Gaussian 09 GINC-KIMIK2033 CBGUSER 000113119 EM64L-G09RevD.01 8-Aug-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 244.18299999999988 0 1 AuxInfo=1/0/N:17,13,15,12,16,8,9,14,10,11,6,7,3,4,5,2,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:23SOOO1O1N2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1;s1;s1;;s2s6;;s8;s1s8;s2s9;s8;s9;s6s11;s10;s12s14;s13s15;s12;s13;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14500.inp" -scrdir="/scratch/" chk=000113119.chk nprocshared=4 mem=7GB #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 000113119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 2 0 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 (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 1 1 1 1 2 2 3 6 6 8 8 8 9 9 10 11 12 12 13 13 14 15 15 16 17 3 4 5 10 7 11 23 7 14 9 10 12 11 13 15 14 16 18 17 19 16 17 20 21 22 1.6321 1.4524 1.4513 1.7572 1.3994 1.3608 0.9861 1.3314 1.3656 1.4161 1.4033 1.4092 1.4033 1.406 1.399 1.3764 1.405 1.0838 1.3928 1.0864 1.3997 1.3961 1.0861 1.0852 1.0863 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 3 3 3 4 4 5 7 1 7 2 9 9 10 8 8 11 1 1 8 2 2 9 8 8 16 9 9 17 6 6 11 10 10 17 12 12 14 13 13 15 1 1 1 1 1 1 2 3 6 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 17 17 17 4 5 10 5 10 10 11 23 14 6 10 12 12 11 13 13 8 15 15 9 14 14 16 18 18 17 19 19 11 16 16 17 20 20 14 21 21 15 22 22 107.2671 108.3987 104.8439 121.1169 107.5733 106.5282 107.9662 115.4438 108.8972 107.7193 117.8383 119.9988 122.1629 116.1443 121.5274 122.3283 122.6765 116.5894 120.7341 128.5699 106.9736 124.4565 121.8143 123.1855 114.9369 119.1936 121.2412 119.5651 108.4437 132.1612 119.3951 120.5531 122.132 117.3146 118.191 120.532 121.2738 120.1534 119.9264 119.9202 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 10 3 3 4 4 5 5 11 7 7 14 7 7 10 10 12 12 9 9 12 12 9 9 10 10 8 8 13 13 8 8 11 11 1 1 8 8 2 2 9 9 8 8 18 18 9 9 19 19 6 6 11 11 10 10 20 20 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 10 10 10 10 10 10 7 11 11 7 14 14 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 23 23 23 8 15 8 15 8 15 6 9 14 2 11 16 11 13 11 13 1 15 1 15 16 18 16 18 2 14 2 14 17 19 17 19 17 20 17 20 6 16 6 16 14 21 14 21 15 22 15 22 12 21 12 21 13 22 13 22 -52.5275 175.1174 61.6442 70.0463 -109.9978 -175.9971 3.9588 -44.7406 135.2153 0.0427 -179.9904 -0.0242 -0.0441 0.0295 -179.9902 179.992 -0.0205 -0.0094 179.9781 179.9696 0.0155 -0.029 -179.9831 -0.0059 176.9548 179.9927 -3.0466 179.9824 0.0216 -0.005 -179.9658 0.0052 179.9982 179.9919 -0.0151 -179.9521 0.2292 0.0048 -179.814 -0.0023 -179.9855 179.9656 -0.0176 0.0104 179.3692 -177.1847 2.1741 0.0156 179.9515 -179.9775 -0.0416 -179.9776 0.6685 0.0009 -179.353 -0.0207 -179.9566 179.8066 -0.1293 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-06 134 138 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 23 23 23 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= 36420 LenC2= 6324 LenP2D= 21403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.57D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00852 0.01232 0.01660 0.01946 0.01979 0.01988 0.02020 0.02036 0.02054 0.02077 0.02098 0.02125 0.02157 0.02175 0.02183 0.02229 0.02549 0.05976 0.09895 0.11160 0.11704 0.15328 0.15975 0.16001 0.16005 0.16040 0.16411 0.16969 0.18385 0.21874 0.22258 0.22631 0.24062 0.24758 0.24874 0.25097 0.26037 0.26832 0.27053 0.28761 0.35238 0.35260 0.35289 0.35417 0.35723 0.38393 0.41386 0.41914 0.43258 0.43941 0.44733 0.45132 0.45711 0.46007 0.46422 0.47936 0.49137 0.50455 0.52346 0.64967 0.68572 0.85783 RFO step: Lambda=-1.46990446D-06. 1 2 3 0.00148954 0.00000526 0.00000000 0.00000575 0.00000218 0.00000218 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 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 D53 D54 D55 D56 D57 D58 D59 3.51254 3.05317 3.06000 3.57024 3.46056 2.53022 1.89301 2.34485 2.64382 2.74876 2.70078 2.73296 2.72253 2.69477 2.63236 2.70744 2.62730 2.06327 2.64185 2.06817 2.68509 2.69038 2.06954 2.06482 2.06628 1.91220 1.87950 1.66185 2.08233 1.90251 1.97774 1.73083 1.87689 2.07834 1.75518 1.99720 2.11215 2.17384 2.04959 2.11728 2.11631 2.11634 1.98615 2.18069 2.20946 1.99531 2.07841 2.11191 2.08113 2.09004 2.10810 2.06546 2.10963 1.86510 2.26741 2.15067 2.07288 2.09327 2.11702 2.06364 2.12190 2.09764 2.09020 2.10622 2.08676 1.19048 -1.09925 -3.13267 1.26204 -1.88259 -3.05294 0.08562 -0.68946 2.44910 0.00290 3.14014 -0.00162 -0.00328 0.00260 -3.14064 3.13623 -0.00114 -0.00391 -3.14129 3.13731 -0.00089 -0.00578 3.13920 0.00420 -3.12176 -3.13580 0.02144 -3.14058 0.00119 -0.00320 3.13857 -0.00085 -3.14129 -3.13806 0.00468 -3.13364 0.00335 0.00478 -3.14141 0.00005 -3.14004 3.14149 0.00140 -0.00155 -3.14023 