Gaussian 09 GINC-KIMIK2028 CBGUSER 000298527 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.1554999999999 0 1 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,5,2,3,4,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18SOO1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;s1s6;s2s6;s1s5s8;s6;s7;s10;s11s12;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1797.inp" -scrdir="/scratch/" chk=000298527.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 6 6 6 7 8 10 10 11 11 12 12 13 7 9 8 18 5 5 9 7 8 10 11 9 12 14 13 15 13 16 17 1.7459 1.7544 1.3447 1.0004 1.2159 1.2257 1.4345 1.4142 1.4604 1.4074 1.3987 1.3752 1.3878 1.0884 1.3903 1.0898 1.4138 1.0901 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 3 3 4 7 7 8 1 1 6 2 2 6 1 1 5 6 6 12 7 7 13 10 10 13 11 11 12 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 18 4 9 9 8 10 10 6 11 11 6 9 9 5 8 8 12 14 14 13 15 15 13 16 16 12 17 17 91.9571 112.3374 125.2479 120.0888 114.6633 111.4392 119.6495 128.9113 111.5493 126.8855 121.5652 124.7255 122.1915 113.083 115.1558 111.9714 132.8728 118.8722 120.4544 120.6733 117.9997 120.8681 121.1322 120.8193 120.1334 119.0473 121.094 119.9002 119.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 18 18 3 3 4 4 8 8 10 10 7 7 10 10 7 7 8 8 1 1 6 6 2 2 6 6 6 6 14 14 7 7 15 15 10 10 16 16 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 7 7 9 9 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 6 11 5 8 6 9 1 8 1 8 1 11 1 11 2 9 2 9 12 14 12 14 13 15 13 15 1 5 1 5 13 16 13 16 12 17 12 17 11 17 11 17 -0.0011 -179.9997 179.997 0.0009 -0.0029 179.9956 179.9959 -0.009 -0.0121 179.983 0.0011 179.9997 -179.9981 0.0006 179.9982 -0.0004 -0.0027 179.9987 -0.0009 179.999 -179.9999 0.0 179.9985 -0.0011 0.0001 -179.9996 -179.9991 0.0057 -0.0004 -179.9957 0.0006 -179.9993 -179.9993 0.0009 -0.0004 179.9998 179.9993 -0.0005 0.0001 179.9999 179.9999 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 108 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 18 18 18 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= 4278 NPrTT= 22023 LenC2= 3942 LenP2D= 13653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.47D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01236 0.01517 0.01570 0.01750 0.01835 0.01893 0.02014 0.02044 0.02061 0.02082 0.02131 0.02158 0.02169 0.02423 0.09989 0.15772 0.15997 0.16000 0.16004 0.16720 0.21085 0.22011 0.22733 0.24092 0.24647 0.25000 0.25000 0.25190 0.26071 0.26489 0.29516 0.32168 0.34613 0.34809 0.34847 0.35012 0.36193 0.38887 0.41873 0.43137 0.45094 0.46594 0.47389 0.48189 0.49397 0.55158 0.71435 0.95344 RFO step: Lambda=-1.84122585D-05 EMin= 1.23598366D-02 1 2 3 0.00141695 0.00000161 0.00000000 0.00000099 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.42841 3.44121 2.61026 1.87435 2.44481 2.46438 2.71400 2.70018 2.75357 2.68675 2.66420 2.63548 2.65527 2.07604 2.66508 2.06836 2.69042 2.06828 2.06910 1.54392 1.93310 2.17582 2.07469 2.03268 1.96359 2.08481 2.23479 1.96666 2.19883 2.11769 2.16834 2.15307 1.96178 2.04943 1.98883 2.24493 2.08359 2.11632 2.08327 2.06690 2.11181 2.10447 2.10232 2.09231 2.08855 2.11105 2.08463 2.08751 0.00000 3.14158 -3.14159 0.00001 -0.00001 3.14158 -3.14053 0.00105 -0.00104 3.14054 -0.00002 3.14159 3.14158 0.00000 -3.14157 0.00003 0.00002 -3.14157 0.00000 -3.14159 -3.14159 0.00000 -3.14158 0.00001 0.00000 3.14158 3.14157 -0.00001 -0.00002 3.14158 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00056 -0.00062 -0.00091 -0.00010 -0.00056 -0.00032 -0.00164 -0.00001 -0.00024 -0.00011 -0.00016 -0.00013 -0.00012 -0.00012 -0.00007 -0.00008 -0.00007 -0.00003 -0.00001 0.00031 0.00006 -0.00017 0.00010 0.00007 -0.00015 0.00001 0.00014 -0.00012 0.00000 0.00012 0.00011 -0.00035 0.00024 -0.00021 -0.00028 0.00049 -0.00013 0.00003 0.00010 -0.00014 0.00008 0.00006 0.00012 -0.00005 -0.00007 0.00002 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00010 0.00011 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00184 -0.00235 -0.00185 -0.00017 -0.00046 -0.00014 -0.00537 0.00000 -0.00079 -0.00027 -0.00045 -0.00030 -0.00030 -0.00041 -0.00009 -0.00031 -0.00020 -0.00011 -0.00005 0.00139 0.00058 -0.00100 0.00043 0.00057 -0.00066 0.00003 0.00063 -0.00057 -0.00010 0.00067 0.00043 -0.00168 0.00125 -0.00096 -0.00141 0.00237 -0.00069 0.00016 0.00053 -0.00074 0.00046 0.00028 0.00063 -0.00030 -0.00033 0.00009 0.00025 -0.00035 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00104 -0.00102 0.00106 0.00108 0.00003 0.00000 0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00184 -0.00235 -0.00185 -0.00017 -0.00046 -0.00014 -0.00537 0.00000 -0.00079 -0.00027 -0.00045 -0.00030 -0.00030 -0.00041 -0.00009 -0.00031 -0.00020 -0.00011 -0.00005 0.00139 0.00058 -0.00100 0.00043 0.00057 -0.00066 0.00003 0.00063 -0.00057 -0.00010 0.00067 0.00043 -0.00168 0.00125 -0.00096 -0.00141 0.00237 -0.00069 0.00016 0.00053 -0.00074 0.00046 0.00028 0.00063 -0.00030 -0.00033 0.00009 0.00025 -0.00035 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00104 -0.00103 0.00106 0.00108 0.00003 0.00000 0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 3.42657 3.43887 2.60841 1.87418 2.44435 2.46424 2.70863 2.70018 2.75277 2.68648 2.66375 2.63518 2.65497 2.07563 2.66499 2.06806 2.69021 2.06817 2.06904 1.54531 1.93369 2.17482 2.07512 2.03325 1.96293 2.08484 2.23542 1.96609 2.19873 2.11837 2.16877 2.15139 1.96303 2.04847 1.98742 2.24729 2.08291 2.11648 2.08380 2.06616 2.11227 2.10475 2.10295 2.09202 2.08821 2.11115 2.08488 2.08716 -0.00001 3.14158 -3.14157 0.00001 0.00000 3.14158 -3.14157 0.00002 0.00002 -3.14157 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14158 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00001 -0.00001 3.14157 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001644 0.000252 0.006511 0.001417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.206161e-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 1 1 2 2 3 4 5 6 6 6 7 8 10 10 11 11 12 12 13 7 9 8 18 5 5 9 7 8 10 11 9 12 14 13 15 13 16 17 1.8142 1.821 1.3813 0.9919 1.2937 1.3041 1.4362 1.4289 1.4571 1.4218 1.4098 1.3946 1.4051 1.0986 1.4103 1.0945 1.4237 1.0945 1.0949 -DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0016|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 3 3 4 7 7 8 1 1 6 2 2 6 1 1 5 6 6 12 7 7 13 10 10 13 11 11 12 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 18 4 9 9 8 10 10 6 11 11 6 9 9 5 8 8 12 14 14 13 15 15 13 16 16 12 17 17 88.4599 110.7587 124.665 118.8708 116.4641 112.5054 119.4506 128.044 112.6814 125.9839 121.3347 124.2366 123.3617 112.4017 117.4235 113.9515 128.6249 119.3811 121.2564 119.3625 118.4248 120.9979 120.5773 120.4543 119.8806 119.665 120.9544 119.4402 119.6054 -DE/DX = 0.0003|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 9 9 7 7 18 18 3 3 4 4 8 8 10 10 7 7 10 10 7 7 8 8 1 1 6 6 2 2 6 6 6 6 14 14 7 7 15 15 10 10 16 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 7 7 9 9 8 8 9 9 9 9 7 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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 0 190.1554999999999 