Gaussian 09 GINC-KIMIK2035 CBGUSER 000073119 EM64L-G09RevD.01 7-Jun-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 192.1547999999999 0 1 AuxInfo=1/0/N:12,13,9,8,11,10,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:19SO1O1NNN2N2C3C3C3C3CCHHHHHH/rB:;;;;s1;s1;s4s6;s7s8;s2s4s5;s3s5s9;s4;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27440.inp" -scrdir="/scratch/" chk=000073119.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 000073119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 (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 1 1 2 3 4 4 4 5 5 5 6 7 8 9 12 12 12 13 13 13 6 7 10 11 8 10 12 10 11 13 8 9 9 11 14 15 16 17 18 19 1.6724 1.6727 1.237 1.2275 1.4002 1.4123 1.4615 1.4339 1.4147 1.4602 1.3393 1.3363 1.4272 1.4424 1.093 1.0944 1.0945 1.0948 1.0947 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 10 10 10 11 1 1 4 4 6 7 7 8 2 2 4 3 3 5 4 4 4 14 14 15 5 5 5 17 17 18 1 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 10 12 12 11 13 13 8 9 6 9 9 8 11 11 4 5 5 5 9 9 14 15 16 15 16 16 17 18 19 18 19 19 100.1341 120.3179 119.8402 119.8419 127.3003 115.5044 117.1947 105.1033 104.4254 124.6421 120.9019 114.456 115.8811 121.6395 122.4794 122.1722 121.503 116.3248 125.5374 121.7885 112.6741 111.6993 109.0237 109.0245 108.6165 108.5992 109.863 108.7124 108.7939 112.5104 108.344 109.2018 109.1916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 10 10 12 12 8 8 12 12 8 8 8 10 10 10 11 11 13 13 10 10 13 13 10 10 10 11 11 11 1 1 1 1 4 4 6 6 7 7 8 8 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 6 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 8 8 9 9 9 9 9 9 11 11 11 11 8 9 6 9 6 9 2 5 2 5 14 15 16 14 15 16 2 4 2 4 3 9 3 9 17 18 19 17 18 19 4 9 8 11 7 11 7 11 3 5 3 5 0.0334 -0.041 179.9615 0.0292 -0.0425 -179.9747 -179.8646 0.2193 0.1394 -179.7767 -179.9308 60.0273 -59.91 0.0652 -119.9767 120.086 179.5954 -0.4879 -0.1137 179.803 -179.5772 0.4382 0.1276 -179.857 59.6514 -58.1411 -179.2665 -120.0884 122.1191 0.9937 -179.9518 -0.0157 0.0372 -179.97 179.9235 -0.0692 -0.0153 179.992 -0.1215 179.8638 179.8707 -0.144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 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 19 19 19 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= 4465 NPrTT= 22868 LenC2= 4156 LenP2D= 14453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.66D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00879 0.00894 0.01215 0.01302 0.01368 0.01420 0.01514 0.01580 0.01760 0.01775 0.01919 0.02151 0.07591 0.07705 0.07742 0.07774 0.14517 0.15959 0.16000 0.16000 0.16003 0.16288 0.17053 0.24248 0.25000 0.25000 0.25000 0.25000 0.25100 0.25464 0.27170 0.34268 0.34281 0.34306 0.34428 0.34522 0.34593 0.35429 0.36699 0.36840 0.38137 0.39125 0.40055 0.41725 0.43305 0.43587 0.45260 0.55396 0.63116 0.85912 0.90632 RFO step: Lambda=-3.20055211D-06. 1 2 0.00077027 0.00000068 0.00000059 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.39835 3.37850 2.37997 2.37377 2.62079 2.67728 2.79716 2.69010 2.70386 2.80820 2.55487 2.54308 2.76159 2.80295 2.07623 2.08376 2.08374 2.08179 2.08143 2.07660 1.67012 2.11833 2.08259 2.08226 2.22056 2.00881 2.05381 1.83867 1.85478 2.13838 2.10821 2.03660 2.02460 2.14763 2.11095 2.12593 2.11500 2.04225 2.13031 2.18681 1.96607 1.88033 1.91612 1.91603 1.92790 1.92800 1.89556 1.91848 1.91755 1.87497 1.89325 1.92902 1.93075 0.00007 0.00001 -3.14133 0.00034 