3.12433 -0.01435 0.00481 -3.14127 -3.13796 -0.00086 -3.14096 -0.00224 -0.00125 3.13747 -0.00664 3.13939 3.13962 0.00246 -0.00014 0.00075 -0.00006 0.00007 -0.00017 -0.00021 0.00004 -0.00025 -0.00005 -0.00001 -0.00002 -0.00004 0.00001 -0.00006 -0.00004 0.00006 0.00003 0.00000 0.00003 -0.00001 -0.00006 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00011 -0.00008 0.00000 -0.00003 0.00001 -0.00006 0.00001 -0.00004 0.00013 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00005 -0.00006 -0.00001 0.00004 -0.00004 -0.00001 0.00003 -0.00002 -0.00007 0.00004 0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00007 0.00000 -0.00001 0.00004 0.00004 -0.00002 -0.00002 -0.00005 -0.00004 -0.00014 0.00006 0.00008 0.00015 -0.00012 -0.00009 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00014 0.00033 0.00040 0.00049 -0.00665 0.00055 0.00003 0.00044 0.00023 0.00010 -0.00009 -0.00010 -0.00038 -0.00004 -0.00007 -0.00057 0.00010 -0.00002 -0.00001 -0.00001 -0.00007 0.00002 -0.00004 -0.00002 -0.00002 0.00059 -0.00008 -0.00051 -0.00003 -0.00036 0.00034 0.00054 0.00040 -0.00204 0.00210 -0.00007 -0.00002 0.00009 -0.00030 0.00002 0.00029 0.00003 -0.00015 0.00012 0.00013 -0.00064 0.00051 0.00006 0.00006 -0.00013 -0.00002 0.00012 -0.00010 0.00003 0.00010 -0.00013 -0.00007 0.00012 -0.00005 -0.00012 0.00001 0.00012 0.00003 -0.00004 0.00000 0.00781 0.00748 0.00734 0.00056 0.00055 0.00091 0.00089 0.00082 0.00081 -0.00024 0.00026 -0.00032 0.00076 -0.00103 -0.00070 -0.00001 -0.00010 -0.00037 -0.00046 0.00008 0.00010 0.00045 0.00047 0.00011 0.00017 -0.00029 -0.00023 -0.00025 0.00035 -0.00016 0.00044 -0.00002 -0.00008 -0.00011 -0.00017 0.00004 0.00005 0.00002 0.00003 0.00074 0.00044 0.00021 -0.00009 0.00017 -0.00008 0.00011 -0.00014 0.00015 0.00005 0.00021 0.00011 -0.00055 -0.00031 -0.00018 0.00007 -0.00015 -0.00005 -0.00016 -0.00006 -0.00076 0.00072 -0.00026 0.00035 -0.00051 -0.00006 0.00005 0.00009 0.00024 0.00001 -0.00003 -0.00003 0.00004 -0.00004 -0.00008 -0.00002 0.00003 0.00002 0.00003 0.00000 -0.00006 0.00000 -0.00002 0.00000 0.00001 -0.00052 0.00055 0.00009 0.00007 -0.00017 -0.00004 0.00032 -0.00012 0.00025 -0.00023 -0.00001 0.00004 -0.00003 0.00001 -0.00004 0.00002 -0.00013 0.00003 0.00010 0.00014 -0.00006 -0.00008 -0.00004 0.00013 -0.00009 -0.00001 0.00009 -0.00009 -0.00027 0.00019 0.00009 -0.00011 -0.00001 0.00012 -0.00001 -0.00005 0.00006 0.00006 -0.00006 0.00000 0.00126 0.00113 0.00099 -0.00090 -0.00068 -0.00147 -0.00124 -0.00156 -0.00133 -0.00169 0.00082 0.00148 0.00134 -0.00057 -0.00053 -0.00006 0.00024 0.00024 0.00055 -0.00004 -0.00029 -0.00035 -0.00061 -0.00010 -0.00036 0.00024 -0.00002 0.00066 -0.00002 0.00036 -0.00033 -0.00003 0.00004 0.00028 0.00036 -0.00012 0.00024 0.00011 0.00048 -0.00092 -0.00096 -0.00032 -0.00036 -0.00027 0.00019 -0.00001 0.00045 -0.00016 0.00006 -0.00024 -0.00001 0.00046 0.00001 0.00050 0.00005 0.00013 -0.00010 -0.00024 -0.00047 -0.00090 0.00105 0.00014 0.00084 -0.00715 0.00048 0.00007 0.00052 0.00047 0.00010 -0.00012 -0.00013 -0.00034 -0.00009 -0.00015 -0.00059 0.00014 0.00000 0.00002 -0.00001 -0.00013 0.00003 -0.00006 -0.00003 -0.00001 0.00007 0.00047 -0.00042 0.00004 -0.00053 0.00030 0.00086 0.00028 -0.00179 0.00187 -0.00008 0.00002 0.00006 -0.00029 -0.00002 0.00031 -0.00010 -0.00012 0.00021 0.00027 -0.00070 0.00043 0.00002 0.00020 -0.00022 -0.00003 0.00022 -0.00019 -0.00024 0.00028 -0.00004 -0.00018 0.00011 0.00007 -0.00014 -0.00004 0.00018 0.00009 -0.00010 0.00001 0.00907 0.00862 0.00834 -0.00034 -0.00013 -0.00056 -0.00035 -0.00074 -0.00053 -0.00194 0.00109 0.00117 0.00211 -0.00159 -0.00122 -0.00007 0.00015 -0.00012 0.00009 0.00004 -0.00019 0.00010 -0.00013 0.00001 -0.00019 -0.00005 -0.00025 0.00041 0.00033 0.00019 0.00011 -0.00006 -0.00004 0.00017 0.00018 -0.00009 0.00029 0.00013 0.00051 -0.00018 -0.00052 -0.00010 -0.00044 -0.00010 0.00010 0.00011 0.00031 -0.00001 0.00011 -0.00003 0.00010 -0.00010 -0.00030 0.00032 0.00012 -0.00002 -0.00014 -0.00040 -0.00052 3.51164 3.05422 3.06014 3.57108 3.45341 2.53070 1.89309 2.34537 2.64429 2.74886 2.70066 2.73282 2.72219 2.69468 2.63221 2.70686 2.62744 2.06327 2.64187 2.06816 2.68496 2.69041 2.06948 2.06479 2.06627 1.91227 1.87997 1.66143 2.08237 1.90198 1.97804 1.73170 1.87717 2.07655 1.75705 1.99712 2.11217 2.17390 2.04929 2.11726 2.11662 2.11625 1.98603 2.18090 2.20973 1.99461 2.07884 2.11193 2.08133 2.08983 2.10807 2.06568 2.10944 1.86486 2.26770 2.15063 2.07270 2.09338 2.11709 2.06351 2.12186 2.09782 2.09029 2.10612 2.08677 1.19955 -1.09064 -3.12433 1.26170 -1.88272 -3.05350 0.08526 -0.69019 2.44857 0.00096 3.14123 -0.00045 -0.00118 0.00101 3.14133 3.13616 -0.00100 -0.00404 -3.14120 3.13736 -0.00108 -0.00569 3.13907 0.00420 -3.12195 -3.13585 0.02119 -3.14017 0.00152 -0.00300 3.13868 -0.00090 -3.14133 -3.13789 0.00486 -3.13372 0.00364 0.00492 -3.14091 -0.00013 -3.14055 3.14138 0.00096 -0.00164 -3.14012 3.12443 -0.01405 0.00479 -3.14116 -3.13799 -0.00076 -3.14106 -0.00254 -0.00093 3.13759 -0.00666 3.13925 3.13922 0.00194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000749 0.000085 0.009697 0.001490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.994419e-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 1 1 1 1 2 2 3 6 6 8 8 8 9 9 10 11 12 12 13 13 14 15 15 16 17 3 4 5 10 7 11 23 7 14 9 10 12 11 13 15 14 16 18 17 19 16 17 20 21 22 1.8588 1.6157 1.6193 1.8893 1.8313 1.3389 1.0017 1.2408 1.3991 1.4546 1.4292 1.4462 1.4407 1.426 1.393 1.4327 1.3903 1.0918 1.398 1.0944 1.4209 1.4237 1.0952 1.0927 1.0934 -DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 3 4 4 5 7 1 7 2 9 9 10 8 8 11 1 1 8 2 2 9 8 8 16 9 9 17 6 6 11 10 10 17 12 12 14 13 13 15 1 1 1 1 1 1 2 3 6 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 17 17 17 4 5 10 5 10 10 11 23 14 6 10 12 12 11 13 13 8 15 15 9 14 14 16 18 18 17 19 19 11 16 16 17 20 20 14 21 21 15 22 22 109.5607 107.6872 95.2171 119.309 109.0057 113.3164 99.1694 107.5379 119.0802 100.5643 114.4312 121.0171 124.5516 117.4328 121.3113 121.2555 121.2576 113.7978 124.9443 126.5927 114.3231 119.0842 121.0033 119.24 119.7507 120.7853 118.342 120.8727 106.8626 129.9132 123.2241 118.7675 119.9355 121.2965 118.2381 121.5756 120.186 119.7595 120.6775 119.5625 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-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 10 3 3 4 4 5 5 11 7 7 14 7 7 10 10 12 12 9 9 12 12 9 9 10 10 8 8 13 13 8 8 11 11 1 1 8 8 2 2 9 9 8 8 18 18 9 9 19 19 6 6 11 11 10 10 20 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 10 10 10 10 10 10 7 11 11 7 14 14 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 23 23 23 8 15 8 15 8 15 6 9 14 2 11 16 11 13 11 13 1 15 1 15 16 18 16 18 2 14 2 14 17 19 17 19 17 20 17 20 6 16 6 16 14 21 14 21 15 22 15 22 12 21 12 21 13 22 13 68.2095 -62.9825 -179.4885 72.3096 -107.8646 -174.9204 4.9054 -39.5029 140.323 0.1663 179.9168 -0.0929 -0.1882 0.1488 180.0547 179.693 -0.0656 -0.2241 -179.9827 179.7548 -0.0508 -0.3315 179.8629 0.2404 -178.8634 -179.668 1.2282 -179.942 0.0681 -0.1832 179.8269 -0.0485 -179.9828 -179.7978 0.2679 -179.5443 0.192 0.2741 -179.9896 0.0029 -179.9108 179.994 0.0803 -0.0886 -179.9217 179.0107 -0.8224 0.2754 -179.9817 -179.792 -0.0491 -179.964 -0.1285 -0.0716 179.7639 -0.3805 179.8737 179.887 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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|-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 0 244.18299999999988 AuxInfo=1/0/N:17,13,15,12,16,8,9,14,10,11,6,7,3,4,5,2,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:23SOOO1O1N2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1;s1;s1;;s2s6;;s8;s1s8;s2s9;s8;s9;s6s11;s10;s12s14;s13s15;s12;s13;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.476220 0.000000 1.632058 6.855049 0.000000 1.452361 7.487516 2.485986 0.000000 1.451349 6.645731 2.503052 2.528718 0.000000 6.748266 2.205685 6.903564 8.024115 6.560679 0.000000 7.324859 1.399413 7.578344 8.473412 7.305207 1.331381 0.000000 2.778409 3.704394 3.348775 3.911183 3.093211 4.150443 4.573271 0.000000 4.066897 2.490446 4.620053 5.002487 4.448372 3.575960 3.607205 1.416072 0.000000 1.757207 4.894157 2.687155 2.595809 2.577841 5.549053 5.897363 1.403276 2.414610 0.000000 5.170681 1.360790 5.554209 6.259254 5.310666 2.224521 2.232687 2.392885 1.403338 3.672574 0.000000 3.115318 4.081464 3.365078 4.503459 2.922133 3.734381 4.543259 1.409216 2.446759 2.461798 2.739296 0.000000 4.561512 3.006204 5.243711 5.135767 5.201746 4.671316 4.357388 2.462590 1.406010 2.806902 2.461003 3.742600 0.000000 5.383521 2.199947 5.591798 6.661912 5.244366 1.365561 2.194307 2.809351 2.459568 4.212458 1.376393 2.406498 3.742249 0.000000 2.691797 5.168804 3.640379 2.826529 3.713665 6.302705 6.377391 2.435792 2.779972 1.399027 4.182262 3.737137 2.417130 5.059360 0.000000 4.516730 3.522844 4.625126 5.907822 4.187854 2.527820 3.572697 2.459141 2.858073 3.750336 2.396845 1.404983 4.263972 1.399711 4.894817 0.000000 4.009395 4.394637 4.832556 4.215853 4.894847 5.939387 5.729821 2.825863 2.413960 2.427358 3.716211 4.234818 1.392820 4.873528 1.396087 5.101094 0.000000 2.742011 5.156330 2.816518 4.193236 2.293972 4.613991 5.540133 2.198305 3.448903 2.764312 3.820412 1.083822 4.653056 3.358006 4.155691 2.105396 4.924713 0.000000 5.647276 2.748480 6.291316 6.178342 6.261489 4.762485 4.146690 3.450447 2.177479 3.893220 2.732017 4.622324 1.086358 4.106920 3.398381 4.907643 2.147856 5.599808 0.000000 