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,5,2,3,4,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18SOO1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;s1s6;s2s6;s1s5s8;s6;s7;s10;s11s12;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.898265 0.000000 3.841015 2.916905 0.000000 2.733135 4.257841 2.168204 0.000000 2.697261 3.068758 1.215944 1.225701 0.000000 2.619544 2.485625 4.387052 4.556210 3.779275 0.000000 1.745889 3.659219 4.808731 4.301725 3.890549 1.414239 0.000000 2.602780 1.344697 2.980024 3.578409 2.575467 1.460405 2.375435 0.000000 1.754423 2.381102 2.298932 2.242178 1.434457 2.366151 2.517009 1.375177 0.000000 3.959483 3.110444 5.559777 5.946028 5.100989 1.407420 2.439304 2.587601 3.726352 0.000000 2.817098 4.908371 6.201593 5.529994 5.246548 2.455093 1.398725 3.700253 3.904752 2.842842 0.000000 4.511619 4.484111 6.778733 6.867936 6.175735 2.406920 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 0.74106 1.22730 0.97854 1.00547 1.10136 0.83733 1.79042 1.79758 1.80848 0.21146 0.21014 0.20874 0.60544 0.70128 0.83517 0.27886 0.45648 0.83778 1.13227 0.85943 0.95172 0.88627 1.17764 0.99378 1.29943 0.36639 0.19404 0.49334 1.13261 0.85890 0.98460 0.90483 1.22811 1.06520 1.05313 0.34080 0.24582 0.35022 1.13260 0.85893 0.98066 0.91241 1.31959 0.96542 1.06592 0.40342 0.19416 0.36789 1.15944 0.83057 0.89813 0.53042 1.01604 0.97854 1.00743 0.16265 0.03718 0.28093 1.17425 0.81388 0.74963 0.39907 0.90267 0.91192 0.83371 -0.06406 -0.34334 0.22441 1.17428 0.81379 0.74023 0.71648 0.90977 0.91560 0.81420 0.00799 0.02114 0.27788 1.17434 0.81391 0.77367 0.20486 0.93837 0.80784 0.82695 0.08810 -0.02002 0.16983 1.17415 0.81399 0.74128 0.59187 0.80993 0.89049 0.95279 0.01271 -0.01304 0.29848 1.17433 0.81406 0.75181 0.51286 0.92395 0.93785 0.77474 0.02252 0.15874 0.24739 1.17433 0.81409 0.75279 0.51728 0.90837 0.95668 0.77184 -0.03467 0.16966 0.21428 1.17437 0.81414 0.75479 0.51951 0.93713 0.92213 0.76400 0.09575 0.02729 0.23599 1.17440 0.81414 0.75838 0.51915 0.94426 0.91874 0.75022 0.12079 -0.01044 0.23484 0.51978 0.26722 0.51490 0.22657 0.51677 0.24236 0.51586 0.24180 0.47395 0.15053 7.6247 -1.9453 -0.0003 7.8689 -90.9842 -72.8933 -82.9739 -0.1728 0.0014 -0.0017 -8.7004 9.3905 -0.6901 -0.1728 0.0014 -0.0017 116.9107 -57.9167 0.0013 36.1782 -7.3759 -0.0061 -13.2912 -11.2634 -0.0004 -0.0015 -2500.9956 -718.8414 -87.1747 39.9579 0.0440 29.5938 0.0162 0.0261 0.0310 -562.0224 -435.4584 -162.0097 -0.0033 0.0121 6.3403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.1554999999999 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,5,2,3,4,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18SOO1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;s1s6;s2s6;s1s5s8;s6;s7;s10;s11s12;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.038910 0.000000 3.995759 2.807978 0.000000 2.891101 4.336401 2.300794 0.000000 2.790655 3.050899 1.293737 1.304094 0.000000 2.707834 2.509166 4.353878 4.669106 3.768167 0.000000 1.814237 3.714353 4.861250 4.464079 3.932050 1.428875 0.000000 2.706125 1.381289 2.931731 3.665245 2.551121 1.457124 2.399747 0.000000 1.821012 2.443708 2.351734 2.330790 1.436187 2.370048 2.535735 1.394637 0.000000 4.058863 3.110520 5.497769 6.065430 5.089973 1.421768 2.461869 2.588062 3.743101 0.000000 2.878327 4.959705 6.270109 5.723003 5.309915 2.474776 1.409834 3.728477 3.936438 2.861285 0.000000 4.619340 4.505592 6.762575 7.033142 6.203430 2.440491 2.813745 3.831546 4.787933 1.405107 2.466049 0.000000 4.152031 5.263256 7.087037 6.886763 6.292290 2.824282 2.422696 4.271015 4.861878 2.455431 1.410301 1.423707 0.000000 4.908395 2.901868 5.596773 6.552423 5.440132 