Gaussian 09 GINC-KIMIK2097 CBGUSER 000152248 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 118.0697 0 1 AuxInfo=1/0/N:9,8,7,5,4,6,3,1,2/CRV:1.3,2.2,3.3,6.3,9.1/rA:18OO1NCCC3C3C2C3HHHHHHHHH/rB:;;s3;s4;s1s2s4;s5;s7;s8;s4;s5;s5;s3;s3;s7;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16081.inp" -scrdir="/scratch/" chk=000152248.chk nprocshared=8 mem=21GB #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 000152248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 7 7 8 9 9 6 16 6 4 13 14 5 6 10 7 11 12 8 15 9 17 18 1.3587 0.981 1.2246 1.4652 1.0193 1.0192 1.5334 1.5203 1.0959 1.5026 1.0975 1.0987 1.3016 1.0866 1.2982 1.0837 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 13 3 3 3 5 5 6 4 4 4 7 7 11 1 1 2 5 5 8 8 8 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 9 9 9 16 13 14 14 5 6 10 6 10 10 7 11 12 11 12 12 2 4 4 8 15 15 17 18 18 111.8678 110.144 109.8658 106.6429 109.2889 107.3582 108.2618 111.3059 111.2585 109.2416 112.6573 109.6578 110.1442 107.9935 109.5021 106.6874 122.6661 112.2773 125.0457 124.827 116.95 118.2048 120.5832 120.624 118.7928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 7 7 8 8 9 9 16 16 -1 -2 180.0127 estimate D2E/DX2|estimate D2E/DX2 179.7903 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 16 16 13 13 13 14 14 14 3 3 3 6 6 6 10 10 10 3 3 5 5 10 10 4 4 11 11 12 12 5 5 15 15 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 2 4 5 6 10 5 6 10 7 11 12 7 11 12 7 11 12 1 2 1 2 1 2 8 15 8 15 8 15 17 18 17 18 0.3043 179.1583 -60.4282 60.417 178.2395 -177.616 -56.7708 61.0518 -178.5681 -58.2649 58.8532 63.0225 -176.6743 -59.5562 -59.0699 61.2333 178.3514 147.6562 -33.5222 -92.7802 86.0414 30.4726 -150.7058 -119.1502 62.4344 119.5939 -58.8215 3.7881 -174.6272 44.2312 -135.8073 -137.369 42.5925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 108 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= 2628 NPrTT= 13419 LenC2= 2528 LenP2D= 9223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.73D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00329 0.00608 0.00764 0.01680 0.02094 0.02162 0.02762 0.02813 0.03743 0.04195 0.04259 0.04880 0.05293 0.05548 0.05908 0.06548 0.09213 0.12555 0.14250 0.15685 0.16006 0.16085 0.16141 0.16322 0.16457 0.17781 0.21263 0.22063 0.24685 0.25287 0.28112 0.30513 0.32809 0.33850 0.33927 0.34137 0.35060 0.35405 0.35565 0.37003 0.44440 0.44998 0.49902 0.51104 0.67064 0.69167 0.87932 RFO step: Lambda=-3.91703585D-07. 1 2 3 0.00130388 0.00000145 0.00000000 0.00000164 0.00000093 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.64784 1.88375 2.36478 2.77892 1.94045 1.93717 2.94441 2.90913 2.08517 2.87670 2.09146 2.08916 2.51588 2.08129 2.51304 2.07378 2.07400 1.91339 1.97029 1.99397 1.95158 1.91053 1.96217 1.90169 1.90266 1.90217 1.88369 1.97786 1.84596 1.90452 1.92719 1.92307 1.88151 2.13606 1.95496 2.19206 2.17792 2.03241 2.07283 2.11995 2.12238 2.04086 3.14557 3.14490 -0.04900 3.10720 -1.14184 0.97542 3.06273 2.88566 -1.28027 0.80704 -3.08142 -0.96784 1.05202 1.04893 -3.12067 -1.10081 -1.00310 1.11048 3.13034 2.29496 -0.83147 -1.86647 1.29029 0.19721 -2.92922 -2.20431 