0.00049 -3.14102 -3.14081 0.00011 0.00055 3.14148 -3.14121 1.04171 -1.04088 0.00061 -2.09966 2.10094 3.13966 -0.00127 -0.00068 3.14157 -3.14048 0.00173 -0.00017 -3.14115 1.05356 -1.02857 -3.12988 -2.08691 2.11414 0.01284 3.14155 -0.00013 -0.00009 3.14136 -3.14152 0.00022 0.00016 -3.14130 -0.00035 3.14061 3.14109 -0.00114 0.00030 -0.00021 -0.00052 -0.00040 0.00042 -0.00008 -0.00024 0.00023 -0.00018 -0.00034 -0.00038 -0.00004 -0.00004 0.00050 0.00012 0.00002 0.00002 0.00006 0.00007 0.00002 0.00006 0.00013 -0.00007 -0.00006 0.00001 -0.00023 0.00022 -0.00015 -0.00010 0.00010 -0.00023 0.00013 0.00006 -0.00017 0.00011 -0.00008 0.00005 0.00002 0.00031 -0.00027 -0.00004 0.00011 0.00000 0.00001 -0.00008 -0.00008 0.00004 0.00003 0.00005 0.00001 -0.00002 -0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00079 0.00060 -0.00007 -0.00021 0.00012 0.00004 0.00008 -0.00014 -0.00024 0.00008 -0.00019 -0.00041 -0.00018 -0.00010 -0.00013 -0.00005 -0.00005 -0.00005 -0.00005 -0.00011 -0.00027 0.00009 -0.00015 0.00007 -0.00013 0.00026 -0.00012 -0.00015 0.00004 -0.00002 -0.00022 0.00024 0.00014 -0.00022 0.00008 -0.00001 -0.00002 0.00003 0.00005 -0.00021 0.00016 0.00005 -0.00003 -0.00002 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00007 0.00006 -0.00004 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00007 0.00002 -0.00005 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00011 -0.00003 0.00004 -0.00012 -0.00009 -0.00004 -0.00001 -0.00001 -0.00007 -0.00004 -0.00008 -0.00013 -0.00011 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00005 0.00002 0.00005 0.00002 0.00086 -0.00048 -0.00059 -0.00041 0.00097 -0.00022 -0.00069 0.00057 -0.00038 -0.00095 -0.00063 0.00003 -0.00012 0.00135 0.00040 0.00006 0.00007 0.00018 0.00022 0.00008 0.00014 0.00053 -0.00025 -0.00028 0.00001 -0.00099 0.00099 -0.00040 -0.00017 0.00053 -0.00085 0.00032 0.00011 -0.00062 0.00050 -0.00029 0.00026 0.00003 0.00134 -0.00112 -0.00022 0.00059 0.00005 0.00011 -0.00062 -0.00064 0.00051 0.00021 0.00029 0.00001 -0.00005 -0.00011 -0.00033 -0.00012 -0.00005 -0.00046 -0.00053 -0.00049 -0.00056 -0.00151 0.00098 -0.00147 0.00101 -0.00009 0.00027 -0.00045 -0.00013 0.00024 -0.00049 0.00201 -0.00046 0.00182 -0.00065 0.00079 -0.00047 0.00099 -0.00027 -0.00052 -0.00076 -0.00053 -0.00069 -0.00094 -0.00071 0.00020 0.00027 0.00021 0.00043 -0.00028 -0.00049 -0.00034 -0.00055 -0.00061 0.00070 -0.00038 0.00092 0.00164 0.00012 -0.00066 -0.00062 0.00109 -0.00018 -0.00061 0.00043 -0.00062 -0.00087 -0.00082 -0.00039 -0.00030 0.00125 0.00028 0.00001 0.00002 0.00013 0.00017 -0.00003 -0.00013 0.00061 -0.00040 -0.00022 -0.00013 -0.00074 0.00087 -0.00055 -0.00014 0.00051 -0.00107 0.00056 0.00026 -0.00084 0.00058 -0.00030 0.00025 0.00006 0.00139 -0.00133 -0.00006 0.00064 0.00002 0.00008 -0.00064 -0.00067 0.00056 0.00018 0.00028 0.00008 0.00001 -0.00016 -0.00039 -0.00012 -0.00005 -0.00045 -0.00052 -0.00050 -0.00057 -0.00150 0.00091 -0.00145 0.00096 -0.00010 0.00028 -0.00047 -0.00015 0.00023 -0.00052 0.00205 -0.00035 0.00178 -0.00062 0.00068 -0.00055 0.00095 -0.00028 -0.00053 -0.00083 -0.00057 -0.00077 -0.00107 -0.00081 0.00019 0.00026 0.00021 0.00041 -0.00026 -0.00047 -0.00033 -0.00054 -0.00055 0.00072 -0.00033 0.00094 3.40000 3.37862 2.37931 2.37314 2.62188 2.67710 2.79655 2.69053 2.70324 2.80733 2.55405 2.54270 2.76129 2.80421 2.07650 2.08377 2.08376 2.08193 2.08159 2.07657 1.66999 2.11895 2.08219 2.08204 