2.202092 3.467928 2.897274 4.236072 1.098591 3.959722 2.166800 3.446363 0.000000 3.085326 5.888499 6.869661 5.967602 5.784877 3.469838 2.185188 4.584800 4.521007 3.955802 1.094531 3.459247 2.181152 5.054197 0.000000 5.713334 5.218718 7.664768 8.081370 7.198099 3.434864 3.908131 4.744524 5.804010 2.168994 3.450802 1.094484 2.183405 2.489064 4.354893 0.000000 5.043204 6.346045 8.165286 7.857124 7.333407 3.919157 3.416591 5.365261 5.911981 3.441631 2.169277 2.183118 1.094920 4.340682 2.505285 2.506315 0.000000 4.656021 0.991865 3.784118 5.294295 4.022946 2.567635 3.951684 1.965435 3.259848 2.675021 5.018403 4.067425 5.048966 2.161777 6.036320 4.616447 6.088511 0.000000 1.5249920 0.5108140 0.3826432 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= 144 144 144 144 144 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 4278 NPrTT= 22023 LenC2= 3931 LenP2D= 13544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.06D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -985.054843605240 -984.963599433475 0.091244171765 -985.274272053515 -0.310672620040 -984.887509357916 0.386762695599 -985.367158197807 -0.479648839891 -985.407625993628 -0.040467795820 -985.411583740071 -0.003957746443 -985.412244396106 -0.000660656035 -985.412268536892 -0.000024140786 -985.412270683127 -0.000002146235 -985.412306903384 -0.000036220257 -985.412306565744 0.000000337641 -985.412306791832 -0.000000226088 -985.412306898742 -0.000000106910 -985.412307120079 -0.000000221337 -985.412307124042 -0.000000003963 -985.412307124097 -0.000000000055 -985.412307124127 -0.000000000030 -985.412307124130 -0.000000000003 -985.412307124 19 9.828263526642e+02 -4.035123639666e+03 1.208948482686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.99977413e+00 -7.65357005e-01 -1.16162147e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.008679235 0.049548489 -0.000003624 -0.001167537 -0.037314751 0.000003215 -0.053160528 -0.087727682 -0.000005840 -0.038959526 0.095034654 0.000005549 0.071607707 -0.009577281 0.000007358 -0.011061593 -0.004599490 0.000001557 0.006297532 -0.006835191 0.000000479 0.012687882 0.004144258 -0.000005469 0.006877964 -0.003396154 -0.000003575 -0.005901408 -0.006960059 0.000000080 -0.002203902 0.010455071 -0.000001271 0.011881953 -0.004040344 0.000000042 0.012700670 0.000329721 -0.000000210 0.001588856 -0.007011466 0.000000629 0.000659435 0.003128713 -0.000000501 0.002251365 -0.002212747 0.000000680 0.001763935 0.001366612 -0.000000111 -0.007183568 0.005667648 0.000001012 0.095034654 0.024098166 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -985.434259909419 -985.434260057016 -0.000000147597 -985.434361336876 -0.000101279860 -985.434358572307 0.000002764569 -985.434361533709 -0.000002961401 -985.434361580821 -0.000000047112 -985.434361747844 -0.000000167023 -985.434361753947 -0.000000006103 -985.434361754009 -0.000000000063 -985.434361754050 -0.000000000041 -985.434361754056 -0.000000000006 -985.434361754 11 9.817813888878e+02 -4.000860309956e+03 1.192555237040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 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 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 -88.146877 -18.840315 -18.790670 -18.788843 -14.208483 -10.023073 -9.996454 -9.976641 -9.962937 -9.953578 -9.947720 -9.945244 -9.943406 -7.747495 -5.770134 -5.765473 -5.757446 -1.099096 -1.023096 -0.942617 -0.852952 -0.798293 -0.737522 -0.733992 -0.687233 -0.661690 -0.591112 -0.575107 -0.542468 -0.521319 -0.478570 -0.467935 -0.465720 -0.449256 -0.433842 -0.428034 -0.410559 -0.406783 -0.370825 -0.363579 -0.358933 -0.342593 -0.331290 -0.313088 -0.276165 -0.256529 -0.249018 -0.247933 -0.228248 -0.220448 -0.135113 -0.075994 -0.067663 -0.046560 -0.006794 -0.006657 0.017869 0.071083 0.073968 0.089520 0.101688 0.112021 0.126011 0.143695 0.156137 0.179549 0.192736 0.197826 0.225984 0.234324 0.235051 0.254666 0.271096 0.273308 0.297221 0.317260 0.319112 0.321856 0.328109 0.343094 0.353393 0.357473 0.358073 0.367773 0.381765 0.383120 0.408797 0.415119 0.417571 0.437786 0.470906 0.471495 0.490089 0.509569 0.524914 0.532720 0.546476 0.560782 0.572916 0.582774 0.593600 0.612934 0.641855 0.677876 0.686026 0.697397 0.699582 0.738514 0.739576 0.750769 0.792829 0.843355 0.851276 0.877348 0.893209 0.921717 0.958518 0.961194 0.983471 1.060562 1.088279 1.096158 1.126204 1.138407 1.179829 1.256267 1.381972 1.419578 1.546768 1.683458 1.769236 5.067406 5.100976 5.217662 7.499810 22.227112 22.443633 22.530642 22.535244 22.598825 22.645386 22.681892 22.746094 31.349820 41.452438 41.481301 41.565534 191.776564 121.095832 29.116174 29.116883 29.117203 22.047033 15.955671 15.953281 15.953175 15.952708 15.955095 15.955051 15.956318 15.955997 18.393453 17.454637 17.460610 17.473295 2.472333 2.596244 2.803647 1.686582 1.672371 1.913597 1.818759 2.038890 1.942254 1.686290 1.586044 1.974906 1.656573 2.238625 1.574976 1.630936 1.720286 1.770276 1.610873 1.883867 1.325792 1.863950 1.668636 1.442999 1.957639 1.834483 1.466789 1.391368 2.356804 1.521968 2.422848 2.592037 1.854635 2.353181 1.615816 1.788691 2.125655 1.984786 1.717362 2.710354 2.898885 1.825745 1.430402 1.470330 1.943562 1.639296 1.948882 2.472242 1.330542 1.308959 2.112389 1.838669 1.280410 1.438768 2.095083 1.314962 1.466162 1.408689 2.128569 1.672430 1.423894 2.143616 1.590923 2.000982 2.204314 1.520411 2.479441 1.564340 2.220489 2.532950 1.537168 2.414587 2.058174 1.550465 2.135090 2.535156 2.425764 2.619267 2.199805 2.287658 2.505257 2.441707 3.226754 2.110626 2.464448 2.244264 2.807184 2.692419 2.555160 2.545491 2.288380 2.343007 2.380803 2.298983 2.570428 2.963540 2.637555 2.860362 2.847666 2.943421 2.962313 2.924563 2.923810 2.864021 2.780744 2.961551 2.994698 2.704936 2.812949 3.927580 2.893470 4.957272 5.118110 5.319463 13.834220 13.880814 13.864594 29.846233 57.408520 57.405768 57.403981 57.410418 57.402149 57.399176 57.392365 57.381690 80.065839 105.850980 105.846281 105.838657 495.398471 9.817813888878D+02 PT589.500S 2018-04-19T01:18:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O N C C C C C C C C H H H H H 0.367121 -0.354327 -0.164236 -0.200996 0.098668 0.397860 -0.391368 0.222150 -0.272642 -0.318251 -0.244641 -0.245100 -0.224479 0.212996 0.258527 0.240866 0.242336 0.375515 0.00000 -10.02307 -9.99645 -9.97664 -9.96294 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1.54677 1.68346 1.76924 5.06741 5.10098 5.21766 7.49981 22.22711 22.44363 22.53064 22.53524 22.59883 22.64539 22.68189 22.74609 31.34982 41.45244 41.48130 41.56553 191.77656 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 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 -88.14688 -18.84032 -18.79067 -18.78884 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 0.74111 1.22723 0.97950 1.00502 1.10728 0.85395 1.78936 1.79526 1.80914 0.21184 0.21081 0.20889 0.58792 0.66650 0.83972 0.30343 0.46339 0.86187 1.13234 0.85935 0.95696 0.89496 1.16905 0.98094 1.29660 0.35708 0.20574 0.49796 1.13279 0.85878 0.99469 0.93111 1.24653 0.97927 1.05100 0.38420 0.23962 0.37193 1.13278 0.85881 0.99104 0.93533 1.27604 0.94280 1.06028 0.41111 0.23186 0.38629 1.15962 0.83052 0.88989 0.63440 