0.94548 2.01171 -1.12167 -0.06481 3.08499 1.58182 -1.55629 -1.57062 1.57446 -0.00013 0.00000 0.00018 0.00010 -0.00006 -0.00001 -0.00016 -0.00008 -0.00003 -0.00007 0.00003 -0.00006 0.00024 0.00000 0.00020 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00005 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00005 0.00001 0.00004 0.00002 -0.00004 0.00003 0.00001 0.00002 -0.00003 0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00006 0.00005 0.00010 0.00013 -0.00002 -0.00004 -0.00018 -0.00001 0.00007 -0.00015 0.00004 -0.00001 0.00023 0.00002 0.00022 0.00002 0.00001 0.00020 -0.00007 -0.00025 -0.00049 -0.00039 0.00004 0.00028 -0.00002 -0.00003 0.00012 0.00004 -0.00010 0.00014 -0.00007 -0.00007 0.00007 -0.00015 0.00004 0.00012 0.00003 -0.00013 0.00010 0.00002 0.00009 -0.00011 0.00095 0.00015 0.00005 -0.00022 0.00052 0.00025 0.00062 0.00151 0.00125 0.00162 -0.00042 -0.00055 -0.00046 -0.00021 -0.00035 -0.00025 -0.00033 -0.00046 -0.00037 0.00146 0.00118 0.00098 0.00070 0.00100 0.00072 0.00129 0.00004 0.00144 0.00020 0.00144 0.00020 -0.00077 -0.00067 -0.00009 0.00002 -0.00031 -0.00004 0.00018 0.00033 -0.00005 0.00010 -0.00043 -0.00016 -0.00012 -0.00005 0.00005 -0.00015 0.00015 0.00001 0.00011 -0.00002 -0.00004 -0.00009 -0.00067 -0.00006 -0.00058 0.00002 0.00006 -0.00023 0.00014 0.00004 -0.00004 -0.00003 0.00014 0.00018 -0.00025 -0.00003 -0.00001 0.00000 0.00004 -0.00005 0.00012 -0.00018 0.00006 0.00004 0.00006 -0.00010 -0.00062 -0.00123 -0.00027 -0.00004 0.00031 0.00053 0.00038 0.00181 0.00204 0.00188 0.00045 0.00022 0.00037 0.00026 0.00004 0.00019 0.00020 -0.00002 0.00013 -0.00325 -0.00302 -0.00309 -0.00285 -0.00298 -0.00275 0.00035 0.00066 0.00036 0.00067 0.00055 0.00086 0.00058 0.00003 0.00064 0.00009 -0.00036 0.00001 0.00028 0.00046 -0.00007 0.00006 -0.00061 -0.00017 -0.00005 -0.00020 0.00010 -0.00016 0.00038 0.00003 0.00033 0.00000 -0.00003 0.00010 -0.00074 -0.00031 -0.00108 -0.00037 0.00011 0.00005 0.00012 0.00001 0.00008 0.00001 0.00004 0.00033 -0.00032 -0.00010 0.00006 -0.00015 0.00008 0.00007 0.00015 -0.00031 0.00016 0.00006 0.00014 -0.00020 0.00032 -0.00108 -0.00022 -0.00026 0.00082 0.00079 0.00100 0.00332 0.00329 0.00350 0.00003 -0.00034 -0.00009 0.00005 -0.00031 -0.00006 -0.00013 -0.00049 -0.00024 -0.00179 -0.00184 -0.00211 -0.00215 -0.00198 -0.00202 0.00164 0.00070 0.00181 0.00087 0.00200 0.00106 -0.00020 -0.00064 0.00055 0.00011 2.64748 1.88376 2.36506 2.77939 1.94039 1.93723 2.94380 2.90896 2.08512 2.87650 2.09156 2.08900 2.51626 2.08132 2.51337 2.07378 2.07397 1.91349 1.96955 1.99366 1.95050 1.91016 1.96228 1.90174 1.90278 1.90218 1.88377 1.97787 1.84599 1.90485 1.92688 1.92296 1.88157 2.13591 1.95505 2.19213 2.17807 2.03210 2.07299 2.12001 2.12252 2.04066 3.14590 3.14382 -0.04922 3.10693 -1.14102 0.97621 3.06372 2.88898 -1.27698 0.81054 -3.08139 -0.96818 1.05193 1.04899 -3.12098 -1.10088 -1.00322 1.10999 3.13010 2.29317 -0.83331 -1.86858 1.28813 0.19523 -2.93124 -2.20267 0.94619 2.01352 -1.12081 -0.06281 3.08605 1.58162 -1.55693 -1.57007 1.57457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000055 0.005327 