2.22043 2.00807 2.05468 1.83812 1.85464 2.13888 2.10714 2.03716 2.02486 2.14680 2.11153 2.12563 2.11525 2.04231 2.13170 2.18548 1.96601 1.88097 1.91614 1.91611 1.92726 1.92733 1.89612 1.91866 1.91783 1.87504 1.89325 1.92886 1.93036 -0.00006 -0.00004 3.14140 -0.00018 -0.00001 -3.14159 3.14087 0.00102 -0.00090 -3.14075 -3.14131 1.04199 -1.04135 0.00046 -2.09943 2.10042 -3.14148 -0.00162 0.00110 3.14096 -3.13980 0.00117 0.00078 -3.14143 1.05302 -1.02940 -3.13045 -2.08768 2.11308 0.01203 -3.14145 0.00013 0.00012 -3.14141 3.14140 -0.00025 -0.00018 3.14135 -0.00090 3.14133 3.14076 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000522 0.000143 0.003384 0.000770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.903528e-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 1 1 2 3 4 4 4 5 5 5 6 7 8 9 12 12 12 13 13 13 6 7 10 11 8 10 12 10 11 13 8 9 9 11 14 15 16 17 18 19 1.7983 1.7878 1.2594 1.2561 1.3869 1.4168 1.4802 1.4235 1.4308 1.486 1.352 1.3457 1.4614 1.4833 1.0987 1.1027 1.1027 1.1016 1.1014 1.0989 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 6 8 8 10 10 10 11 1 1 4 4 6 7 7 8 2 2 4 3 3 5 4 4 4 14 14 15 5 5 5 17 17 18 1 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 10 12 12 11 13 13 8 9 6 9 9 8 11 11 4 5 5 5 9 9 14 15 16 15 16 16 17 18 19 18 19 19 95.6909 121.3716 119.3238 119.3046 127.2287 115.0964 117.6748 105.3483 106.271 122.5199 120.7914 116.6887 116.0011 123.0503 120.9485 121.8071 121.1806 117.0123 122.0575 125.295 112.6474 107.7349 109.7854 109.7802 110.4605 110.4662 108.6077 109.9205 109.8673 107.4276 108.475 110.5246 110.6239 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 6 10 10 12 12 8 8 12 12 8 8 8 10 10 10 11 11 13 13 10 10 13 13 10 10 10 11 11 11 1 1 1 1 4 4 6 6 7 7 8 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 6 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 8 8 9 9 9 9 9 9 11 11 11 8 9 6 9 6 9 2 5 2 5 14 15 16 14 15 16 2 4 2 4 3 9 3 9 17 18 19 17 18 19 4 9 8 11 7 11 7 11 3 5 3 0.0037 0.0008 180.0148 0.0197 0.0281 -179.967 180.0449 0.0066 0.0316 -180.0067 -179.9783 59.6854 -59.6381 0.0347 -120.3016 120.3749 -180.1109 -0.0729 -0.0391 179.999 -179.9361 0.099 -0.0096 -179.9745 60.3644 -58.933 -179.329 -119.571 121.1316 0.7356 -180.0027 -0.0073 -0.0051 -180.0134 180.0043 0.0124 0.0089 180.017 -0.0201 179.9435 179.9713 -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 0 192.1547999999999 AuxInfo=1/0/N:12,13,9,8,11,10,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:19SO1O1NNN2N2C3C3C3C3CCHHHHHH/rB:;;;;s1;s1;s4s6;s7s8;s2s4s5;s3s5s9;s4;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.965502 0.000000 4.406087 4.683269 0.000000 3.776813 2.320597 4.148330 0.000000 4.708402 2.332393 2.350979 2.418004 0.000000 1.672417 4.740599 4.661755 2.426183 4.090570 0.000000 1.672711 5.415705 2.791631 3.637081 3.632875 2.565032 0.000000 2.399595 3.578324 3.633792 1.400187 2.756042 1.339330 2.342546 0.000000 2.386894 4.082584 2.335145 2.459684 2.378075 2.326679 1.336277 1.427209 0.000000 4.786544 1.237012 3.682461 1.412279 1.433917 3.694534 4.178712 2.439567 2.846081 0.000000 3.795959 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0.02115 0.01213 -0.17997 0.03694 0.23193 -0.22820 -0.14395 -0.27552 0.73670 0.00959 -0.56198 -0.27032 -0.06759 1.31647 -0.01399 -0.85184 -0.57500 0.01071 0.80136 -0.72537 0.02196 0.01498 -1.08217 0.16470 0.92335 0.09939 0.22340 0.02710 0.45615 0.08879 0.27419 