2.838992 6.231527 3.819107 2.396949 3.997532 7.383679 7.458297 3.431621 3.865326 2.180153 5.268013 4.636950 3.381595 6.126705 1.086054 5.877473 2.126051 4.886460 4.266483 0.000000 5.103931 4.370908 5.055584 6.543233 4.570451 2.880908 4.126422 3.439706 3.943149 4.627349 3.388940 2.168094 5.349078 2.171124 5.860270 1.085159 6.159393 2.413980 5.977472 6.796097 0.000000 4.845477 5.078256 5.675065 4.784940 5.803974 6.822257 6.461884 3.912143 3.401684 3.409468 4.606275 5.321134 2.151675 5.843657 2.154547 6.162381 1.086317 5.995800 2.470795 2.436412 7.228372 0.000000 2.240258 6.963078 0.986069 2.719909 3.384104 7.207523 7.766162 3.658108 4.746817 2.919025 5.740173 3.908737 5.186496 5.925642 3.574480 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0.000000 1.615670 7.755116 2.841883 0.000000 1.619283 7.023797 2.811755 2.791747 0.000000 6.909885 2.392984 6.919607 8.338928 6.844661 0.000000 7.642651 1.831250 7.705205 8.962000 7.738094 1.240843 0.000000 2.900717 3.749725 3.374023 4.184622 3.406614 4.188043 4.783290 0.000000 4.207950 2.483588 4.623787 5.272183 4.809890 3.632506 3.871274 1.454579 0.000000 1.889291 4.904331 2.768218 2.857964 2.934840 5.607878 6.134970 1.429192 2.424465 0.000000 5.374976 1.338935 5.610218 6.592285 5.712981 2.274404 2.434682 2.474337 1.440700 3.741250 0.000000 3.257453 4.193018 3.445601 4.806325 3.166695 3.760223 4.675672 1.446219 2.524943 2.545319 2.863822 0.000000 4.672786 2.982246 5.214396 5.347415 5.566561 4.769175 4.708922 2.511022 1.426012 2.788006 2.498211 3.832671 0.000000 5.513343 2.329305 5.593548 6.941735 5.513773 1.399051 2.276960 2.807541 2.476894 4.234645 1.432717 2.412721 3.792577 0.000000 2.762917 5.193038 3.655792 2.990657 4.039251 6.405482 6.703935 2.502724 2.834560 1.392985 4.275178 3.837800 2.440725 5.118488 0.000000 4.645470 3.665313 4.669369 6.195234 4.405356 2.554846 3.635628 2.468983 2.912409 3.801229 2.510460 1.390310 4.338329 1.420887 4.971639 0.000000 4.114435 4.378730 4.828474 4.399244 5.262314 6.042880 6.081011 2.897769 2.455329 2.424071 3.776804 4.343805 1.398006 4.932063 1.423686 5.185332 0.000000 2.803353 5.284376 2.948920 4.415091 2.373393 4.686205 5.685929 2.196878 3.504909 2.799212 3.955445 1.091836 4.704617 3.408985 4.189674 2.152115 4.980110 0.000000 5.767126 2.657793 6.251570 6.398712 6.631121 4.831906 4.487286 3.487750 2.170965 3.882242 2.706432 4.694360 1.094428 4.130333 3.441039 4.960216 2.173107 5.645356 0.000000 2.812075 6.273528 3.796246 2.418547 4.217393 7.485602 7.799074 3.479075 3.929505 2.159243 5.370012 4.704353 3.440540 6.179580 1.095154 5.929891 2.201386 4.869965 4.359553 0.000000 5.260072 4.514239 5.157790 6.859733 4.758585 2.870838 4.088024 3.470010 4.004733 4.710775 3.490572 2.172043 5.430726 2.184969 5.958469 1.092658 6.257998 2.504343 6.031489 6.866627 0.000000 4.942224 5.056449 5.665859 4.929719 6.167973 6.938546 6.840338 3.991138 3.450006 3.413758 4.665597 5.437220 2.170215 5.912690 2.181408 6.255410 1.093431 6.056163 2.517466 2.532097 7.334450 0.000000 2.362336 7.807561 1.001739 3.073907 2.998306 7.722457 8.573109 4.298887 5.597332 3.672399 6.544925 4.196795 6.204004 6.418725 4.525073 5.378456 5.764007 3.507196 7.247868 4.514848 5.720390 6.561221 0.000000 0.9306491 0.2695898 0.2212794 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= 186 186 186 186 186 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 36420 LenC2= 6262 LenP2D= 20961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.68D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1191.21002228408 -1190.54195296149 0.668069322584 -1191.40517627906 -0.863223317568 -1191.66048028467 -0.255304005605 -1191.72814711837 -0.067666833706 -1191.75991755557 -0.031770437195 -1191.76137749732 -0.001459941754 -1191.76209040989 -0.000712912567 -1191.76215719949 -0.000066789606 -1191.76216293484 -0.000005735347 -1191.76216533432 -0.000002399474 -1191.76220806400 -0.000042729689 -1191.76220741067 0.000000653333 -1191.76220834256 -0.000000931891 -1191.76220836267 -0.000000020112 -1191.76220840899 -0.000000046316 -1191.76220841227 -0.000000003278 -1191.76220841248 -0.000000000216 -1191.76220841255 -0.000000000063 -1191.76220841259 -0.000000000044 -1191.76220841 20 1.189583370177e+03 -5.445418084711e+03 1.741149810334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 939524096 MDV= 774765336 LenX= 774765336 LenY= 774728795 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.58656732e-01 -1.42157729e+00 1.14908044e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.068000362 -0.040738232 0.030725523 0.019769572 -0.057706778 0.000503957 -0.006165350 0.047273019 0.074162887 0.141048066 -0.098548251 -0.012253441 -0.022131069 0.127754719 -0.106942624 -0.040642371 0.002699112 0.000528131 -0.037730109 0.046068750 0.000044629 0.006869245 0.008073204 -0.001751022 -0.013461103 -0.016000832 -0.000671593 -0.020030841 -0.048133164 0.009860953 0.011546929 -0.010378805 -0.000084843 -0.028883524 0.037223725 0.005412787 0.006676832 -0.012056827 0.000236853 0.015845913 0.010077201 -0.001733816 0.012820166 0.006013899 0.000597930 0.023962275 0.009589482 0.000568717 -0.014427337 -0.010567181 -0.000139429 0.007780925 -0.001126440 -0.003022865 -0.006080981 -0.001049290 0.000054429 0.007977607 0.003872547 -0.000716563 -0.001498375 0.004977796 -0.000085558 0.001494929 -0.004860942 -0.000169358 0.003258963 -0.002456711 0.004874316 0.141048066 0.036076452 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1191.86065683016 -1191.86082648997 -0.000169659817 -1191.86077460612 0.000051883858 -1191.86082981806 -0.000055211947 -1191.86083184244 -0.000002024377 -1191.86092632396 -0.000094481515 -1191.86092506235 0.000001261606 -1191.86092654385 -0.000001481500 -1191.86092645844 0.000000085406 -1191.86092658497 -0.000000126529 -1191.86092660148 -0.000000016511 -1191.86092660270 -0.000000001216 -1191.86092660278 -0.000000000076 -1191.86092660280 -0.000000000022 -1191.86092660277 0.000000000026 -1191.86092660 15 1.187261612386e+03 -5.336073543258e+03 1.688756139412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 939524096 MDV= 774765336 LenX= 774765336 LenY= 774728795 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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 V V -88.337299 -18.835028 -18.818466 -18.800942 -18.800127 -14.129972 -14.113269 -10.013710 -9.993272 -9.993170 -9.981905 -9.974322 -9.963676 -9.957955 -9.956318 -9.953785 -9.944757 -7.927692 -5.947270 -5.946415 -5.944804 -1.055996 -1.020310 -0.969443 -0.934442 -0.916513 -0.849182 -0.808022 -0.757978 -0.748765 -0.712595 -0.666664 -0.652758 -0.611224 -0.578515 -0.562119 -0.525669 -0.510597 -0.495163 -0.481312 -0.471115 -0.453986 -0.451820 -0.446388 -0.429231 -0.417181 -0.399426 -0.396316 -0.388526 -0.382783 -0.366078 -0.361505 -0.357124 -0.342646 -0.330027 -0.301591 -0.295401 -0.293679 -0.286985 -0.279790 -0.273469 -0.271323 -0.262061 -0.232462 -0.138242 -0.132550 -0.119015 -0.116095 -0.077165 -0.069549 -0.041610 -0.019645 -0.004810 0.016585 0.036092 0.077797 0.084326 0.098233 0.108175 0.114269 0.125033 0.138010 0.152691 0.173888 0.181468 0.192862 0.209021 0.212185 0.224066 0.225989 0.243448 0.258026 0.266814 0.277230 0.280144 0.293457 0.310119 0.312494 0.321729 0.323854 0.332543 0.336927 0.341103 0.349137 0.361174 0.367097 0.376126 0.383341 0.390397 0.390994 0.405936 0.414246 0.435027 0.440999 0.452905 0.467548 0.470856 0.477994 0.498732 0.501304 0.519309 0.526403 0.534487 0.552015 0.569295 0.573862 0.583422 0.588540 0.599010 0.615033 0.624305 0.635094 0.660873 0.694486 0.717399 0.735826 0.741094 0.751623 0.756083 0.764403 0.774409 0.778600 0.798511 0.826116 0.833490 0.852550 0.876657 0.910905 0.921442 0.955933 0.967176 0.987449 1.001949 1.016268 1.040575 1.098974 1.133410 1.153746 1.179213 1.187483 1.227000 1.235739 1.293206 1.359623 1.391760 1.412062 1.418934 1.588263 1.685304 4.998607 5.040483 5.089064 7.325251 22.202652 22.439009 22.528064 22.537413 22.556441 22.605020 22.663290 22.675707 22.721263 22.745432 31.273736 31.485432 41.338767 41.392506 41.437859 41.493017 191.561901 121.098331 29.116962 29.119243 29.118049 29.118419 22.047999 22.042333 15.951649 15.952067 15.952677 15.953935 15.953146 15.954038 15.954602 15.954014 15.955285 15.954072 18.408185 17.470700 17.476509 17.477537 2.181387 2.582201 2.678536 2.776072 2.868557 1.564478 1.676536 1.776579 1.800643 1.844391 2.443265 1.744558 1.629228 1.702203 1.928795 1.645427 1.579491 2.120724 1.613332 1.777626 1.456722 1.333956 1.696128 2.540449 1.462297 1.536272 1.188050 2.006990 2.045464 1.654435 1.896407 1.636744 1.735897 1.190422 2.194141 1.924291 2.397123 1.919606 2.200515 1.406778 2.242679 2.465939 1.535719 3.057643 2.126947 2.527056 2.188223 2.504917 1.955277 2.083395 2.823686 2.847221 1.983362 1.504668 1.508692 1.324510 2.067639 1.591151 1.417382 1.654681 1.522940 1.874625 1.529483 1.388432 1.723478 1.365469 1.396542 1.660770 1.293848 2.061505 1.314385 1.868692 1.672260 1.546147 1.778306 2.009452 1.525318 1.856163 1.943225 1.649522 1.610061 1.866097 2.229081 1.649264 2.041224 2.206320 1.912701 2.167107 1.773501 2.234963 2.132801 2.126076 2.415872 2.226226 2.653431 1.799835 1.969778 2.561175 2.153631 2.397980 1.692936 2.537194 2.370702 2.755180 2.425973 1.873389 2.414829 3.511124 2.557365 2.752815 2.612759 2.538825 2.320001 2.564372 2.478227 2.457271 2.455907 2.285673 2.331416 2.468334 2.437023 2.754006 2.760385 2.583091 2.635824 2.902921 2.694264 2.878475 2.934508 2.971835 2.902197 