0.98772 0.95117 0.98363 0.15042 0.03157 0.30363 1.17428 0.81390 0.74972 0.41493 0.90135 0.90605 0.82639 -0.08504 -0.36726 0.22603 1.17438 0.81381 0.73726 0.74391 0.88891 0.89505 0.80311 0.02712 0.01651 0.27467 1.17439 0.81393 0.77113 0.25988 0.93183 0.79656 0.81623 0.09073 -0.02430 0.17766 1.17428 0.81401 0.74047 0.59758 0.79487 0.86778 0.93128 -0.02078 0.00927 0.28836 1.17437 0.81408 0.75098 0.53195 0.91536 0.93031 0.77064 0.02508 0.15057 0.25066 1.17437 0.81411 0.75316 0.53377 0.90015 0.95217 0.76668 -0.03531 0.16517 0.22067 1.17441 0.81416 0.75525 0.53022 0.93056 0.91813 0.75751 0.09034 0.03316 0.23752 1.17443 0.81416 0.75886 0.52992 0.93880 0.91232 0.74456 0.12292 -0.00850 0.23711 0.51507 0.27611 0.51252 0.23209 0.51431 0.24558 0.51393 0.24438 0.48030 0.14870 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O N C C C C C C C C H H H H H 0.337801 -0.350977 -0.189924 -0.226344 0.077423 0.439654 -0.374721 0.191966 -0.197110 -0.313995 -0.244937 -0.241242 -0.224593 0.208818 0.255384 0.240109 0.241693 0.370997 0.00000 3.30238080e+00 -6.55808732e-01 -7.17731067e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.3938 -1.6669 -0.0018 8.5577 -92.2400 -72.6004 -83.7405 -0.4530 0.0084 -0.0020 -9.3796 10.2599 -0.8802 -0.4530 0.0084 -0.0020 132.1827 -58.0186 0.0116 38.2958 -9.0629 -0.0236 -11.8604 -12.9014 0.0036 -0.0017 -2573.7904 -762.2894 -88.5323 42.1422 0.1620 22.8152 0.0275 0.0397 0.0467 -576.3680 -448.5842 -170.9423 0.0030 0.0182 5.6056 0 -985.4343618 5.169E-9 3.887E-4 -6.9735394,7.6279594,-0.65442,-0.3367813,0.0062678,-0.0014524 C01 [X(C8H5N1O3S1)] 3.3023808 -0.6558087 -0.0007177 @ 0.000226268 -0.000986103 -0.000002404 0.000246081 0.000871958 -0.000003956 0.000182878 0.000539092 -0.000096568 0.000050015 -0.000334713 -0.000097490 0.001412412 0.000016894 0.000274663 -0.000119933 -0.000263265 0.000006677 -0.000200054 0.000327996 -0.000005688 0.000368918 -0.000276897 -0.000011304 -0.001781781 -0.000054382 -0.000068127 0.000105007 -0.000149046 0.000001588 -0.000099276 0.000145256 0.000001491 -0.000188869 0.000134300 -0.000000429 -0.000064161 -0.000037300 0.000000408 -0.000022866 0.000126910 0.000000033 -0.000003597 -0.000082787 0.000000125 -0.000018443 0.000028745 -0.000000325 0.000002611 -0.000042321 -0.000000182 -0.000095211 0.000035663 0.000001488 190.1554999999999 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,5,2,3,4,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18SOO1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;s1s6;s2s6;s1s5s8;s6;s7;s10;s11s12;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000298527 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H5NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.1554999999999 0 1 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,5,2,3,4,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18SOO1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;s1s6;s2s6;s1s5s8;s6;s7;s10;s11s12;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2219.inp" -scrdir="/scratch/" chk=000298527-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 000298527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.001777 0.000390 0.006812 0.002037 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.046383e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 841.0892995822 148 344 148 50 50 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.1554999999999 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,5,2,3,4,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18SOO1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;s1s6;s2s6;s1s5s8;s6;s7;s10;s11s12;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.038911 