0.07139 0.32060 -0.16216 -0.00408 -0.79881 -0.45189 0.64071 1.02289 0.05705 0.01719 -0.02216 -0.00233 0.18033 -0.01066 0.49163 0.21953 -0.00106 0.52077 -0.00949 0.28899 0.09433 -0.18920 0.38919 0.62676 0.05075 -0.01158 -0.48270 -0.95818 -0.64124 0.52015 -0.23603 0.46856 -0.36950 0.66128 -0.35169 -0.07818 -0.01150 0.27067 -0.58230 -2.64746 -0.54885 -0.87828 -0.26237 0.21258 -0.31570 0.10704 0.32663 0.03406 -0.00031 0.00214 -0.03679 -0.06947 -0.04699 -0.00272 -0.06837 -0.07279 -0.07549 -0.01922 -0.00371 -0.02615 0.03115 -0.00299 0.03335 0.01113 -0.01354 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74121 1.22710 0.98013 1.00504 1.15102 0.79226 1.80022 1.78668 1.80647 0.20900 0.21252 0.20877 0.74413 0.55581 0.81281 0.40025 0.15256 0.76360 1.13249 0.85919 0.97353 0.84935 1.10407 1.24065 1.05075 0.25742 0.37498 0.38373 1.13250 0.85916 0.97752 0.84560 1.32602 1.05542 1.00859 0.43153 0.19621 0.35277 1.15912 0.83110 0.82174 0.69586 0.95128 0.97682 1.17791 0.03043 0.09554 0.42031 1.15923 0.83099 0.82786 0.70695 0.98450 0.95402 1.14438 0.10512 0.06279 0.44133 1.15995 0.83002 0.89156 0.92237 0.90446 1.06347 0.90968 0.10824 0.28999 0.35465 1.16010 0.82981 0.90993 0.94390 0.91542 1.07225 0.84802 0.10061 0.24857 0.31199 1.17427 0.81404 0.77526 0.20983 0.85222 0.91225 0.84366 -0.06682 0.11871 0.19058 1.17421 0.81386 0.76966 0.35134 0.89754 0.90615 0.85063 -0.03742 0.09177 0.22811 1.17441 0.81442 0.78922 0.13695 0.86679 0.84948 0.80031 0.05442 0.12544 0.15613 1.17440 0.81397 0.79229 0.16459 0.88740 0.88459 0.77422 0.10119 0.04856 0.14880 1.17419 0.81435 0.73629 0.70330 1.00186 0.73785 0.97448 0.19215 0.06909 0.21155 1.17418 0.81435 0.73546 0.69974 0.79215 0.95135 0.97270 0.08316 0.17665 0.21566 0.50543 0.21755 0.51189 0.23487 0.51184 0.23497 0.51126 0.23275 0.51115 0.23279 0.50602 0.21818 -0.0125 2.7822 0.0188 2.7823 -83.2092 -90.6849 -79.2512 6.8925 -0.0456 -0.0246 1.1726 -6.3031 5.1306 6.8925 -0.0456 -0.0246 -36.1935 49.0958 -0.0945 -32.6723 -32.2752 0.1449 -19.1222 -1.9219 0.1422 -0.0249 -1905.1791 -1210.5609 -89.9703 52.7459 -0.4682 -10.1224 -0.3606 0.1137 0.1010 -554.7898 -331.1998 -205.5793 0.0482 -0.2216 -3.5522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1547999999999 AuxInfo=1/0/N:12,13,9,8,11,10,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:19SO1O1NNN2N2C3C3C3C3CCHHHHHH/rB:;;;;s1;s1;s4s6;s7s8;s2s4s5;s3s5s9;s4;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.108788 0.000000 4.673004 4.690409 0.000000 3.879948 2.339708 4.190341 0.000000 4.878841 2.338605 2.352247 2.421914 0.000000 1.798331 4.739515 4.828068 2.401503 4.137386 0.000000 1.787827 5.473465 2.944769 3.659098 3.695631 2.658562 0.000000 2.519704 3.596743 3.735889 1.386861 2.786555 1.351980 2.381370 0.000000 2.521022 4.132051 2.435364 2.476691 2.425223 2.395462 1.345742 1.461371 0.000000 4.918029 1.259428 3.685903 1.416757 1.423541 3.694624 4.214071 2.444653 2.872866 0.000000 3.976259 3.683048 1.256144 2.935226 1.430821 3.763950 2.487630 2.562245 1.483258 2.557005 0.000000 4.607436 2.813689 5.670386 1.480192 3.784221 2.842581 4.854864 2.474887 3.828901 2.500202 4.415416 0.000000 6.306969 2.719149 2.799052 3.751906 1.486034 5.622201 4.969823 4.270626 3.802166 2.455454 2.496123 4.955322 0.000000 5.651867 2.297383 6.083746 2.094962 3.932924 3.915515 5.722364 3.362782 4.571642 2.515414 4.862807 1.098692 4.837230 0.000000 4.554421 3.570468 6.137466 2.124110 4.410710 2.813872 