 0.87238 1.15908 0.83121 0.82629 0.70580 0.98512 0.98174 1.17479 0.12353 0.07344 0.44057 1.15908 0.83121 0.82629 0.70580 0.98513 0.98173 1.17479 0.12355 0.07342 0.44057 1.15971 0.83028 0.89111 0.72938 0.89547 1.14893 0.90281 -0.12073 0.25038 0.28508 1.15972 0.83035 0.88439 0.73333 1.08317 0.94328 0.91629 0.18766 -0.01902 0.31057 1.15972 0.83035 0.88439 0.73333 1.08313 0.94332 0.91629 0.18759 -0.01895 0.31057 1.15975 0.83034 0.89143 0.73040 1.12849 0.90899 0.89075 0.22444 -0.09515 0.27968 1.15975 0.83034 0.89143 0.73040 1.12848 0.90899 0.89075 0.22442 -0.09514 0.27968 1.17438 0.81428 0.78558 0.22835 0.87221 0.87392 0.79732 0.03375 0.12740 0.18621 1.17438 0.81428 0.78558 0.22835 0.87221 0.87392 0.79732 0.03378 0.12737 0.18621 1.17445 0.81425 0.77038 0.45844 0.83009 0.86311 0.84656 0.19208 -0.02228 0.24271 1.17445 0.81425 0.77038 0.45844 0.83010 0.86310 0.84656 0.19209 -0.02229 0.24271 1.17440 0.81425 0.77015 0.50867 0.89699 0.83383 0.79691 0.29156 -0.00371 0.21476 1.17445 0.81420 0.76023 0.59150 0.93255 0.82942 0.83545 0.12411 0.10664 0.30967 1.17445 0.81420 0.76023 0.59150 0.93252 0.82945 0.83545 0.12407 0.10668 0.30967 1.17443 0.81424 0.77425 0.40205 0.88257 0.90004 0.80584 0.10139 0.08230 0.22409 1.17443 0.81424 0.77425 0.40205 0.88260 0.90002 0.80584 0.10139 0.08229 0.22409 0.48306 0.15850 0.48306 0.15850 0.50456 0.22290 0.50456 0.22290 0.51033 0.22827 0.51033 0.22827 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 Cl S S N N N N N N N C C C C C C C C C H H H H H H 0.009230 0.221130 0.221131 -0.301560 -0.301561 0.027589 -0.029744 -0.029745 0.050887 0.050888 0.106594 0.106595 -0.169780 -0.169781 -0.297820 -0.478218 -0.478218 -0.161193 -0.161193 0.358442 0.358442 0.272539 0.272539 0.261404 0.261404 0.00000 1.39961480e-04 -1.39404602e+00 9.21564176e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0004 -3.5433 0.0002 3.5433 -108.1230 -126.9645 -133.9358 0.0019 0.0076 -0.0028 14.8848 -3.9567 -10.9280 0.0019 0.0076 -0.0028 0.0236 -187.9477 -0.0835 0.0052 -71.8053 0.0013 0.0010 -2.9403 0.0118 0.0114 -6178.9008 -4544.1084 -145.2979 -0.1439 -0.4602 -0.0197 -0.0139 -0.7585 -0.2608 -1583.4269 -1201.8763 -836.6654 -0.1406 -0.2912 -0.0367 0 -1984.7886977 3.432E-9 1.657E-4 11.0664551,-2.9417179,-8.1247372,0.0013961,0.0056357,-0.0020608 C01 [X(C9H6Cl1N7S2)] 0.00014 -1.394046 0.0000922 @ 0.000000084 -0.000214155 -0.000224881 0.000148083 -0.000052988 -0.000000552 -0.000148088 -0.000052987 0.000013707 -0.000127068 -0.000112259 0.000033684 0.000127088 -0.000112152 0.000031788 0.000000013 0.000030059 0.000134362 -0.000068793 -0.000133031 -0.000244659 0.000068895 -0.000132911 -0.000246770 -0.000158400 0.000140463 -0.000005398 0.000158345 0.000140481 0.000009158 -0.000021902 0.000126426 -0.000183695 0.000021917 0.000126467 -0.000192954 0.000097643 -0.000131976 0.000027240 -0.000097614 -0.000132050 0.000008459 -0.000000256 0.000339706 0.000874800 0.000180596 0.000387435 0.000005551 -0.000180647 0.000387361 -0.000014442 -0.000139430 -0.000234971 -0.000003523 0.000139478 -0.000234958 0.000008555 0.000013453 -0.000012121 -0.000015279 -0.000013435 -0.000012146 -0.000008403 -0.000003415 -0.000092699 -0.000001691 0.000003451 -0.000092717 -0.000003563 -0.000044315 0.000037862 -0.000001151 0.000044318 0.000037864 -0.000000340 305.72619999999984 AuxInfo=1/0/N:18,19,16,17,15,11,12,13,14,1,9,10,8,7,6,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2,15.2/rA:25ClSSNNN2N2N2N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;s4s6s8;s5s6s7;s2s4s9;s3s5s10;s1s7s8;s2;s3;s9s16;s10s17;s4;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000254045 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H6ClN7S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.72619999999984 0 1 AuxInfo=1/0/N:18,19,16,17,15,11,12,13,14,1,9,10,8,7,6,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2,15.2/rA:25ClSSNNN2N2N2N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;s4s6s8;s5s6s7;s2s4s9;s3s5s10;s1s7s8;s2;s3;s9s16;s10s17;s4;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11129.inp" -scrdir="/scratch/" chk=000254045-Freq.chk nprocshared=4 mem=7GB #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 000254045 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 35 32 32 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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| 0.000875 0.000166 0.006829 0.002100 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.250593e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1638.2335302653 226 516 226 79 79 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 0 305.72619999999984 AuxInfo=1/0/N:18,19,16,17,15,11,12,13,14,1,9,10,8,7,6,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2,15.2/rA:25ClSSNNN2N2N2N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;s4s6s8;s5s6s7;s2s4s9;s3s5s10;s1s7s8;s2;s3;s9s16;s10s17;s4;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.632505 0.000000 7.632511 9.202198 0.000000 4.991495 2.790875 7.203542 0.000000 4.991496 7.203546 2.790876 4.792557 0.000000 4.536353 4.856252 4.856248 2.401460 2.401460 0.000000 2.691657 6.877784 5.009115 4.107914 2.303574 2.448572 0.000000 2.691656 5.009112 6.877784 2.303574 4.107914 2.448572 2.413847 0.000000 7.079355 2.694130 6.638085 2.444689 5.014503 3.013782 5.432551 4.456229 0.000000 7.079349 6.638081 2.694131 5.014493 2.444690 3.013774 4.456228 5.432545 3.999680 0.000000 3.960890 4.154116 6.182659 1.386499 3.583706 1.360112 2.725859 1.389241 3.118595 4.340445 0.000000 3.960890 6.182661 4.154116 3.583706 1.386499 1.360112 1.389242 2.725859 4.340453 3.118591 2.278652 0.000000 6.356348 1.872024 7.375498 1.394346 5.333840 3.009273 5.175303 3.665211 1.313735 4.883279 2.523486 4.355486 0.000000 6.356348 7.375498 1.872024 5.333836 1.394347 3.009269 3.665211 5.175300 4.883285 1.313736 4.355483 2.523484 5.530581 0.000000 1.811297 6.282944 6.282945 3.511935 3.511936 2.725068 1.345449 1.345448 5.366290 5.366288 2.286310 2.286311 4.790700 4.790700 0.000000 8.850261 1.798696 8.904419 3.860043 7.383022 5.282047 7.608451 6.159446 2.370526 6.218964 5.022117 6.637322 2.508257 7.211099 7.297712 0.000000 8.850261 8.904414 1.798697 7.383012 3.860043 5.282040 6.159447 7.608446 6.218961 2.370525 6.637315 5.022114 7.211092 2.508257 7.297711 8.264691 0.000000 8.432117 2.633046 7.593864 3.608146 6.280227 4.402340 6.830482 5.774717 1.399953 4.900106 4.477585 5.710650 