0.000000 3.995760 2.807977 0.000000 2.891101 4.336401 2.300794 0.000000 2.790655 3.050899 1.293738 1.304094 0.000000 2.707834 2.509166 4.353878 4.669106 3.768167 0.000000 1.814237 3.714354 4.861250 4.464079 3.932050 1.428875 0.000000 2.706125 1.381289 2.931731 3.665245 2.551122 1.457123 2.399747 0.000000 1.821013 2.443708 2.351734 2.330790 1.436187 2.370048 2.535736 1.394637 0.000000 4.058863 3.110521 5.497769 6.065430 5.089973 1.421768 2.461869 2.588062 3.743102 0.000000 2.878326 4.959705 6.270109 5.723003 5.309915 2.474777 1.409833 3.728477 3.936438 2.861284 0.000000 4.619340 4.505593 6.762575 7.033142 6.203431 2.440491 2.813746 3.831547 4.787933 1.405107 2.466049 0.000000 4.152030 5.263256 7.087036 6.886763 6.292289 2.824282 2.422695 4.271014 4.861878 2.455430 1.410301 1.423707 0.000000 4.908395 2.901869 5.596773 6.552423 5.440132 2.202092 3.467928 2.897274 4.236072 1.098592 3.959722 2.166800 3.446362 0.000000 3.085325 5.888500 6.869661 5.967602 5.784876 3.469839 2.185188 4.584800 4.521007 3.955802 1.094531 3.459248 2.181153 5.054198 0.000000 5.713334 5.218719 7.664768 8.081370 7.198100 3.434865 3.908132 4.744525 5.804010 2.168994 3.450802 1.094484 2.183405 2.489064 4.354894 0.000000 5.043203 6.346046 8.165286 7.857123 7.333407 3.919157 3.416591 5.365261 5.911982 3.441630 2.169277 2.183118 1.094920 4.340681 2.505285 2.506314 0.000000 4.656021 0.991865 3.784118 5.294295 4.022946 2.567635 3.951684 1.965435 3.259848 2.675021 5.018403 4.067424 5.048965 2.161777 6.036320 4.616447 6.088511 0.000000 C8H5NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.1554999999999 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,5,2,3,4,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18SOO1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;s1s6;s2s6;s1s5s8;s6;s7;s10;s11s12;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;; 1.5249918 0.5108140 0.3826432 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= 4278 NPrTT= 22023 LenC2= 3931 LenP2D= 13544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.06D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -985.061849919517 -984.731500116126 0.330349803392 -985.007606503197 -0.276106387071 -983.903508241711 1.104098261486 -985.340671843946 -1.437163602235 -985.366949440698 -0.026277596752 -985.423509900168 -0.056560459470 -985.432796224376 -0.009286324208 -985.434122586174 -0.001326361798 -985.434216414001 -0.000093827827 -985.434224905380 -0.000008491380 -985.434364495792 -0.000139590412 -985.434363684356 0.000000811436 -985.434364546648 -0.000000862292 -985.434364245358 0.000000301290 -985.434364755911 -0.000000510553 -985.434364789547 -0.000000033636 -985.434364789664 -0.000000000117 -985.434364789681 -0.000000000017 -985.434364789670 0.000000000011 -985.434364790 20 9.817813744631e+02 -4.000860278334e+03 1.192555239499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 939524096 MDV= 878645932 LenX= 878645932 LenY= 878623587 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= 11026 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451364. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.60D-15 1.75D-09 XBig12= 8.20D+02 1.80D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.60D-15 1.75D-09 XBig12= 8.00D+02 9.67D+00. 54 vectors produced by pass 2 Test12= 8.60D-15 1.75D-09 XBig12= 2.21D+00 2.01D-01. 54 vectors produced by pass 3 Test12= 8.60D-15 1.75D-09 XBig12= 4.43D-03 8.58D-03. 51 vectors produced by pass 4 Test12= 8.60D-15 1.75D-09 XBig12= 2.10D-06 1.99D-04. 