5.031527 2.772447 4.155953 3.222281 4.900063 1.102678 5.619710 1.808318 0.000000 4.553610 3.571475 6.138239 2.124036 4.410998 2.812818 5.031277 2.772039 4.155952 3.222655 4.900613 1.102666 5.620186 1.808370 1.791011 0.000000 6.866858 2.693799 3.548542 4.068566 2.130131 6.069686 5.613207 4.740607 4.422358 2.737006 3.217764 5.118236 1.101638 4.864301 5.656371 5.935122 0.000000 6.870914 2.674163 3.564109 4.060245 2.129312 6.067911 5.621321 4.738832 4.427498 2.725561 3.226617 5.105774 1.101443 4.847561 5.921522 5.647350 1.787683 0.000000 6.465257 3.796852 2.260423 4.516009 2.096191 6.076571 4.922978 4.756682 3.958269 3.363843 2.489369 5.837523 1.098891 5.834588 6.460131 6.457125 1.808328 1.809253 0.000000 1.1245493 0.6320411 0.4067272 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= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 22868 LenC2= 4143 LenP2D= 14360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.81D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -998.505636324152 -997.078619265990 1.427017058162 -998.119316057900 -1.040696791910 -998.788402119071 -0.669086061171 -998.825358662947 -0.036956543875 -998.891652271939 -0.066293608993 -998.904600610182 -0.012948338243 -998.910791705140 -0.006191094958 -998.911284785177 -0.000493080037 -998.911313126095 -0.000028340918 -998.911316763539 -0.000003637443 -998.911318856516 -0.000002092977 -998.911332870340 -0.000014013824 -998.911333054902 -0.000000184561 -998.911333020619 0.000000034283 -998.911333103904 -0.000000083285 -998.911333108772 -0.000000004868 -998.911333109019 -0.000000000247 -998.911333109081 -0.000000000062 -998.911333109113 -0.000000000032 -998.911333109 20 9.961816196670e+02 -4.162208734629e+03 1.260636759674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.92082637e-03 1.09459895e+00 7.40031694e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.092537121 -0.002602407 0.000001986 -0.024746860 0.012660264 -0.000049771 -0.014078771 -0.044622748 -0.000026422 0.005705677 -0.012583078 0.000033102 0.002516027 -0.000069387 0.000158881 -0.021774488 0.040097452 0.000054034 -0.014685877 -0.027012464 0.000025909 -0.026835044 0.016234739 -0.000034566 -0.010195360 -0.002211317 -0.000057145 0.020875784 -0.016343369 0.000235765 0.000732579 0.025558360 0.000030767 0.003574136 0.005857121 -0.000000627 -0.014444685 0.003867536 -0.000172161 -0.005981752 -0.004851324 -0.000031900 0.004643306 0.003838527 -0.003041071 0.004648402 0.003773510 0.003007573 -0.005517993 0.000457739 -0.003335510 -0.005296683 0.000763796 0.003211372 0.008324482 -0.002812950 -0.000010216 0.092537121 0.017663615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -998.931486937796 -998.931528113810 -0.000041176014 -998.931508489168 0.000019624642 -998.931540745759 -0.000032256591 -998.931543599634 -0.000002853875 -998.931543704635 -0.000000105001 -998.931543799079 -0.000000094443 -998.931543810221 -0.000000011142 -998.931543810852 -0.000000000631 -998.931543810900 -0.000000000049 -998.931543810905 -0.000000000004 -998.931543810914 -0.000000000010 -998.931543811 12 9.952744072772e+02 -4.127303776991e+03 1.243847618723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 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 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 -88.189060 -18.777332 -18.776064 -14.095477 -14.086907 -14.079669 -14.066573 -10.071028 -10.050233 -10.028848 -9.999252 -9.951892 -9.943033 -7.787591 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74126 1.22702 0.98125 1.00475 1.15453 0.81850 1.79697 1.78473 1.80786 0.21027 0.21316 0.20917 0.69117 0.52255 0.82129 0.45047 0.20535 0.82788 1.13253 0.85916 0.97506 0.86056 1.09187 1.23630 1.04945 0.26745 0.38139 0.38996 1.13256 0.85911 0.98048 0.85892 1.32288 1.03608 1.00604 0.43718 0.20677 0.35959 1.15914 0.83108 0.82283 0.70010 0.95235 0.97712 1.17092 0.02671 0.10702 0.41840 1.15926 0.83098 0.82873 0.71828 0.97588 0.95216 1.13812 0.11785 0.06853 0.43918 1.16017 0.82986 0.90354 0.94766 0.86883 1.01542 0.90223 0.12096 0.31107 0.35153 1.16027 0.82971 0.91839 0.95659 0.89522 1.03483 0.82791 0.11611 0.27532 0.30690 1.17434 0.81404 0.77803 0.22634 0.85187 0.90234 0.82934 -0.07678 0.11021 0.19931 1.17432 0.81391 0.76924 0.37654 0.88273 0.89043 0.83120 -0.05497 0.07115 0.22664 1.17444 0.81443 0.79024 0.14409 0.86024 0.84837 0.79570 0.05089 0.11957 0.16003 1.17450 0.81401 0.79132 0.21628 0.86979 0.86738 0.76262 0.09618 0.04080 0.15811 1.17424 0.81434 0.73654 0.71196 1.00152 0.72150 0.96970 0.19045 0.06520 0.21389 1.17424 0.81434 0.73633 0.70718 0.77728 0.94449 0.96910 0.07900 0.17194 0.21835 0.50318 0.22271 0.50798 0.23781 0.50798 0.23779 0.50781 0.23506 0.50777 0.23490 0.50369 0.22384 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N N N C C C C C C H H H H H H 0.531817 -0.243733 -0.199597 -0.165667 -0.228961 -0.411274 -0.321259 0.190937 0.018821 0.242008 0.209022 -0.599359 -0.592236 0.274106 0.254209 0.254227 0.257128 0.257336 0.272477 0.00000 -4.37233863e-02 1.04525905e+00 7.36351387e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1111 2.6568 0.0019 2.6591 -82.8081 -91.0783 -80.0442 6.9186 -0.0082 -0.0046 1.8354 -6.4347 4.5993 6.9186 -0.0082 -0.0046 -40.2999 48.1823 -0.2323 -31.8837 -31.6991 -0.0406 -22.4251 -2.3456 -0.0417 0.0065 -1973.5109 -1241.5514 -91.6635 44.2611 0.2042 -24.8752 0.0061 0.4296 0.1807 -578.0219 -352.4171 -209.5578 0.0898 0.0658 -7.7129 0 -998.9315438 3.99E-9 2.982E-4 1.3645986,-4.7840692,3.4194706,5.1438423,-0.0060918,-0.0033997 C01 [X(C6H6N4O2S1)] -0.0437234 1.0452591 0.0007364 @ -0.000020989 -0.000390262 0.000001182 0.000481846 -0.000209375 0.000043395 0.000268903 0.000387628 -0.000019312 -0.000496272 0.000208737 0.000008922 0.000064041 -0.000596884 -0.000007176 -0.000527232 0.000144072 0.000004532 0.000083756 0.000021659 -0.000009797 0.000990428 0.000041931 0.000001399 0.000355031 0.000416392 -0.000011521 -0.000529433 0.000505354 -0.000100092 -0.000872984 -0.000606570 0.000078692 0.000187923 -0.000405769 0.000002608 0.000344682 0.000352734 -0.000024401 -0.000083836 0.000128713 0.000000142 -0.000057723 0.000014439 -0.000051627 -0.000059230 0.000020903 0.000054630 -0.000052149 0.000004223 -0.000041886 -0.000058680 -0.000020318 0.000060927 -0.000018083 -0.000017610 0.000009384 192.1547999999999 AuxInfo=1/0/N:12,13,9,8,11,10,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:19SO1O1NNN2N2C3C3C3C3CCHHHHHH/rB:;;;;s1;s1;s4s6;s7s8;s2s4s5;s3s5s9;s4;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000073119 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H6N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1547999999999 0 1 AuxInfo=1/0/N:12,13,9,8,11,10,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:19SO1O1NNN2N2C3C3C3C3CCHHHHHH/rB:;;;;s1;s1;s4s6;s7s8;s2s4s5;s3s5s9;s4;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10515.inp" -scrdir="/scratch/" chk=000073119-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 