2.245495 5.961010 6.746393 1.383094 6.890434 0.000000 8.432112 7.593858 2.633047 6.280215 3.608147 4.402332 5.774716 6.830475 4.900102 1.399953 5.710642 4.477581 5.961003 2.245494 6.746391 6.890433 1.383093 5.513229 0.000000 4.840364 2.815992 8.112332 1.024358 5.585124 3.259548 4.534368 2.319017 3.315528 6.012479 2.008819 4.285750 2.078774 6.253608 3.657959 4.262738 8.375814 4.306835 7.295611 0.000000 4.840368 8.112335 2.815995 5.585125 1.024357 3.259547 2.319019 4.534369 6.012488 3.315529 4.285751 2.008820 6.253612 2.078775 3.657961 8.375823 4.262740 7.295622 4.306836 6.289816 0.000000 9.894314 2.523471 9.826637 4.904354 8.427737 6.363392 8.695572 7.207894 3.416260 7.132565 6.099685 7.716234 3.578935 8.186362 8.369044 1.087145 9.065749 2.233788 7.682930 5.220028 9.428577 0.000000 9.894316 9.826632 2.523471 8.427728 4.904355 6.363385 7.207895 8.695568 7.132561 3.416260 7.716228 6.099683 8.186355 3.578935 8.369044 9.065748 1.087146 7.682929 2.233788 9.428569 5.220030 9.801445 0.000000 9.199063 3.694449 7.397336 4.548567 6.486900 4.922803 7.369723 6.598424 2.145810 4.738784 5.245760 6.139072 3.245138 5.934247 7.454843 2.195068 6.457990 1.090210 5.078922 5.323696 7.510977 2.689294 7.139923 0.000000 9.199054 7.397327 3.694448 6.486885 4.548567 4.922793 6.598421 7.369713 4.738775 2.145809 6.139061 5.245755 5.934235 3.245137 7.454839 6.457985 2.195068 5.078918 1.090209 7.510963 5.323696 7.139920 2.689294 4.463243 0.000000 C9H6ClN7S2 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 0 305.72619999999984 AuxInfo=1/0/N:18,19,16,17,15,11,12,13,14,1,9,10,8,7,6,4,5,2,3/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2,14.2,15.2/rA:25ClSSNNN2N2N2N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;s4s6s8;s5s6s7;s2s4s9;s3s5s10;s1s7s8;s2;s3;s9s16;s10s17;s4;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.2705956 0.1979868 0.1143329 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= 9591 NPrTT= 48000 LenC2= 7874 LenP2D= 24621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.65D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 212 212 212 212 212 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1984.37974089048 -1983.56954300587 0.810197884607 -1984.29907489722 -0.729531891348 -1984.75097742881 -0.451902531591 -1984.76407492738 -0.013097498574 -1984.78485311785 -0.020778190466 -1984.78827208736 -0.003418969516 -1984.78856758683 -0.000295499467 -1984.78859313883 -0.000025552001 -1984.78860017483 -0.000007035999 -1984.78869715446 -0.000096979624 -1984.78869660136 0.000000553092 -1984.78869737812 -0.000000776755 -1984.78869758733 -0.000000209213 -1984.78869766528 -0.000000077948 -1984.78869767141 -0.000000006125 -1984.78869767166 -0.000000000258 -1984.78869767172 -0.000000000054 -1984.78869767171 0.000000000011 -1984.78869767 19 1.978358643561e+03 -7.959153579740e+03 2.357772708242e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023058. IVT= 174904 IEndB= 174904 NGot= 939524096 MDV= 610349467 LenX= 610349467 LenY= 610297950 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= 25651 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334855995. 