18 vectors produced by pass 5 Test12= 8.60D-15 1.75D-09 XBig12= 1.79D-10 1.79D-06. 2 vectors produced by pass 6 Test12= 8.60D-15 1.75D-09 XBig12= 6.76D-14 5.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 287 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.864 -8.503 136.223 0.008 0.009 44.370 469.467 -52.183 391.896 0.026 0.029 64.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT627.700S 2018-04-19T01:21:13.000+02:00 -88.14688 -18.84031 -18.79067 -18.78884 -14.20848 -10.02307 -9.99645 -9.97664 -9.96294 -9.95358 -9.94772 -9.94524 -9.94341 -7.74750 -5.77013 -5.76547 -5.75745 -1.09910 -1.02309 -0.94262 -0.85295 -0.79829 -0.73752 -0.73399 -0.68723 -0.66169 -0.59111 -0.57511 -0.54247 -0.52132 -0.47857 -0.46794 -0.46572 -0.44926 -0.43384 -0.42803 -0.41056 -0.40678 -0.37082 -0.36358 -0.35893 -0.34259 -0.33129 -0.31309 -0.27616 -0.25653 -0.24902 -0.24793 -0.22825 -0.22045 -0.13511 -0.07599 -0.06766 -0.04656 -0.00679 -0.00666 0.01787 0.07108 0.07397 0.08952 0.10169 0.11202 0.12601 0.14370 0.15614 0.17956 0.19274 0.19783 0.22598 0.23433 0.23505 0.25467 0.27110 0.27331 0.29722 0.31726 0.31912 0.32186 0.32811 0.34309 0.35340 0.35747 0.35808 0.36778 0.38177 0.38312 0.40879 0.41512 0.41757 0.43779 0.47090 0.47149 0.49009 0.50957 0.52492 0.53272 0.54647 0.56078 0.57292 0.58277 0.59360 0.61294 0.64186 0.67787 0.68603 0.69740 0.69958 0.73851 0.73958 0.75077 0.79283 0.84336 0.85127 0.87735 0.89321 0.92172 0.95852 0.96120 0.98347 1.06057 1.08828 1.09616 1.12620 1.13841 1.17983 1.25627 1.38197 1.41958 1.54677 1.68346 1.76923 5.06741 5.10098 5.21767 7.49981 22.22711 22.44363 22.53064 22.53524 22.59883 22.64539 22.68189 22.74609 31.34982 41.45244 41.48130 41.56553 191.77656 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O N C C C C C C C C H H H H H 0.337790 -0.350985 -0.189925 -0.226345 0.077422 0.439669 -0.374769 0.191983 -0.197098 -0.313978 -0.244928 -0.241245 -0.224592 0.208816 0.255382 0.240113 0.241693 0.370997 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 O N C C C C C C C C 0.337790 0.020012 -0.189925 -0.226345 0.077422 0.439669 -0.374769 0.191983 -0.197098 -0.105162 0.010454 -0.001132 0.017100 0.00000 -3.31261293e+00 6.02090328e-01 -7.18170017e-04 2.05864457e+02 -8.50344705e+00 1.36222551e+02 8.32717256e-03 9.45254289e-03 4.43704816e+01 -0.0014 -0.0007 0.0012 9.7547 12.1622 12.9530 72.0060 82.7663 138.4244 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 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 72.0023 82.7626 138.4220 157.7819 226.8267 264.8975 279.8190 316.3438 330.8770 365.8646 428.9768 445.5236 490.6501 490.6985 510.6971 621.4919 623.0615 685.2419 693.4580 717.4310 726.5423 765.8982 851.4627 854.9753 945.4360 988.4847 999.4105 1025.9068 1037.8488 1115.1666 1143.3383 1180.4946 1187.6442 1235.7646 1267.2483 1327.5536 1361.7662 1399.0829 1430.6088 1457.7925 1555.1524 1596.9472 1600.3971 3102.7596 3143.7882 3158.4833 3174.0503 3545.1417 10.9972 9.6055 3.9288 10.1934 6.5419 5.8158 4.8010 11.9600 1.4357 9.1038 2.5524 13.7140 4.6180 10.0797 9.4755 5.5830 7.1744 6.9580 11.4104 9.4639 2.4397 1.7316 5.3650 1.3776 1.3763 1.3369 9.9614 2.3106 6.4727 4.2209 1.5796 1.1068 1.7353 3.8578 1.6456 7.7926 4.1984 7.9843 2.4110 2.9769 6.0408 6.8580 6.3699 1.0896 1.0873 1.0939 1.1001 1.0659 0.0336 0.0388 0.0444 0.1495 0.1983 0.2404 0.2215 0.7052 0.0926 0.7180 0.2767 1.6038 0.6550 1.4300 1.4561 1.2705 1.6409 1.9250 3.2329 2.8700 0.7588 0.5985 2.2917 0.5933 0.7248 0.7696 5.8621 1.4328 4.1077 3.0927 1.2166 0.9087 1.4421 3.4711 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