Gaussian 09 GINC-KIMIK2029 CBGUSER 000170162 EM64L-G09RevD.01 6-Sep-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 166.20029999999997 0 1 AuxInfo=1/0/N:10,6,5,8,7,9,4,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:19SS1O1NCCC3CC3CHHHHHHHHH/rB:;;;s4;s5;s3s4;s1s7;s1s2s4;s6;s5;s5;s6;s6;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12851.inp" -scrdir="/scratch/" chk=000170162.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 000170162 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 4 5 5 5 6 6 6 7 8 8 10 10 10 8 9 9 7 5 7 9 6 11 12 10 13 14 8 15 16 17 18 19 1.797 1.7546 1.6722 1.2281 1.4614 1.3927 1.3856 1.524 1.0944 1.0972 1.5221 1.0961 1.0968 1.5027 1.0928 1.0929 1.0946 1.0944 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 7 4 4 4 6 6 11 5 5 5 10 10 13 3 3 4 1 1 1 7 7 15 1 1 2 6 6 6 17 17 18 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 7 9 9 6 11 12 11 12 12 10 13 14 13 14 14 4 8 8 7 15 16 15 16 16 2 4 4 17 18 19 18 19 19 94.145 121.2338 121.236 117.5302 112.3915 110.6593 107.85 110.5828 108.702 106.417 112.7332 110.2055 109.6201 108.8138 108.9934 106.2595 126.5439 121.4816 111.9745 106.6827 110.3199 110.3121 109.5876 109.5853 110.283 122.0347 109.6673 128.298 110.8952 110.2969 110.8967 108.1505 108.3466 108.1575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 7 7 7 9 9 9 5 5 9 9 5 5 7 7 4 4 4 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 3 3 3 4 4 4 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 7 15 16 2 4 6 11 12 6 11 12 3 8 3 8 1 2 1 2 10 13 14 10 13 14 10 13 14 17 18 19 17 18 19 17 18 19 1 15 16 1 15 16 0.1545 -118.8042 119.1063 179.9093 -0.1295 -89.1465 146.6796 30.6556 90.8484 -33.3255 -149.3495 -0.0047 -179.9474 -179.9998 0.0575 -179.9312 0.0269 0.0639 -179.978 -179.1015 -57.3127 59.2986 -54.8853 66.9035 -176.4851 61.5926 -176.6186 -60.0072 60.5242 -179.6929 -59.9003 -62.0482 57.7346 177.5273 -177.5215 -57.7387 62.054 179.9085 -60.657 60.4845 -0.1454 119.2891 -119.5694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 114 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= 3741 NPrTT= 18001 LenC2= 3486 LenP2D= 11670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.93D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00445 0.00473 0.00713 0.00866 0.01319 0.01450 0.01699 0.02674 0.03814 0.04373 0.04929 0.05115 0.05548 0.05614 0.05695 0.06717 0.08045 0.09501 0.10066 0.11326 0.11982 0.12810 0.15245 0.16008 0.16069 0.16183 0.21879 0.22162 0.24062 0.24966 0.25084 0.25150 0.25986 0.27718 0.29948 0.31068 0.31760 0.34018 0.34086 0.34180 0.34244 0.34292 0.34307 0.34427 0.34494 0.34640 0.36576 0.39299 0.43128 0.45982 0.90287 RFO step: Lambda=-2.50151935D-06. 1 2 3 0.00191556 0.00000531 0.00000000 0.00000405 0.00000146 0.00000146 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 A30 A31 A32 A33 A34 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 3.56602 3.46258 3.17842 2.37225 2.80862 2.67765 2.64866 2.92020 2.08641 2.08627 2.91619 2.08943 2.09015 2.88436 2.08092 2.08081 2.08977 2.08680 2.09002 1.60041 2.08412 2.12832 2.07028 1.95751 1.87170 1.86097 1.92768 1.92608 1.91799 1.93440 1.90360 1.90461 1.92008 1.91997 1.88025 2.15800 2.16863 1.95647 1.87240 1.91950 1.92054 1.91932 1.92011 1.91170 2.14584 1.92505 2.21225 1.94066 1.93345 1.94237 1.87985 1.88509 1.87987 0.00770 -2.07939 2.09633 3.13436 0.00192 -1.58308 2.58089 0.52706 1.52514 -0.59407 -2.64791 -0.02665 3.12855 -3.13599 0.01922 -3.12118 0.03000 -0.01270 3.13847 -3.12785 -1.01143 1.03839 -1.04109 1.07533 3.12515 1.08320 -3.08356 -1.03374 1.06295 -3.13042 -1.03947 -1.04373 1.04608 3.13704 -3.11237 -1.02255 1.06841 3.13956 -1.05643 1.05066 -0.01574 2.07146 -2.10464 -0.00014 0.00000 0.00004 -0.00022 -0.00015 -0.00009 -0.00016 -0.00014 -0.00002 0.00008 0.00000 0.00003 0.00005 0.00005 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00004 0.00005 -0.00002 0.00001 0.00003 -0.00003 -0.00005 0.00011 0.00001 -0.00003 -0.00005 -0.00003 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00006 -0.00003 -0.00011 0.00010 -0.00001 -0.00012 0.00000 0.00012 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00005 0.00004 0.00019 -0.00004 0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00003 0.00015 -0.00017 0.00014 -0.00018 0.00012 -0.00011 0.00013 -0.00010 0.00000 0.00001 -0.00001 0.00003 0.00005 0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00003 -0.00004 -0.00004 0.00002 0.00002 0.00002 -0.00019 -0.00018 -0.00019 0.00013 0.00014 0.00012 0.00024 -0.00005 0.00013 0.00031 0.00030 0.00032 0.00088 0.00034 0.00023 -0.00012 0.00020 0.00000 0.00006 0.00057 0.00015 0.00022 0.00008 0.00016 0.00007 -0.00006 -0.00020 0.00056 -0.00038 0.00022 -0.00022 -0.00032 -0.00055 0.00014 0.00075 -0.00023 -0.00067 -0.00003 0.00017 0.00024 0.00055 -0.00031 0.00035 0.00001 0.00015 0.00040 0.00000 -0.00039 0.00009 -0.00024 0.00030 0.00033 -0.00061 -0.00017 0.00037 -0.00001 -0.00003 -0.00008 -0.00008 -0.00179 -0.00163 -0.00158 0.00344 -0.00012 0.00020 0.00090 0.00029 -0.00062 0.00008 -0.00052 0.00276 -0.00460 0.00353 -0.00383 0.00313 -0.00059 0.00232 -0.00140 -0.00038 -0.00076 -0.00050 -0.00089 -0.00127 -0.00101 -0.00022 -0.00060 -0.00034 -0.00020 -0.00011 0.00003 0.00068 0.00078 0.00091 -0.00024 -0.00014 0.00000 -0.00409 -0.00373 -0.00424 0.00333 0.00368 0.00318 -0.00059 0.00005 -0.00017 -0.00056 -0.00059 -0.00057 -0.00142 -0.00069 -0.00036 0.00025 -0.00028 0.00002 -0.00004 -0.00078 -0.00027 -0.00031 -0.00014 -0.00023 -0.00011 0.00009 0.00032 -0.00087 0.00058 -0.00011 0.00041 0.00050 0.00093 -0.00032 -0.00145 0.00063 0.00110 0.00000 -0.00033 -0.00042 -0.00101 0.00054 -0.00050 -0.00001 -0.00019 -0.00049 -0.00004 0.00003 0.00035 0.00033 -0.00064 -0.00045 0.00112 0.00027 -0.00060 0.00004 0.00006 0.00010 0.00014 0.00055 0.00090 0.00084 0.00153 -0.00103 -0.00030 -0.00166 -0.00043 0.00098 -0.00038 0.00085 0.00251 0.00031 0.00130 -0.00090 0.00006 -0.00262 0.00133 -0.00135 0.00070 0.00141 0.00082 0.00177 0.00248 0.00190 0.00035 0.00106 0.00048 0.00024 0.00009 -0.00010 -0.00132 -0.00147 -0.00167 0.00037 0.00023 0.00003 -0.00218 -0.00286 -0.00221 0.00005 -0.00064 0.00001 -0.00035 0.00000 -0.00004 -0.00025 -0.00028 -0.00025 -0.00054 -0.00035 -0.00013 0.00013 -0.00009 0.00002 0.00002 -0.00021 -0.00012 -0.00008 -0.00006 -0.00008 -0.00004 0.00003 0.00012 -0.00031 0.00020 0.00012 0.00019 0.00018 0.00038 -0.00018 -0.00070 0.00039 0.00042 -0.00003 -0.00016 -0.00019 -0.00046 0.00023 -0.00015 0.00000 -0.00004 -0.00009 -0.00004 -0.00037 0.00044 0.00008 -0.00034 -0.00013 0.00051 0.00009 -0.00022 0.00003 0.00003 0.00002 0.00005 -0.00124 -0.00073 -0.00075 0.00497 -0.00115 -0.00010 -0.00077 -0.00014 0.00037 -0.00030 0.00033 0.00528 -0.00429 0.00484 -0.00473 0.00319 -0.00321 0.00365 -0.00275 0.00032 0.00065 0.00032 0.00089 0.00122 0.00089 0.00014 0.00047 0.00014 0.00004 -0.00002 -0.00007 -0.00064 -0.00069 -0.00075 0.00014 0.00008 0.00003 -0.00626 -0.00660 -0.00645 0.00338 0.00304 0.00319 3.56567 3.46258 3.17838 2.37200 2.80834 2.67740 2.64812 2.91985 2.08628 2.08640 2.91610 2.08945 2.09017 2.88415 2.08080 2.08072 2.08971 2.08672 2.08998 1.60045 2.08424 2.12801 2.07049 1.95763 1.87189 1.86115 1.92806 1.92590 1.91729 1.93479 1.90402 1.90458 1.91992 1.91978 1.87979 2.15823 2.16848 1.95647 1.87236 1.91941 1.92050 1.91896 1.92056 1.91179 2.14549 1.92493 2.21276 1.94076 1.93323 1.94240 1.87988 1.88511 1.87992 0.00646 -2.08012 2.09558 3.13933 0.00077 -1.58319 2.58013 0.52692 1.52551 -0.59437 -2.64758 -0.02137 3.12427 -3.13115 0.01449 -3.11799 0.02678 -0.00905 3.13572 -3.12753 -1.01078 1.03871 -1.04020 1.07655 3.12604 1.08334 -3.08310 -1.03360 1.06299 -3.13044 -1.03954 -1.04437 1.04539 3.13629 -3.11223 -1.02247 1.06843 3.13330 -1.06302 1.04421 -0.01237 2.07450 -2.10145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000080 0.006992 0.001917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.171858e-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 3 4 4 4 5 5 5 6 6 6 7 8 8 10 10 10 8 9 9 7 5 7 9 6 11 12 10 13 14 8 15 16 17 18 19 1.8871 1.8323 1.6819 1.2553 1.4863 1.4169 1.4016 1.5453 1.1041 1.104 1.5432 1.1057 1.1061 1.5263 1.1012 1.1011 1.1059 1.1043 1.106 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 8 5 5 7 4 4 4 6 6 11 5 5 5 10 10 13 3 3 4 1 1 1 7 7 15 1 1 2 6 6 6 17 17 18 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 7 9 9 6 11 12 11 12 12 10 13 14 13 14 14 4 8 8 7 15 16 15 16 16 2 4 4 17 18 19 18 19 19 91.6969 119.4111 121.9436 118.6185 112.1571 107.2407 106.6256 110.4482 110.3562 109.8925 110.8328 109.0682 109.1262 110.0125 110.006 107.7303 123.6442 124.2535 112.0973 107.2805 109.9791 110.0386 109.9691 110.0144 109.5325 122.9473 110.2975 126.7529 111.1918 110.7787 111.2896 107.7075 108.0075 107.7085 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 9 9 9 8 8 7 7 7 9 9 9 5 5 9 9 5 5 7 7 4 4 4 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 3 3 3 4 4 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 7 15 16 2 4 6 11 12 6 11 12 3 8 3 8 1 2 1 2 10 13 14 10 13 14 10 13 14 17 18 19 17 18 19 17 18 19 1 15 16 1 15 0.4412 -119.1403 120.1108 179.5859 0.11 -90.704 147.8742 30.1982 87.3841 -34.0378 -151.7138 -1.5269 179.253 -179.6787 1.1012 -178.8303 1.7187 -0.7276 179.8213 -179.2127 -57.9508 59.4954 -59.6502 61.6118 179.0579 62.0628 -176.6752 -59.229 60.9025 -179.3601 -59.557 -59.8013 59.9361 179.7392 -178.3254 -58.588 61.2151 179.8835 -60.5287 60.1984 -0.902 118.6858 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.20029999999997 AuxInfo=1/0/N:10,6,5,8,7,9,4,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:19SS1O1NCCC3CC3CHHHHHHHHH/rB:;;;s4;s5;s3s4;s1s7;s1s2s4;s6;s5;s5;s6;s6;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.997940 0.000000 3.839388 5.080667 0.000000 2.575823 2.754618 2.342011 0.000000 3.986844 3.180371 2.893783 1.461417 0.000000 4.772155 3.795520 3.548946 2.480937 1.523977 0.000000 2.652850 3.985914 1.228130 1.392749 2.487230 3.315741 0.000000 1.796990 4.240809 2.386190 2.400854 3.787551 4.570460 1.502688 0.000000 1.754615 1.672213 3.542590 1.385556 2.481040 3.325437 2.375589 2.600702 0.000000 6.222047 4.821892 4.694571 3.835726 2.536141 1.522079 4.669278 6.016713 4.663841 0.000000 4.322087 2.799167 3.857817 2.112331 1.094382 2.166299 