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= 25651 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= 1.49D-14 1.28D-09 XBig12= 8.42D+02 1.79D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.49D-14 1.28D-09 XBig12= 4.20D+02 5.12D+00. 75 vectors produced by pass 2 Test12= 1.49D-14 1.28D-09 XBig12= 1.62D+00 2.12D-01. 75 vectors produced by pass 3 Test12= 1.49D-14 1.28D-09 XBig12= 3.11D-03 6.84D-03. 72 vectors produced by pass 4 Test12= 1.49D-14 1.28D-09 XBig12= 2.60D-06 1.61D-04. 25 vectors produced by pass 5 Test12= 1.49D-14 1.28D-09 XBig12= 6.48D-10 3.20D-06. 2 vectors produced by pass 6 Test12= 1.49D-14 1.28D-09 XBig12= 2.27D-13 4.41D-08. 1 vectors produced by pass 7 Test12= 1.49D-14 1.28D-09 XBig12= 3.06D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 400 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.519 0.000 289.058 0.076 -0.011 67.303 610.430 0.000 584.392 0.302 0.017 100.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1606.600S 2018-02-14T17:53:06.000+01:00 -100.71459 -88.13555 -88.13554 -14.08082 -14.08082 -14.03355 -14.03355 -14.02768 -14.01762 -14.01761 -10.04620 -10.04620 -10.04213 -10.01787 -10.01786 -9.94952 -9.94952 -9.94670 -9.94670 -9.19360 -7.73679 -7.73679 -7.01963 -7.00610 -7.00454 -5.75852 -5.75852 -5.75455 -5.75455 -5.74809 -5.74809 -0.99088 -0.94391 -0.92627 -0.89591 -0.88518 -0.85646 -0.83424 -0.77696 -0.74700 -0.74653 -0.69902 -0.69881 -0.64580 -0.63386 -0.59311 -0.57074 -0.55690 -0.54594 -0.51777 -0.51191 -0.47170 -0.47102 -0.46553 -0.45235 -0.43419 -0.42860 -0.41249 -0.41084 -0.39390 -0.38481 -0.38388 -0.35578 -0.35235 -0.34182 -0.34154 -0.33780 -0.29643 -0.28118 -0.28043 -0.26899 -0.26414 -0.26228 -0.25288 -0.24842 -0.23343 -0.22099 -0.21119 -0.20989 -0.09807 -0.09246 -0.05392 -0.04531 -0.04522 -0.04243 -0.02108 0.00358 0.01221 0.02044 0.02128 0.05367 0.05878 0.06858 0.11210 0.12109 0.13015 0.13239 0.13259 0.14452 0.14721 0.17039 0.17080 0.20730 0.21008 0.21264 0.22848 0.23573 0.23992 0.25428 0.25491 0.26313 0.26611 0.26930 0.28823 0.29134 0.29363 0.30177 0.30283 0.31733 0.33485 0.33663 0.34728 0.34921 0.34993 0.35232 0.36764 0.36899 0.37493 0.37807 0.38210 0.38679 0.39179 0.39593 0.41157 0.41408 0.45558 0.47016 0.47890 0.48532 0.50289 0.51012 0.52163 0.52355 0.52753 0.55546 0.56733 0.56789 0.57891 0.58734 0.58811 0.59018 0.59258 0.59898 0.60695 0.62080 0.62494 0.63406 0.64577 0.67404 0.69804 0.71365 0.71752 0.72933 0.74601 0.75865 0.77357 0.77843 0.78065 0.81069 0.81998 0.82362 0.84255 0.86219 0.86842 0.89243 0.90803 0.95591 0.95653 1.00750 1.01732 1.06423 1.08293 1.11891 1.12080 1.13883 1.18285 1.24658 1.28524 1.28878 1.32699 1.36634 1.40641 1.42341 1.45233 1.50489 5.06873 5.06926 5.09092 5.09167 5.17294 5.17618 5.86631 5.88835 5.89673 7.35811 7.39038 8.83462 22.33748 22.38195 22.39331 22.40703 22.41647 22.43576 22.43684 22.60210 22.61681 31.42774 31.42807 31.46595 31.49357 31.49973 31.51844 31.52125 191.60878 191.64461 217.74011 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 Cl S S N N N N N N N C C C C C C C C C H H H H H H 0.009230 0.221131 0.221131 -0.301560 -0.301561 0.027589 -0.029744 -0.029744 0.050887 0.050887 0.106594 0.106594 -0.169781 -0.169780 -0.297821 -0.478218 -0.478218 -0.161193 -0.161193 0.358442 0.358442 