3.016810 3.024858 2.965628 2.966074 3.047221 3.107976 3.265295 3.241729 3.380550 3.224817 4.107913 3.870831 4.227208 3.070420 3.412270 4.793003 5.246908 13.807217 13.874806 13.874392 29.727406 57.412526 57.407778 57.406249 57.405825 57.407923 57.403289 57.403283 57.400165 57.391351 57.378064 80.090220 80.048782 105.861045 105.855654 105.852054 105.840985 495.365569 1.187261612386D+03 PT3755.800S Tue Aug 8 21:22:37 2017 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 S O O O O N N C C C C C C C C C C H H H H H H 1.177627 -0.169668 -0.578773 -0.537682 -0.512564 -0.047306 0.013729 0.489357 0.317486 -0.388170 0.045700 -0.359225 -0.392218 -0.076888 -0.257675 -0.324004 -0.218008 0.297629 0.282796 0.302709 0.272606 0.257679 0.404861 0.00000 -14.12997 -14.11327 -10.01371 -9.99327 -9.99317 -9.98190 -9.97432 -9.96368 -9.95795 -9.95632 -9.95378 -9.94476 -7.92769 -5.94727 -5.94641 -5.94480 -1.05600 -1.02031 -0.96944 -0.93444 -0.91651 -0.84918 -0.80802 -0.75798 -0.74877 -0.71259 -0.66666 -0.65276 -0.61122 -0.57851 -0.56212 -0.52567 -0.51060 -0.49516 -0.48131 -0.47111 -0.45399 -0.45182 -0.44639 -0.42923 -0.41718 -0.39943 -0.39632 -0.38853 -0.38278 -0.36608 -0.36151 -0.35712 -0.34265 -0.33003 -0.30159 -0.29540 -0.29368 -0.28698 -0.27979 -0.27347 -0.27132 -0.26206 -0.23246 -0.13824 -0.13255 -0.11902 -0.11609 -0.07717 -0.06955 -0.04161 -0.01965 -0.00481 0.01658 0.03609 0.07780 0.08433 0.09823 0.10817 0.11427 0.12503 0.13801 0.15269 0.17389 0.18147 0.19286 0.20902 0.21218 0.22407 0.22599 0.24345 0.25803 0.26681 0.27723 0.28014 0.29346 0.31012 0.31249 0.32173 0.32385 0.33254 0.33693 0.34110 0.34914 0.36117 0.36710 0.37613 0.38334 0.39040 0.39099 0.40594 0.41425 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-0.01818 0.01484 0.24040 1.17440 0.81401 0.75828 0.56798 0.97541 0.90602 0.72851 0.15734 -0.02183 0.20553 1.17437 0.81406 0.75332 0.54920 0.91397 0.95086 0.75277 0.05118 0.13962 0.22322 1.17439 0.81413 0.75479 0.54033 0.90868 0.94656 0.75680 -0.05077 0.14757 0.23578 0.50731 0.20456 0.51044 0.20425 0.50392 0.19519 0.50891 0.22241 0.51252 0.23147 0.47296 0.14165 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 S O O O O N N C C C C C C C C C C H H H H H H 0.967998 -0.233284 -0.560838 -0.497193 -0.495790 -0.003535 0.028907 0.498899 0.297588 -0.228394 -0.007699 -0.368781 -0.380317 0.014487 -0.265637 -0.322563 -0.228259 0.288132 0.285307 0.300893 0.268674 0.256007 0.385398 0.00000 3.22744886e-02 -2.73876897e-01 5.05389847e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0820 -0.6961 1.2846 1.4634 -128.6002 -91.0354 -107.9294 -3.7502 7.7311 5.3084 -19.4119 18.1530 1.2589 -3.7502 7.7311 5.3084 -60.8312 -26.0551 -7.5288 -16.1411 25.3075 34.8582 -29.0424 3.2645 9.4275 21.6897 -5038.7955 -1142.1776 -256.2206 58.5774 138.4054 -63.4277 13.2826 -15.5684 -3.1287 -924.7998 -740.0324 -276.3319 81.0312 38.4528 12.7587 0 -1191.8609266 6.048E-9 1.779E-4 -14.4322642,13.4962755,0.9359887,-2.7881495,5.7479018,3.9466396 C01 [X(C10H6N2O4S1)] 0.0322745 -0.2738769 0.5053898 @ -0.000584563 0.000720486 0.000145846 0.000046237 0.000159749 0.000201791 0.000002800 -0.000163781 -0.000111342 0.000586998 -0.000459934 -0.000045508 0.000022570 -0.000078641 -0.000017331 -0.000164010 -0.000196656 0.000325734 0.000360327 0.000066524 -0.000307896 -0.000009669 0.000029691 0.000030533 0.000053648 -0.000015079 -0.000035609 -0.000090795 -0.000100129 -0.000004904 -0.000284502 -0.000181676 -0.000049680 0.000086712 -0.000076641 -0.000025039 -0.000070012 0.000071229 0.000007474 0.000062836 0.000139121 -0.000130685 0.000032981 0.000007855 -0.000028626 -0.000094886 -0.000019789 0.000001944 0.000045387 0.000027369 0.000003336 -0.000028550 0.000029024 0.000032046 0.000022945 -0.000016765 -0.000004468 -0.000016500 0.000006753 0.000021652 0.000015505 -0.000005771 0.000003207 -0.000006177 0.000002930 -0.000014817 0.000010719 0.000054132 0.000002340 244.18299999999988 AuxInfo=1/0/N:17,13,15,12,16,8,9,14,10,11,7,6,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,13.1,15.1,16.1/rA:23SO1OO1O1N2N1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1;s1;s1;;s6;;s8;s1s8;s2s9;s8;s9;s6s11;s10;s12s14;s13s15;s12;s13;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000113119 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H6N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.18299999999988 0 1 AuxInfo=1/0/N:17,13,15,12,16,8,9,14,10,11,7,6,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,13.1,15.1,16.1/rA:23SO1OO1O1N2N1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1;s1;s1;;s6;;s8;s1s8;s2s9;s8;s9;s6s11;s10;s12s14;s13s15;s12;s13;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28200.inp" -scrdir="/scratch/" chk=000113119-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 