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0.00224 0.00232 0.01107 -0.00486 0.01022 -0.02847 -0.01098 -0.01236 -0.00196 -0.02305 -0.05372 -0.02648 0.02369 0.03879 0.04693 -0.04847 0.05169 0.05697 -0.01959 0.11010 0.14342 -0.00556 0.01284 0.01708 0.00144 0.00144 0.03443 -0.01968 0.02096 0.31832 0.00504 -0.55086 -0.24020 0.58570 0.21508 -0.42106 0.13273 -0.40289 -0.60204 1.61511 -0.60516 -1.08870 -0.11855 -0.61349 -0.28356 0.49966 0.18987 0.09983 0.12191 -0.38003 -0.03397 -0.19885 0.15207 0.38967 -0.17810 -0.25123 -0.56321 -0.15956 0.00206 0.29002 0.00991 0.77861 -0.04125 0.19024 0.04773 0.03908 0.40142 0.33696 -0.14264 -0.19009 0.49059 0.18409 0.16278 -0.11933 -0.11627 0.14119 0.08311 -0.11658 -0.94490 -0.21680 0.94172 -0.56187 0.89441 0.04148 1.27713 0.90758 0.17852 -0.97958 -1.33328 -0.19296 0.20019 0.27477 0.17580 0.06182 0.01648 0.01116 -0.00417 -0.01926 0.01946 -0.00617 -0.01790 -0.01950 0.00440 -0.01275 -0.00777 -0.07580 0.01581 0.12245 0.08460 0.00239 0.00352 -0.00410 -0.00108 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74107 1.22730 0.97810 1.00721 1.09285 0.83027 1.79575 1.79225 1.80871 0.21051 0.21124 0.20876 0.67520 0.63052 0.83721 0.43263 0.30932 0.82239 0.74105 1.22735 0.97764 1.00888 1.07526 0.86039 1.80652 1.79181 1.79766 0.21000 0.21280 0.21208 0.79848 0.60541 0.67257 0.79798 0.34121 0.72540 1.13249 0.85918 0.97679 0.84372 1.27495 1.08749 1.02904 0.39363 0.22813 0.35687 1.15920 0.83099 0.83483 0.64726 1.00326 0.98175 1.11403 0.13826 -0.05907 0.38865 1.17427 0.81422 0.73696 0.62347 0.74267 0.99420 0.92543 0.00900 0.19848 0.13504 1.17424 0.81429 0.72815 0.58305 0.86352 0.94257 0.87825 0.04103 0.20446 0.13095 1.17446 0.81410 0.79486 0.16619 0.89495 0.86493 0.76091 0.06986 0.04302 0.13779 1.17414 0.81413 0.71926 0.82055 0.91472 0.85177 0.97709 0.15191 0.09266 0.32637 1.17449 0.81413 0.78288 0.63188 0.87381 0.92117 0.77275 0.21896 0.10762 0.29059 1.17420 0.81438 0.72588 0.67524 0.87161 0.92968 0.92639 0.12571 0.21870 0.21840 0.51054 0.23849 0.51237 0.24629 0.51608 0.25096 0.51718 0.25651 0.50462 0.18069 0.50488 0.18157 0.51443 0.26652 0.51394 0.25842 0.51461 0.27026 -0.0667 -1.5867 -0.2621 1.6096 -66.6201 -89.6739 -72.7314 -5.3650 -0.7293 1.1770 9.7217 -13.3321 3.6104 -5.3650 -0.7293 1.1770 -31.0911 -71.3471 5.0496 -17.7575 -42.4815 0.0549 -13.2087 -29.5807 -1.1645 1.7865 -1658.7208 -1162.6088 -163.0461 -94.7098 23.9911 -61.8287 -1.7573 16.9484 -5.0184 -455.3436 -299.3963 -200.4564 0.1075 1.5148 -24.6276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.20029999999997 AuxInfo=1/0/N:10,6,5,8,7,9,4,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:19SS1O1NCCC3CC3CHHHHHHHHH/rB:;;;s4;s5;s3s4;s1s7;s1s2s4;s6;s5;s5;s6;s6;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.088458 0.000000 3.983229 5.109704 0.000000 2.665274 2.759467 2.356819 0.000000 4.104942 3.195790 2.853421 1.486260 0.000000 4.870252 3.773813 3.545876 2.515816 1.545303 0.000000 2.757150 4.030309 1.255339 1.416949 2.507003 3.355577 0.000000 1.887059 4.327938 2.462220 2.442257 3.839503 4.628340 1.526338 0.000000 1.832318 1.681945 3.595417 1.401610 2.525432 3.347711 2.423789 2.668925 0.000000 6.338698 4.817250 4.660297 3.872009 2.542744 1.543180 4.702943 6.078129 4.702661 0.000000 4.394409 2.761573 3.819516 2.097776 1.104078 2.190676 3.337170 4.500879 2.641267 2.791455 0.000000 4.708783 4.189014 2.459173 2.089676 1.104007 2.189450 2.573975 4.051325 3.349618 