0.001304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.741730e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 3 4 4 4 5 5 5 7 7 8 9 9 6 16 6 4 13 14 5 6 10 7 11 12 8 15 9 17 18 1.4012 0.9968 1.2514 1.4705 1.0268 1.0251 1.5581 1.5394 1.1034 1.5223 1.1068 1.1055 1.3313 1.1014 1.3298 1.0974 1.0975 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 6 4 4 13 3 3 3 5 5 6 4 4 4 7 7 11 1 1 2 5 5 8 8 8 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 9 9 9 16 13 14 14 5 6 10 6 10 10 7 11 12 11 12 12 2 4 4 8 15 15 17 18 18 109.6291 112.8892 114.2461 111.8172 109.4652 112.424 108.9589 109.0143 108.9864 107.9274 113.3229 105.7655 109.1212 110.4201 110.1836 107.8027 122.387 112.0112 125.5959 124.7855 116.4483 118.7647 121.4641 121.6032 116.9327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 7 8 9 16 -1 180.228 -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 16 16 13 13 13 14 14 14 3 3 3 6 6 6 10 10 10 3 3 5 5 10 10 4 4 11 11 12 12 5 5 15 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 6 6 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 2 4 5 6 10 5 6 10 7 11 12 7 11 12 7 11 12 1 2 1 2 1 2 8 15 8 15 8 15 17 18 17 -2.8074 178.0293 -65.4226 55.8875 175.4815 165.3359 -73.354 46.24 -176.5522 -55.4531 60.2763 60.0995 -178.8014 -63.072 -57.4732 63.6258 179.3553 131.4916 -47.6395 -106.9408 73.928 11.2993 -167.8319 -126.2979 54.1722 115.2627 -64.2672 -3.7134 176.7567 90.6314 -89.1686 -89.9898 -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 0 118.0697 AuxInfo=1/0/N:9,8,7,5,4,6,3,1,2/CRV:1.3,2.2,3.3,6.3,9.1/rA:18OO1NCCC3C3C2C3HHHHHHHHH/rB:;;s3;s4;s1s2s4;s5;s7;s8;s4;s5;s5;s3;s3;s7;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.267574 0.000000 3.552557 2.775294 0.000000 2.392354 2.439109 1.465221 0.000000 3.242991 3.252778 2.445936 1.533414 0.000000 1.358673 1.224644 2.405684 1.520291 2.521256 0.000000 3.163931 3.912587 3.796043 2.526711 1.502584 3.040925 0.000000 3.680313 4.281977 4.778926 3.558572 2.487126 3.659748 1.301600 0.000000 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2.661179 1.329841 0.000000 2.428028 3.320409 2.105800 1.103423 2.182652 2.152480 2.797081 4.049212 5.339109 0.000000 4.280276 4.152498 2.626607 2.142357 1.106753 3.453111 2.172075 3.218300 4.416936 2.480818 0.000000 3.907782 2.972403 2.717864 2.185963 1.105534 2.774453 2.168154 2.664746 3.608444 3.091000 1.787537 0.000000 4.013699 2.784855 1.026843 2.095602 2.757727 2.729043 4.187512 5.026166 6.041981 2.986313 3.023233 2.572096 0.000000 3.715035 3.404257 1.025107 2.109844 3.391185 2.877640 4.645357 5.742350 6.920498 2.382418 3.514026 3.717389 1.699311 0.000000 3.358230 4.353883 4.224887 2.878049 2.241397 3.389326 1.101373 2.096834 3.335144 2.659687 2.629662 3.134452 4.780652 4.869573 0.000000 0.996836 2.409710 4.344413 3.308634 4.179763 1.973676 4.053568 4.507622 5.270911 3.415656 5.138635 4.516418 4.632126 4.452448 4.097411 0.000000 5.049723 4.831134 6.488712 5.314566 4.392768 4.844136 3.368193 2.120431 1.097396 5.805892 5.217272 4.179136 6.421353 7.307050 3.999559 5.053492 0.000000 6.096018 5.877832 6.767337 5.698929 4.384861 5.723478 3.367124 2.121952 1.097512 6.139106 4.861316 4.197041 