000073119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 (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| 0.000921 0.000296 0.024745 0.005985 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.522017e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 889.2502342568 150 348 150 51 51 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1547999999999 AuxInfo=1/0/N:12,13,9,8,11,10,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:19SO1O1NNN2N2C3C3C3C3CCHHHHHH/rB:;;;;s1;s1;s4s6;s7s8;s2s4s5;s3s5s9;s4;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.108788 0.000000 4.673003 4.690408 0.000000 3.879949 2.339708 4.190341 0.000000 4.878841 2.338605 2.352247 2.421914 0.000000 1.798331 4.739514 4.828067 2.401503 4.137386 0.000000 1.787827 5.473465 2.944769 3.659098 3.695631 2.658562 0.000000 2.519704 3.596743 3.735889 1.386861 2.786555 1.351980 2.381370 0.000000 2.521021 4.132051 2.435364 2.476692 2.425223 2.395461 1.345742 1.461371 0.000000 4.918030 1.259427 3.685902 1.416757 1.423540 3.694624 4.214071 2.444653 2.872866 0.000000 3.976259 3.683048 1.256143 2.935226 1.430821 3.763950 2.487630 2.562245 1.483258 2.557005 0.000000 4.607436 2.813689 5.670386 1.480192 3.784221 2.842580 4.854863 2.474887 3.828901 2.500202 4.415416 0.000000 6.306970 2.719149 2.799052 3.751906 1.486034 5.622201 4.969823 4.270627 3.802167 2.455454 2.496123 4.955322 0.000000 5.651867 2.297382 6.083746 2.094961 3.932923 3.915515 5.722363 3.362782 4.571642 2.515414 4.862806 1.098692 4.837230 0.000000 4.554421 3.570468 6.137466 2.124110 4.410710 2.813871 5.031526 2.772446 4.155952 3.222281 4.900062 1.102678 5.619710 1.808318 0.000000 4.553610 3.571475 6.138238 2.124036 4.410997 2.812818 5.031277 2.772039 4.155951 3.222655 4.900613 1.102666 5.620186 1.808370 1.791010 0.000000 6.866858 2.693799 3.548541 4.068565 2.130131 6.069686 5.613206 4.740606 4.422359 2.737006 3.217764 5.118236 1.101638 4.864301 5.656371 5.935122 0.000000 6.870915 2.674163 3.564109 4.060245 2.129312 6.067912 5.621321 4.738832 4.427498 2.725562 3.226617 5.105775 1.101444 4.847561 5.921522 5.647350 1.787684 0.000000 6.465257 3.796852 2.260423 4.516008 2.096191 6.076571 4.922978 4.756682 3.958270 3.363842 2.489370 5.837522 1.098890 5.834587 6.460130 6.457124 1.808328 1.809253 0.000000 C6H6N4O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1547999999999 AuxInfo=1/0/N:12,13,9,8,11,10,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:19SO1O1NNN2N2C3C3C3C3CCHHHHHH/rB:;;;;s1;s1;s4s6;s7s8;s2s4s5;s3s5s9;s4;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 1.1245495 0.6320411 0.4067272 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= 4465 NPrTT= 22868 LenC2= 4143 LenP2D= 14360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.81D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -998.535160910032 -996.967176633519 1.567984276513 -997.997166410119 -1.029989776600 -998.714912021883 -0.717745611764 -998.858827136950 -0.143915115067 -998.895510611176 -0.036683474226 -998.919517724143 -0.024007112967 -998.930247528854 -0.010729804711 -998.931258391821 -0.001010862967 -998.931354063352 -0.000095671531 -998.931373860940 -0.000019797588 -998.931377882070 -0.000004021130 -998.931550546800 -0.000172664730 -998.931550270652 0.000000276148 -998.931550607511 -0.000000336859 -998.931550707518 -0.000000100007 -998.931550813195 -0.000000105677 -998.931550819151 -0.000000005957 -998.931550819495 -0.000000000344 -998.931550819504 -0.000000000010 -998.931550819528 -0.000000000024 -998.931550820 21 9.952743992719e+02 -4.127303895646e+03 1.243847711298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 939524096 MDV= 875302490 LenX= 875302490 LenY= 875279549 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860769. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.41D-15 1.67D-09 XBig12= 5.81D+02 1.66D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.41D-15 1.67D-09 XBig12= 2.73D+02 4.00D+00. 57 vectors produced by pass 2 Test12= 8.41D-15 1.67D-09 XBig12= 1.43D+00 1.68D-01. 57 vectors produced by pass 3 Test12= 8.41D-15 1.67D-09 XBig12= 2.71D-03 1.34D-02. 52 vectors produced by pass 4 Test12= 8.41D-15 1.67D-09 XBig12= 2.24D-06 2.12D-04. 16 vectors produced by pass 5 Test12= 8.41D-15 1.67D-09 XBig12= 2.05D-10 1.91D-06. 2 vectors produced by pass 6 Test12= 8.41D-15 1.67D-09 XBig12= 4.36D-14 3.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 298 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.495 3.044 126.591 0.038 -0.020 54.073 395.016 10.205 306.436 0.078 -0.045 84.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT723.700S Wed Jun 7 07:55:19 2017 -88.18906 -18.77733 -18.77606 -14.09548 -14.08690 -14.07967 -14.06658 -10.07102 -10.05023 -10.02885 -9.99925 -9.95189 -9.94303 -7.78759 -5.81146 -5.80521 -5.79793 -1.01592 -0.98848 -0.96271 -0.91516 -0.88734 -0.84210 -0.74487 -0.69958 -0.67382 -0.63653 -0.60630 -0.58514 -0.55077 -0.48712 -0.47584 -0.46467 -0.43265 -0.43001 -0.41377 -0.40693 -0.39831 -0.38139 -0.37543 -0.37111 -0.36869 -0.36652 -0.32037 -0.31298 -0.29149 -0.27767 -0.26662 -0.26016 -0.24043 -0.23940 -0.14240 -0.08239 -0.06987 -0.05475 -0.03908 0.04341 0.04758 0.07824 0.07915 0.09488 0.11907 0.12548 0.14502 0.15068 0.15849 0.16020 0.16328 0.18311 0.19048 0.20277 0.22109 0.22697 0.24174 0.24990 0.26253 0.26261 0.27764 0.29485 0.30943 0.31919 0.33378 0.33742 0.33843 0.34409 0.38587 0.39217 0.40054 0.41318 0.41746 0.43925 0.45441 0.46044 0.46948 0.48738 0.49759 0.52042 0.53687 0.54305 0.54647 0.58573 0.60118 0.64489 0.65372 0.66793 0.67509 0.72526 0.74537 0.75960 0.76384 0.79563 0.81896 0.83169 0.86168 0.87431 0.90624 0.92937 0.93931 0.99652 1.04498 1.04572 1.06758 1.07857 1.13019 1.15459 1.17568 1.24388 1.33259 1.35396 1.40248 1.42339 1.64770 1.67441 5.00780 5.05988 5.09293 7.23086 22.26317 22.36762 22.52383 22.53409 22.55154 22.61760 31.43705 31.44294 31.46137 31.49365 41.51799 41.52576 191.45178 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N N N C C C C C C H H H H H H 0.531837 -0.243746 -0.199572 -0.165762 -0.228988 -0.411290 -0.321264 0.191001 0.018749 0.242197 0.208963 -0.599347 -0.592283 0.274116 0.254204 0.254222 0.257137 0.257346 0.272479 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N N N N C C C C C C 0.531837 -0.243746 -0.199572 -0.165762 -0.228988 -0.411290 -0.321264 0.191001 0.018749 0.242197 0.208963 0.183196 0.194680 0.00000 -1.84538796e-02 1.04595416e+00 -9.66941251e-04 1.67495005e+02 3.04440534e+00 1.26590526e+02 3.79388918e-02 -1.95532291e-02 5.40733184e+01 -10.6207 -0.0030 -0.0027 -0.0020 5.7355 8.8274 71.2490 90.8807 106.3216 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 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 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