2.809625 1.807569 0.000000 4.636409 3.222830 4.233659 2.747101 2.174137 1.105680 3.762302 4.775746 3.114637 2.184442 2.527579 3.093494 0.000000 4.960262 4.506398 3.097829 2.760193 2.175168 1.106058 3.138388 4.389141 3.748587 2.184641 3.095781 2.511709 1.786269 0.000000 2.488691 5.019306 2.810318 3.167109 4.487218 5.472043 2.165713 1.101178 3.412119 6.840700 5.070689 4.507984 5.721991 5.260719 0.000000 2.489463 5.031731 2.809077 3.179879 4.490995 4.981271 2.166243 1.101116 3.420747 6.461159 5.274955 4.710080 5.077372 4.529556 1.798845 0.000000 6.576050 4.577386 5.347756 4.190409 2.813063 2.199574 5.237930 6.562813 4.810072 1.105859 2.608163 3.194282 2.540357 3.110342 7.287942 7.070115 0.000000 7.016740 5.502771 5.381714 4.697795 3.508108 2.193161 5.456692 6.769180 5.452035 1.104286 3.808805 3.816188 2.534186 2.525701 7.609124 7.011239 1.784724 0.000000 6.805494 5.553514 4.494712 4.192746 2.803798 2.200908 4.803310 6.282898 5.238962 1.105990 3.149834 2.618331 3.111188 2.551020 6.924885 6.686442 1.789509 1.784841 0.000000 1.2196650 0.7915652 0.5073107 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= 132 132 132 132 132 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= 3741 NPrTT= 18001 LenC2= 3476 LenP2D= 11586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.31D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1159.28210795210 -1159.03637648538 0.245731466718 -1159.43030510471 -0.393928619325 -1159.48118726567 -0.050882160965 -1159.51547259827 -0.034285332593 -1159.51963655158 -0.004163953313 -1159.51995587819 -0.000319326610 -1159.51997661013 -0.000020731943 -1159.51997874841 -0.000002138275 -1159.51998026251 -0.000001514102 -1159.51996668970 0.000013572809 -1159.51996685778 -0.000000168083 -1159.51996668730 0.000000170481 -1159.51996693151 -0.000000244210 -1159.51996693742 -0.000000005907 -1159.51996693776 -0.000000000338 -1159.51996693786 -0.000000000106 -1159.51996693786 0.000000000007 -1159.51996693786 -0.000000000003 -1159.51996694 19 1.156400824812e+03 -4.156701858229e+03 1.131940076905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.62415706e-02 -6.24265498e-01 -1.03119437e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.038684809 0.032487938 -0.010653561 -0.007067051 0.007391728 0.001899295 -0.023588587 -0.034567534 0.006857653 -0.012421053 0.006601359 0.007496229 -0.010504187 -0.009036447 0.005942471 0.000462323 0.000966365 -0.010973979 0.013874851 0.007193162 -0.004069116 0.004908514 -0.013491373 -0.001306679 -0.009126577 0.010026169 0.001434454 -0.001248323 -0.000143214 0.002451697 0.003932187 0.008372071 0.000796286 0.001855482 -0.006508911 0.002442545 0.003252139 0.006194267 -0.002513149 0.002853974 -0.005913188 -0.002452684 0.003111703 -0.004708663 0.002097296 0.001884125 -0.004816950 -0.003218605 -0.003141209 0.005669432 0.003710521 -0.004419784 -0.000256425 -0.004289985 -0.003303338 -0.005459785 0.004349312 0.038684809 0.010518320 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1159.53033310543 -1159.53037817285 -0.000045067425 -1159.53036964181 0.000008531042 -1159.53037969358 -0.000010051770 -1159.53037989509 -0.000000201512 -1159.53037995112 -0.000000056029 -1159.53037995273 -0.000000001611 -1159.53037995303 -0.000000000299 -1159.53037995312 -0.000000000092 -1159.53037995311 0.000000000009 -1159.53037995 10 1.155693136881e+03 -4.132453218879e+03 1.120321068025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 