6.738269 7.693832 3.999341 6.355720 1.870792 0.000000 2.2730192 0.9935018 0.8390267 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= 107 107 107 107 107 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 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 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= 2628 NPrTT= 13419 LenC2= 2520 LenP2D= 9145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.81D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -438.342393168640 -438.423060256925 -0.080667088285 -438.493142395168 -0.070082138243 -437.981464809260 0.511677585907 -438.529080650419 -0.547615841159 -438.576964649799 -0.047883999380 -438.581287035107 -0.004322385308 -438.581458968817 -0.000171933710 -438.581491838507 -0.000032869690 -438.581496899318 -0.000005060810 -438.581550183180 -0.000053283863 -438.581550043889 0.000000139291 -438.581550249114 -0.000000205225 -438.581550251432 -0.000000002318 -438.581550260221 -0.000000008789 -438.581550260495 -0.000000000274 -438.581550260510 -0.000000000016 -438.581550260520 -0.000000000010 -438.581550261 18 4.371631651772e+02 -1.894272287829e+03 5.840662124062e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18331809. IVT= 55090 IEndB= 55090 NGot= 2818572288 MDV= 2801191758 LenX= 2801191758 LenY= 2801179653 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14090440e-01 -3.91148017e-01 -3.91251364e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.006951324 -0.003700099 -0.027067519 -0.014609951 -0.016888614 0.039160228 -0.004059808 0.012109855 -0.001167964 -0.010471677 0.001603957 0.003101714 0.016499263 0.020433275 0.002954306 0.017694505 0.015119361 -0.018842216 -0.020992678 0.013478615 -0.014828181 -0.002825932 0.002619974 -0.002654518 0.026841459 -0.016861059 0.015977899 0.003595902 -0.000104826 -0.005115288 -0.010385173 0.006800828 -0.000745144 -0.001960223 -0.001379200 0.004865232 0.002440238 0.001648147 0.010587936 -0.010684524 0.001401085 -0.004781313 -0.011543742 -0.015164207 -0.013375991 0.000202426 -0.012387301 0.003697664 0.001298240 -0.022639458 -0.006821976 0.012010352 0.013909667 0.015055130 0.039160228 0.013017060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -438.622757906320 -438.622809517583 -0.000051611264 -438.622808852514 0.000000665070 -438.622809832277 -0.000000979763 -438.622809932848 -0.000000100572 -438.622809946482 -0.000000013634 -438.622809947602 -0.000000001120 -438.622809947627 -0.000000000025 -438.622809947640 -0.000000000014 -438.622809948 9 4.364914019346e+02 -1.875421737927e+03 5.751437742629e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18330241. IVT= 55090 IEndB= 55090 NGot= 2818572288 MDV= 2801191758 LenX= 2801191758 LenY= 2801179653 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= 5886 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 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 -18.815325 -18.769872 -13.988808 -10.035491 -9.955373 -9.923441 -9.916436 -9.912501 -9.907374 -1.018809 -0.939403 -0.822954 -0.733673 -0.687582 -0.640766 -0.594529 -0.532740 -0.482264 -0.463088 -0.442189 -0.424125 -0.414895 -0.404934 -0.391501 -0.377638 -0.362598 -0.349784 -0.335003 -0.316808 -0.279649 -0.241012 -0.232984 -0.224150 -0.195017 -0.055909 -0.022438 -0.017346 0.035497 0.062786 0.104095 0.112204 0.115938 0.130604 0.138733 0.145258 0.167200 0.178790 0.188408 0.191912 0.207518 0.232886 0.244403 0.254406 0.271863 0.280878 0.293536 0.315830 0.322650 0.334865 0.349887 0.375673 0.388757 0.395881 0.398941 0.433071 0.436799 0.465384 0.472228 0.489091 0.497507 0.512510 0.542114 0.572312 0.595146 0.604501 0.698412 0.727869 0.751583 0.801727 0.808519 0.829388 0.846035 0.866100 0.888874 0.913968 0.952512 0.965054 0.991355 1.023985 1.044644 1.112980 1.164193 1.179824 1.192083 1.277660 1.316856 1.404277 1.600919 1.705981 22.312906 22.409854 22.562754 22.634907 22.653494 22.727259 31.466157 41.448198 41.533308 29.116114 29.117181 22.049220 15.957222 15.959091 15.953715 15.956765 15.957096 15.956617 2.512608 2.851227 1.776050 1.588450 1.637142 1.675992 1.645133 1.765235 1.208603 1.396263 1.348504 1.606843 2.024837 1.410021 1.026092 1.466283 1.500802 1.661575 1.957377 1.258285 2.387405 2.261326 1.276191 1.202545 1.777893 2.318861 1.408659 1.446081 1.555497 1.292578 1.186474 1.188497 1.338656 1.853597 1.179849 1.684711 1.181153 1.469079 1.219015 1.612329 1.193943 1.387652 1.499835 1.871784 1.265196 1.430912 1.460390 2.035344 1.491481 2.010708 1.655087 1.346792 2.041971 2.199510 1.945695 1.681802 2.009936 2.215951 1.681133 2.252930 1.860323 1.732835 1.807742 2.619464 2.160416 2.361720 2.609951 2.420629 2.457696 2.623907 3.048044 2.683040 3.552465 2.876088 3.210892 3.369846 3.093013 2.886738 2.657564 3.003465 2.976929 2.623044 2.652655 2.650073 2.693992 2.894378 2.930855 3.291080 4.744189 5.193078 57.395251 57.397315 57.403110 57.391053 57.384233 57.411514 80.073329 105.854752 105.841765 4.364914019346D+02 PT599.200S Sat Sep 2 11:30:07 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C H H H H H H H H H -0.386417 -0.222795 -0.510729 -0.223845 -0.463578 0.138505 -0.255203 0.192681 -0.660002 0.267032 0.247705 0.226236 0.274916 0.267425 0.242182 0.375727 0.245096 0.245064 0.00000 -9.92344 -9.91644 -9.91250 -9.90737 -1.01881 -0.93940 -0.82295 -0.73367 -0.68758 -0.64077 -0.59453 -0.53274 -0.48226 -0.46309 -0.44219 -0.42412 -0.41490 -0.40493 -0.39150 -0.37764 -0.36260 -0.34978 -0.33500 -0.31681 -0.27965 -0.24101 -0.23298 -0.22415 -0.19502 -0.05591 -0.02244 -0.01735 0.03550 0.06279 0.10410 0.11220 0.11594 0.13060 0.13873 0.14526 0.16720 0.17879 0.18841 0.19191 0.20752 0.23289 0.24440 0.25441 0.27186 0.28088 0.29354 0.31583 0.32265 0.33486 0.34989 0.37567 0.38876 0.39588 0.39894 0.43307 0.43680 0.46538 0.47223 0.48909 0.49751 0.51251 0.54211 0.57231 0.59515 0.60450 0.69841 0.72787 0.75158 0.80173 0.80852 0.82939 0.84604 0.86610 0.88887 0.91397 0.95251 0.96505 0.99136 1.02398 1.04464 1.11298 1.16419 1.17982 1.19208 1.27766 1.31686 1.40428 1.60092 1.70598 22.31291 22.40985 22.56275 22.63491 22.65349 22.72726 31.46616 41.44820 41.53331 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 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 -18.81533 -18.76987 -13.98881 -10.03549 -9.95537 -9.92344 -9.91644 -9.91250 -9.90737 -1.01881 -0.93940 -0.82295 -0.73367 -0.68758 -0.64077 -0.59453 -0.53274 -0.48226 -0.46309 -0.44219 -0.42412 -0.41490 -0.40493 -0.39150 -0.37764 -0.36260 -0.34978 -0.33500 -0.31681 -0.27965 -0.24101 -0.23298 -0.22415 -0.19502 -0.05591 -0.02244 -0.01735 0.03550 0.06279 0.10410 0.11220 0.11594 0.13060 0.13873 0.14526 0.16720 0.17879 0.18841 0.19191 0.20752 0.23289 0.24440 0.25441 0.27186 0.28088 0.29354 0.31583 0.32265 0.33486 0.34989 0.37567 0.38876 0.39588 0.39894 0.43307 0.43680 0.46538 0.47223 0.48909 0.49751 0.51251 0.54211 0.57231 0.59515 0.60450 0.69841 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 1.13239 0.85934 0.95621 0.88682 1.25922 1.02059 1.15967 0.51364 0.23353 0.39291 1.13254 0.85915 0.97796 0.84589 1.02210 1.26213 1.09039 0.37651 0.40757 0.26162 1.15931 0.83115 0.83425 0.77340 0.93363 1.18950 0.95355 0.17416 0.54473 0.16593 1.17437 0.81414 0.73463 0.57579 0.84164 0.82198 0.92976 0.04256 0.07753 0.18938 1.17431 0.81416 0.73030 0.64793 0.83246 0.90960 0.91851 0.05374 0.18767 0.17421 1.17476 0.81386 0.81548 0.25377 0.69539 0.90550 0.80155 0.18636 0.10401 0.06588 1.17434 0.81422 0.74219 0.48636 0.87319 0.82663 0.92253 0.07221 0.21270 0.11480 1.17471 0.81388 0.78376 0.32556 0.89592 0.79661 0.78968 0.01858 0.12813 0.11263 1.17433 0.81432 0.74171 0.58306 0.89932 0.92829 0.82415 0.17811 0.20520 0.26400 0.51423 0.23313 0.50727 0.24813 0.50994 0.25838 0.49751 0.21819 0.50128 0.21945 0.50635 0.26358 0.47280 0.15322 0.50515 0.26139 0.50496 0.26283 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C H H H H H H H H H -0.414340 -0.235867 -0.559621 -0.201798 -0.442888 0.183442 -0.239183 0.160549 -0.612498 0.252645 0.244600 0.231680 0.284300 0.279267 0.230067 0.373979 0.233459 0.232207 0.00000 -1.88654536e-01 -1.58832568e-01 -3.96869690e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4795 -0.4037 -1.0087 1.1876 -47.6897 -52.1538 -55.8281 -0.5611 3.0867 2.7356 4.2008 -0.2633 -3.9375 -0.5611 3.0867 2.7356 -14.2626 -35.6506 -3.7956 4.0001 -0.9109 8.2730 -0.5211 9.5392 -9.7116 -7.5248 -1075.5009 -397.6531 -214.5097 -10.0534 25.8677 51.7214 18.5254 -35.2665 -3.2780 -286.8215 -242.7103 -109.5534 0.1190 10.7413 -10.3813 0 -438.6228099 7.086E-9 8.633E-5 3.1232104,-0.1957487,-2.9274618,-0.4171482,2.2949058,2.0338778 C01 [X(C6H9N1O2)] -0.1886545 -0.1588326 -0.3968697 @ -0.000031495 0.000041264 0.000135162 0.000013646 -0.000102608 0.000155067 -0.000002660 0.000152517 0.000013066 0.000185621 -0.000125372 -0.000038507 -0.000167262 -0.000136144 0.000036640 0.000005587 0.000136036 -0.000282059 -0.000172030 0.000167861 -0.000082261 0.000002009 -0.000055562 0.000048534 0.000147680 -0.000052290 0.000079140 0.000028645 0.000007984 0.000024394 0.000027438 0.000027883 -0.000034654 0.000020571 0.000015755 -0.000064919 -0.000034571 -0.000019612 -0.000066508 -0.000015033 -0.000038246 0.000073664 -0.000036456 -0.000002506 -0.000001379 0.000008595 0.000000199 -0.000000319 0.000021281 0.000009759 -0.000000306 -0.000001567 -0.000026917 0.000005244 118.0697 AuxInfo=1/0/N:9,8,7,5,4,6,3,1,2/CRV:1.3,2.2,3.3,6.3,9.1/rA:18OO1NCCC3C3C2C3HHHHHHHHH/rB:;;s3;s4;s1s2s4;s5;s7;s8;s4;s5;s5;s3;s3;s7;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000152248 