000113119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 2 0 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 (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| 0.000711 0.000182 0.006865 0.002093 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.053506e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1268.1948188014 190 444 190 64 64 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 23 23 23 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 0 244.18299999999988 AuxInfo=1/0/N:17,13,15,12,16,8,9,14,10,11,7,6,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,13.1,15.1,16.1/rA:23SO1OO1O1N2N1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1;s1;s1;;s6;;s8;s1s8;s2s9;s8;s9;s6s11;s10;s12s14;s13s15;s12;s13;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.633322 0.000000 1.858756 6.854561 0.000000 1.615670 7.755116 2.841883 0.000000 1.619283 7.023798 2.811754 2.791748 0.000000 6.909885 2.392984 6.919607 8.338929 6.844661 0.000000 7.642652 1.831251 7.705205 8.962000 7.738095 1.240843 0.000000 2.900718 3.749725 3.374023 4.184622 3.406615 4.188043 4.783290 0.000000 4.207950 2.483589 4.623786 5.272182 4.809890 3.632506 3.871274 1.454579 0.000000 1.889291 4.904331 2.768219 2.857964 2.934841 5.607878 6.134971 1.429192 2.424464 0.000000 5.374976 1.338936 5.610218 6.592285 5.712981 2.274403 2.434682 2.474337 1.440700 3.741249 0.000000 3.257453 4.193018 3.445601 4.806325 3.166696 3.760223 4.675672 1.446219 2.524943 2.545319 2.863822 0.000000 4.672787 2.982246 5.214397 5.347415 5.566562 4.769175 4.708922 2.511022 1.426013 2.788006 2.498211 3.832671 0.000000 5.513343 2.329306 5.593547 6.941735 5.513773 1.399051 2.276960 2.807541 2.476894 4.234645 1.432717 2.412720 3.792577 0.000000 2.762917 5.193038 3.655792 2.990657 4.039251 6.405482 6.703935 2.502723 2.834559 1.392985 4.275177 3.837799 2.440725 5.118488 0.000000 4.645470 3.665314 4.669369 6.195234 4.405356 2.554846 3.635629 2.468983 2.912409 3.801230 2.510460 1.390309 4.338330 1.420887 4.971639 0.000000 4.114435 4.378730 4.828475 4.399244 5.262315 6.042880 6.081011 2.897769 2.455329 2.424071 3.776803 4.343805 1.398006 4.932062 1.423686 5.185332 0.000000 2.803353 5.284376 2.948920 4.415092 2.373393 4.686205 5.685929 2.196879 3.504909 2.799213 3.955445 1.091836 4.704618 3.408984 4.189674 2.152115 4.980110 0.000000 5.767126 2.657793 6.251570 6.398712 6.631121 4.831906 4.487287 3.487750 2.170965 3.882242 2.706432 4.694359 1.094427 4.130334 3.441039 4.960216 2.173106 5.645357 0.000000 2.812075 6.273528 3.796246 2.418547 4.217393 7.485602 7.799075 3.479075 3.929504 2.159242 5.370012 4.704353 3.440540 6.179579 1.095154 5.929891 2.201387 4.869966 4.359553 0.000000 5.260073 4.514239 5.157790 6.859734 4.758585 2.870837 4.088024 3.470010 4.004733 4.710776 3.490572 2.172043 5.430726 2.184968 5.958468 1.092657 6.257998 2.504343 6.031489 6.866627 0.000000 4.942225 5.056449 5.665859 4.929719 6.167974 6.938546 6.840338 3.991138 3.450006 3.413758 4.665597 5.437220 2.170215 5.912690 2.181408 6.255410 1.093431 6.056163 2.517466 2.532098 7.334451 0.000000 2.362336 7.807562 1.001739 3.073907 2.998307 7.722457 8.573109 4.298887 5.597332 3.672400 6.544925 4.196795 6.204005 6.418725 4.525074 5.378456 5.764008 3.507197 7.247868 4.514848 5.720391 6.561221 0.000000 C10H6N2O4S 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 0 244.18299999999988 AuxInfo=1/0/N:17,13,15,12,16,8,9,14,10,11,7,6,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.2,13.1,15.1,16.1/rA:23SO1OO1O1N2N1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1;s1;s1;;s6;;s8;s1s8;s2s9;s8;s9;s6s11;s10;s12s14;s13s15;s12;s13;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9306490 0.2695898 0.2212794 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= 36420 LenC2= 6262 LenP2D= 20961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.68D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1191.23903686531 -1189.93439605233 1.304640812980 -1190.40370019905 -0.469304146724 -1184.01005656469 6.393643634362 -1191.69160878011 -7.681552215417 -1191.29159828048 0.400010499627 -1191.74911911060 -0.457520830118 -1191.84833758316 -0.099218472564 -1191.85631129052 -0.007973707353 -1191.86046601593 -0.004154725414 -1191.86072758497 -0.000261569040 -1191.86084415145 -0.000116566483 -1191.86085112242 -0.000006970964 -1191.86085407039 -0.000002947975 -1191.86091021981 -0.000056149418 -1191.86090946088 0.000000758932 -1191.86091046245 -0.000001001574 -1191.86091048994 -0.000000027488 -1191.86091056908 -0.000000079143 -1191.86091058015 -0.000000011068 -1191.86091058119 -0.000000001036 -1191.86091058125 -0.000000000064 -1191.86091058126 -0.000000000008 -1191.86091058127 -0.000000000006 -1191.86091058 24 1.187261768849e+03 -5.336073813330e+03 1.688756315098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242909. IVT= 129484 IEndB= 129484 NGot= 939524096 MDV= 774765028 LenX= 774765028 LenY= 774728487 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= 18145 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168120542. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.12D-14 1.39D-09 XBig12= 8.38D+02 1.25D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.12D-14 1.39D-09 XBig12= 5.40D+02 4.73D+00. 69 vectors produced by pass 2 Test12= 1.12D-14 1.39D-09 XBig12= 3.76D+00 2.36D-01. 69 vectors produced by pass 3 Test12= 1.12D-14 1.39D-09 XBig12= 6.25D-03 9.02D-03. 67 vectors produced by pass 4 Test12= 1.12D-14 1.39D-09 XBig12= 3.13D-06 1.45D-04. 21 vectors produced by pass 5 Test12= 1.12D-14 1.39D-09 XBig12= 3.99D-10 1.90D-06. 3 vectors produced by pass 6 Test12= 1.12D-14 1.39D-09 XBig12= 1.08D-13 5.19D-08. 1 vectors produced by pass 7 Test12= 1.12D-14 1.39D-09 XBig12= 3.73D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 368 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.406 -17.577 180.533 1.649 0.973 78.134 560.017 -82.465 501.368 16.226 17.961 171.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1366S Tue Aug 8 21:28:32 2017 -88.33730 -18.83503 -18.81847 -18.80094 -18.80013 -14.12997 -14.11327 -10.01371 -9.99327 -9.99316 -9.98190 -9.97432 -9.96367 -9.95795 -9.95632 -9.95378 -9.94475 -7.92769 -5.94727 -5.94641 -5.94480 -1.05599 -1.02031 -0.96944 -0.93444 -0.91651 -0.84918 -0.80802 -0.75798 -0.74876 -0.71259 -0.66666 -0.65276 -0.61122 -0.57851 -0.56212 -0.52567 -0.51060 -0.49516 -0.48131 -0.47111 -0.45398 -0.45182 -0.44639 -0.42923 -0.41718 -0.39942 -0.39631 -0.38853 -0.38278 -0.36608 -0.36150 -0.35712 -0.34264 -0.33002 -0.30159 -0.29540 -0.29368 -0.28698 -0.27979 -0.27347 -0.27132 -0.26206 -0.23246 -0.13824 -0.13255 -0.11901 -0.11609 -0.07716 -0.06955 -0.04161 -0.01965 -0.00480 0.01659 0.03609 0.07781 0.08433 0.09823 0.10817 0.11427 0.12504 0.13802 0.15270 0.17390 0.18148 0.19287 0.20905 0.21221 0.22408 0.22605 0.24345 0.25807 0.26682 0.27723 0.28016 0.29346 0.31015 0.31250 0.32173 0.32386 0.33257 0.33694 0.34113 0.34913 0.36119 0.36710 0.37612 0.38335 0.39041 0.39100 0.40594 0.41425 0.43503 0.44102 0.45291 0.46754 0.47086 0.47799 0.49873 0.50129 0.51931 0.52640 0.53449 0.55201 0.56929 0.57385 0.58342 0.58853 0.59901 0.61503 0.62430 0.63509 0.66087 0.69448 0.71740 0.73582 0.74109 0.75162 0.75607 0.76437 0.77438 0.77860 0.79851 0.82612 0.83349 0.85255 0.87667 0.91090 0.92146 0.95594 0.96719 0.98745 1.00196 1.01627 1.04059 1.09899 1.13344 1.15374 1.17923 1.18750 1.22701 1.23575 1.29321 1.35961 1.39177 1.41207 1.41894 1.58827 1.68530 4.99861 5.04047 5.08906 7.32525 22.20266 22.43901 22.52807 22.53742 22.55644 22.60502 22.66329 22.67571 22.72127 22.74544 31.27374 31.48543 41.33877 41.39251 41.43786 41.49302 191.56190 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 S O O O O N N C C C C C C C C C C H H H H H H 0.968022 -0.233275 -0.560847 -0.497213 -0.495792 -0.003542 0.028921 0.498884 0.297579 -0.228369 -0.007744 -0.368798 -0.380308 0.014509 -0.265534 -0.322565 -0.228279 0.288118 0.285305 0.300856 0.268663 0.256007 0.385399 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 S O O O O N N C C C C C C C C C C 0.968022 -0.233275 -0.175447 -0.497213 -0.495792 -0.003542 0.028921 0.498884 0.297579 -0.228369 -0.007744 -0.080679 -0.095003 0.014509 0.035322 -0.053901 0.027728 0.00000 -3.20885646e-02 2.58899825e-01 5.13285678e-01 2.45406243e+02 -1.75770129e+01 1.80533262e+02 1.64901188e+00 9.73229178e-01 7.81344413e+01 -6.5373 -0.4872 0.0023 0.0023 0.0023 3.9480 41.5360 56.4376 118.5505 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 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 41.5135 56.4340 118.5481 127.0295 142.3520 177.5208 195.4184 219.9276 232.4738 241.1615 265.3771 283.2436 292.6165 326.5940 340.2031 415.3276 443.8912 468.9999 486.2850 508.4015 536.0656 558.2521 567.8734 596.9761 631.1586 689.9238 694.1009 747.8251 770.7291 776.8099 816.7112 831.6488 843.4686 858.7540 956.6762 960.9555 969.4544 990.9592 1004.2417 1048.3645 1065.6938 1087.5837 1154.9196 1191.2231 1227.1620 1243.7021 1266.2096 1351.8587 1379.3134 1403.0941 1421.8913 1435.8016 1514.5124 1540.3854 1550.8113 1601.6883 1621.3176 3150.5241 3159.5341 3174.8551 3180.1713 3192.8145 3477.9497 9.7839 7.5531 8.2071 8.0431 7.3338 2.3431 6.1906 5.0814 5.1804 3.9827 5.0445 6.2800 4.3630 8.7850 9.4310 10.7395 9.4014 3.6987 8.0833 8.0067 6.3376 10.1932 3.8326 6.6276 7.1470 6.8081 4.0155 7.9487 2.1609 10.1980 1.5341 4.9817 3.1370 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