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 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 -88.130419 -88.068732 -18.783178 -14.088476 -10.046402 -10.024515 -9.967235 -9.950921 -9.908074 -9.893666 -7.731413 -7.670628 -5.754293 -5.749758 -5.740964 -5.693853 -5.687839 -5.680976 -0.998124 -0.920542 -0.779726 -0.733540 -0.717808 -0.644064 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74112 1.22723 0.97912 1.00680 1.09775 0.85559 1.79417 1.79059 1.80898 0.21120 0.21192 0.20913 0.64814 0.60228 0.83513 0.45797 0.35575 0.85586 0.74106 1.22734 0.97777 1.00887 1.07686 0.86841 1.80559 1.79242 1.79756 0.21016 0.21258 0.21211 0.78628 0.61444 0.67072 0.78037 0.36615 0.72792 1.13255 0.85913 0.97933 0.85840 1.25183 1.08926 1.02679 0.39044 0.25147 0.36461 1.15928 0.83096 0.83547 0.66960 0.99243 0.96983 1.10334 0.13637 -0.03639 0.39160 1.17435 0.81421 0.73829 0.63888 0.72346 0.98954 0.91676 0.00815 0.20425 0.13268 1.17429 0.81431 0.72741 0.60063 0.85283 0.93827 0.86799 0.04637 0.19198 0.12734 1.17456 0.81412 0.79625 0.20255 0.88447 0.84694 0.74565 0.05604 0.03818 0.14566 1.17427 0.81415 0.71705 0.83583 0.89438 0.81743 0.96730 0.14756 0.11535 0.29943 1.17461 0.81414 0.78006 0.65099 0.85033 0.90345 0.75612 0.21562 0.10197 0.28692 1.17425 0.81440 0.72442 0.68696 0.86354 0.92271 0.91909 0.13003 0.22284 0.21956 0.50711 0.24962 0.50863 0.24858 0.51168 0.26131 0.51297 0.26562 0.50136 0.19281 0.50164 0.19444 0.51004 0.27239 0.51009 0.26416 0.51008 0.27471 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O N C C C C C C H H H H H H H H H 0.311276 0.123393 -0.203811 -0.052480 -0.340568 -0.341418 0.295591 -0.782754 -0.534211 -0.677785 0.243264 0.242787 0.227014 0.221404 0.305833 0.303920 0.217570 0.225755 0.215219 0.00000 -9.74542035e-03 -5.90614032e-01 -1.11371269e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0248 -1.5012 -0.2831 1.5278 -66.4502 -89.0623 -73.3643 -5.5656 -0.7847 1.4066 9.8421 -12.7700 2.9279 -5.5656 -0.7847 1.4066 -31.9057 -73.5931 6.7286 -16.4768 -43.4623 0.4706 -13.6795 -30.3462 -1.0644 1.8271 -1701.7490 -1187.0161 -169.0427 -97.8445 26.6480 -66.3282 6.1156 22.1641 1.4196 -463.8691 -310.9110 -205.1966 1.6529 2.0914 -25.9528 0 -1159.53038 9.361E-9 2.172E-4 7.3173454,-9.4941997,2.1768543,-4.1379167,-0.5833862,1.0457656 C01 [X(C6H9N1O1S2)] -0.0097454 -0.590614 -0.1113713 @ -0.000052307 -0.000096038 -0.000101474 0.000004436 0.000058252 -0.000159282 0.000002266 0.000183165 -0.000454064 -0.000036348 -0.000008582 -0.000414185 0.000179145 0.000145913 -0.000393843 0.000029996 0.000020712 0.000338276 0.000065342 -0.000109031 0.001158784 -0.000018051 0.000162785 -0.000452306 -0.000090615 -0.000178446 0.000467992 -0.000022805 0.000002044 -0.000045086 -0.000013528 -0.000081431 0.000075044 -0.000047082 -0.000034168 0.000085074 -0.000013276 -0.000015473 -0.000074131 0.000009370 -0.000020952 -0.000051693 -0.000088180 -0.000002884 0.000019067 0.000083276 -0.000000641 0.000006284 -0.000003923 -0.000018777 0.000004390 0.000015770 -0.000001153 -0.000009614 -0.000003485 -0.000005293 0.000000766 166.20029999999997 AuxInfo=1/0/N:10,6,5,8,7,9,4,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:19SS1O1NCCC3CC3CHHHHHHHHH/rB:;;;s4;s5;s3s4;s1s7;s1s2s4;s6;s5;s5;s6;s6;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000170162 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H9NOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.20029999999997 