0.272539 0.272539 0.261404 0.261404 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 17 18 19 Cl S S N N N N N N N C C C C C C C C C 0.009230 0.221131 0.221131 0.056881 0.056881 0.027589 -0.029744 -0.029744 0.050887 0.050887 0.106594 0.106594 -0.169781 -0.169780 -0.297821 -0.205679 -0.205679 0.100211 0.100211 0.00000 -4.53060976e-07 -1.39404613e+00 -3.09908798e-04 2.95518881e+02 1.24325167e-04 2.89057978e+02 7.57777290e-02 -1.12877522e-02 6.73034927e+01 -26.4946 -17.6165 -4.1442 -0.0011 0.0021 0.0023 0.6993 4.0911 42.5280 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 -26.3869 -17.5983 42.5280 46.8675 52.9352 95.3578 158.4511 172.3353 173.6114 174.2835 201.7545 250.8788 265.4645 274.9755 282.1648 411.5134 431.6739 500.8097 503.2399 524.8963 529.4710 585.8447 587.0626 599.1434 621.1506 629.6764 639.3055 684.9906 688.1481 694.1881 710.9087 717.1337 722.0124 776.1454 796.0062 816.5022 828.7044 838.6598 856.3122 862.5144 863.8261 905.8584 954.8578 1017.2048 1051.6236 1079.1203 1111.3105 1186.0613 1200.9695 1229.3888 1229.4304 1276.3227 1277.4797 1354.3108 1363.2268 1458.7106 1460.9042 1489.9504 1491.6414 1534.3174 1549.1831 1581.2735 1595.2799 3203.8746 3204.0363 3255.1022 3255.1186 3523.7741 3524.4645 8.9738 11.5274 8.2103 5.7884 9.0447 8.7548 12.5885 10.0843 13.3881 7.6534 12.1658 12.8462 12.6845 5.8410 5.0215 17.3710 11.0678 4.6745 4.6907 13.2345 13.0113 4.9159 4.9980 10.7155 3.6129 9.8998 1.8335 8.3167 1.6399 7.5614 1.6344 1.2716 1.6907 8.4417 8.0049 7.5472 6.0417 6.7488 11.5309 1.3291 1.3255 12.5941 5.8180 2.4651 1.5473 1.3995 2.7088 6.9317 8.2089 2.8241 2.3905 1.7075 1.7767 3.9293 6.5158 5.2226 5.2868 6.5544 3.4236 2.0470 2.4377 11.1461 10.5944 1.0920 1.0921 1.1011 1.1011 1.0760 1.0760 0.0037 0.0021 0.0087 0.0075 0.0149 0.0469 0.1862 0.1765 0.2378 0.1370 0.2918 0.4764 0.5267 0.2602 0.2356 1.7332 1.2151 0.6908 0.6999 2.1483 2.1491 0.9941 1.0149 2.2663 0.8213 2.3127 0.4415 2.2992 0.4575 2.1469 0.4867 0.3853 0.5193 2.9962 2.9884 2.9645 2.4446 2.7967 4.9817 0.5826 0.5828 6.0889 3.1254 1.5028 1.0082 0.9602 1.9711 5.7452 6.9759 2.5149 2.1288 1.6388 1.7083 4.2462 7.1344 6.5475 6.6479 8.5728 4.4881 2.8392 3.4470 16.4205 15.8855 6.6045 6.6053 6.8740 6.8741 7.8716 7.8751 0.0000 0.5347 0.3967 0.0000 0.3300 0.0180 1.3442 0.0002 0.0087 0.2129 0.0078 5.6303 5.5813 0.0001 10.3415 10.6791 2.8289 0.0000 3.5591 1.9345 57.5852 0.0001 27.3921 16.9370 58.0191 29.0320 0.0004 15.9887 211.0502 0.5357 0.0001 56.9855 0.0001 22.2332 55.9978 59.0059 0.0365 3.5228 11.3471 0.0000 4.3993 89.4087 79.0075 16.4781 16.5720 55.8386 94.0945 15.5402 254.8001 34.9730 3.5921 0.1057 17.4930 15.9585 713.2787 206.3509 2.4034 2547.5718 33.8866 27.4197 145.9040 1.2393 671.6916 5.3559 10.3191 2.6792 0.1769 94.0388 52.0507 17 16 16 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.20 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.34 0.00 0.00 -0.34 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.30 0.00 0.00 -0.30 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.48 0.00 0.00 -0.48 0.00 0.00 -0.03 0.00 0.00 0.32 0.00 0.00 0.32 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.32 0.00 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