0 1 AuxInfo=1/0/N:10,6,5,8,7,9,4,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:19SS1O1NCCC3CC3CHHHHHHHHH/rB:;;;s4;s5;s3s4;s1s7;s1s2s4;s6;s5;s5;s6;s6;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13234.inp" -scrdir="/scratch/" chk=000170162-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 000170162 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001232 0.000239 0.025573 0.010805 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.698603e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 696.9086404123 134 300 134 46 46 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 0 166.20029999999997 AuxInfo=1/0/N:10,6,5,8,7,9,4,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:19SS1O1NCCC3CC3CHHHHHHHHH/rB:;;;s4;s5;s3s4;s1s7;s1s2s4;s6;s5;s5;s6;s6;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.088458 0.000000 3.983229 5.109704 0.000000 2.665274 2.759467 2.356819 0.000000 4.104942 3.195790 2.853421 1.486259 0.000000 4.870252 3.773813 3.545877 2.515816 1.545302 0.000000 2.757150 4.030309 1.255338 1.416949 2.507003 3.355578 0.000000 1.887059 4.327938 2.462220 2.442257 3.839503 4.628341 1.526339 0.000000 1.832318 1.681945 3.595417 1.401610 2.525432 3.347712 2.423789 2.668925 0.000000 6.338698 4.817251 4.660297 3.872009 2.542744 1.543180 4.702943 6.078129 4.702661 0.000000 4.394409 2.761573 3.819515 2.097776 1.104078 2.190676 3.337169 4.500879 2.641267 2.791456 0.000000 4.708783 4.189014 2.459173 2.089675 1.104008 2.189450 2.573975 4.051326 3.349618 2.809626 1.807568 0.000000 4.636409 3.222831 4.233659 2.747100 2.174137 1.105680 3.762302 4.775746 3.114637 2.184442 2.527580 3.093494 0.000000 4.960261 4.506398 3.097828 2.760192 2.175168 1.106058 3.138388 4.389141 3.748587 2.184641 3.095781 2.511709 1.786268 0.000000 2.488691 5.019307 2.810318 3.167110 4.487219 5.472044 2.165714 1.101178 3.412119 6.840701 5.070689 4.507984 5.721992 5.260720 0.000000 2.489463 5.031731 2.809077 3.179879 4.490995 4.981272 2.166243 1.101116 3.420747 6.461160 5.274955 4.710080 5.077372 4.529557 1.798845 0.000000 6.576050 4.577386 5.347756 4.190409 2.813062 2.199574 5.237930 6.562814 4.810072 1.105859 2.608164 3.194282 2.540357 3.110341 7.287943 7.070115 0.000000 7.016740 5.502771 5.381714 4.697795 3.508108 2.193160 5.456692 6.769180 5.452036 1.104286 3.808805 3.816188 2.534186 2.525701 7.609124 7.011239 1.784723 0.000000 6.805493 5.553514 4.494711 4.192745 2.803798 2.200907 4.803310 6.282897 5.238961 1.105990 3.149834 2.618331 3.111188 2.551020 6.924885 6.686442 1.789508 1.784841 0.000000 C6H9NOS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.20029999999997 AuxInfo=1/0/N:10,6,5,8,7,9,4,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:19SS1O1NCCC3CC3CHHHHHHHHH/rB:;;;s4;s5;s3s4;s1s7;s1s2s4;s6;s5;s5;s6;s6;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 1.2196650 0.7915651 0.5073107 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= 3741 NPrTT= 18001 LenC2= 3476 LenP2D= 11586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.31D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1159.29647375356 -1158.86204818300 0.434425570553 -1159.29968155834 -0.437633375341 -1159.51454399615 -0.214862437806 -1159.51261220333 0.001931792822 -1159.52861812127 -0.016005917945 -1159.53001579259 -0.001397671319 -1159.53034104057 -0.000325247976 -1159.53035682475 -0.000015784179 -1159.53036045055 -0.000003625805 -1159.53033144484 0.000029005711 -1159.53033178284 -0.000000337996 -1159.53033161012 0.000000172714 -1159.53033182505 -0.000000214932 -1159.53033183887 -0.000000013818 -1159.53033183905 -0.000000000174 -1159.53033183909 -0.000000000040 -1159.53033183912 -0.000000000029 -1159.53033183909 0.000000000029 -1159.53033184 19 1.155693343683e+03 -4.132453730723e+03 1.120321414788e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 9045 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146440. 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= 9045 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= 6.75D-15 1.67D-09 XBig12= 4.58D+02 1.26D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.75D-15 1.67D-09 XBig12= 1.61D+02 2.36D+00. 57 vectors produced by pass 2 Test12= 6.75D-15 1.67D-09 XBig12= 1.59D+00 1.53D-01. 57 vectors produced by pass 3 Test12= 6.75D-15 1.67D-09 XBig12= 1.13D-03 5.93D-03. 39 vectors produced by pass 4 Test12= 6.75D-15 1.67D-09 XBig12= 2.19D-07 3.91D-05. 7 vectors produced by pass 5 Test12= 6.75D-15 1.67D-09 XBig12= 2.31D-11 5.82D-07. 2 vectors produced by pass 6 Test12= 6.75D-15 1.67D-09 XBig12= 3.20D-15 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 276 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.262 8.587 140.589 -7.502 -1.644 62.015 209.638 29.603 364.574 -24.606 -5.530 99.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT545.200S Wed Sep 6 23:11:38 2017 -88.13042 -88.06871 -18.78318 -14.08847 -10.04640 -10.02449 -9.96724 -9.95092 -9.90808 -9.89367 -7.73141 -7.67061 -5.75429 -5.74975 -5.74096 -5.69383 -5.68782 -5.68096 -0.99813 -0.92054 -0.77972 -0.73353 -0.71781 -0.64406 -0.64288 -0.58898 -0.55538 -0.50533 -0.46050 -0.44456 -0.44054 -0.41252 -0.40541 -0.39604 -0.36501 -0.35742 -0.35383 -0.34358 -0.33975 -0.32652 -0.31381 -0.30049 -0.25067 -0.24581 -0.22498 -0.20606 -0.10712 -0.04632 -0.04016 -0.00373 0.06032 0.07195 0.08943 0.10067 0.11011 0.11541 0.12071 0.14160 0.15952 0.16580 0.16986 0.17629 0.19122 0.19880 0.20994 0.22351 0.23511 0.24852 0.25667 0.26786 0.26957 0.28696 0.30575 0.31124 0.33158 0.34187 0.34650 0.37019 0.38098 0.39301 0.40144 0.41170 0.46997 0.47158 0.50950 0.52989 0.54255 0.55188 0.56471 0.58133 0.61665 0.63511 0.66471 0.67824 0.74625 0.75601 0.77020 0.82307 0.84587 0.85646 0.89277 0.91572 0.95312 0.98921 1.01817 1.04056 1.05706 1.06243 1.09488 1.11529 1.14727 1.19456 1.22574 1.29566 1.43624 1.64103 5.08120 5.08801 5.11467 5.14736 5.17597 5.18842 7.29767 7.45066 22.35083 22.39825 22.49240 22.56475 22.58796 22.64367 31.43750 41.51007 191.52554 191.70797 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 S O N C C C C C C H H H H H H H H H 0.311305 0.123260 -0.203820 -0.052507 -0.340447 -0.341425 0.295551 -0.782964 -0.533930 -0.677844 0.243215 0.242774 0.226993 0.221407 0.305878 0.303968 0.217587 0.225766 0.215234 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S O N C C C C C C 0.311305 0.123260 -0.203820 -0.052507 0.145541 0.106974 0.295551 -0.173118 -0.533930 -0.019257 0.00000 7.07554395e-02 -5.87155894e-01 1.08066138e-01 1.21262287e+02 8.58749848e+00 1.40588815e+02 -7.50241218e+00 -1.64446572e+00 6.20149922e+01 -10.5355 -6.6271 -5.7360 0.0004 0.0019 0.0027 49.7348 67.6955 81.0856 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 49.6990 67.6908 81.0708 119.7245 132.3694 215.7073 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