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:9,8,7,5,4,6,3,1,2/CRV:1.3,2.2,3.3,6.3,9.1/rA:18OO1NCCC3C3C2C3HHHHHHHHH/rB:;;s3;s4;s1s2s4;s5;s7;s8;s4;s5;s5;s3;s3;s7;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17190.inp" -scrdir="/scratch/" chk=000152248-Freq.chk nprocshared=8 mem=21GB #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 000152248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 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 (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| 0.000293 0.000090 0.028455 0.007554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.567525e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 425.1637201999 108 252 108 34 34 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 0 118.0697 AuxInfo=1/0/N:9,8,7,5,4,6,3,1,2/CRV:1.3,2.2,3.3,6.3,9.1/rA:18OO1NCCC3C3C2C3HHHHHHHHH/rB:;;s3;s4;s1s2s4;s5;s7;s8;s4;s5;s5;s3;s3;s7;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.325436 0.000000 3.573319 3.003542 0.000000 2.439272 2.485657 1.470544 0.000000 3.404279 3.174704 2.473316 1.558116 0.000000 1.401178 1.251387 2.501897 1.539445 2.522021 0.000000 3.386213 3.754666 3.843539 2.573560 1.522286 3.021953 0.000000 4.090055 4.160167 4.888005 3.673899 2.530278 3.747058 1.331345 0.000000 5.055359 4.905771 6.044197 4.889283 3.743224 4.743288 2.661179 1.329842 0.000000 2.428028 3.320409 2.105800 1.103423 2.182652 2.152480 2.797081 4.049212 5.339110 0.000000 4.280276 4.152498 2.626607 2.142357 1.106754 3.453111 2.172076 3.218300 4.416937 2.480818 0.000000 3.907782 2.972403 2.717864 2.185963 1.105534 2.774453 2.168154 2.664746 3.608444 3.091000 1.787537 0.000000 4.013699 2.784856 1.026843 2.095602 2.757727 2.729043 4.187512 5.026166 6.041981 2.986313 3.023233 2.572096 0.000000 3.715035 3.404258 1.025107 2.109845 3.391186 2.877640 4.645358 5.742351 6.920498 2.382418 3.514026 3.717390 1.699311 0.000000 3.358229 4.353883 4.224887 2.878048 2.241397 3.389326 1.101373 2.096835 3.335145 2.659687 2.629662 3.134452 4.780652 4.869573 0.000000 0.996837 2.409709 4.344413 3.308635 4.179763 1.973676 4.053569 4.507623 5.270911 3.415657 5.138636 4.516418 4.632126 4.452449 4.097411 0.000000 5.049722 4.831133 6.488712 5.314565 4.392767 4.844135 3.368192 2.120430 1.097395 5.805891 5.217272 4.179135 6.421353 7.307050 3.999559 5.053491 0.000000 6.096017 5.877832 6.767338 5.698929 4.384861 5.723478 3.367124 2.121951 1.097512 6.139106 4.861316 4.197041 6.738269 7.693832 3.999341 6.355720 1.870793 0.000000 C6H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:9,8,7,5,4,6,3,1,2/CRV:1.3,2.2,3.3,6.3,9.1/rA:18OO1NCCC3C3C2C3HHHHHHHHH/rB:;;s3;s4;s1s2s4;s5;s7;s8;s4;s5;s5;s3;s3;s7;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 2.2730188 0.9935017 0.8390267 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= 2628 NPrTT= 13419 LenC2= 2520 LenP2D= 9145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.81D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -438.396451575943 -438.356229496716 0.040222079228 -438.530607099155 -0.174377602439 -438.408421390037 0.122185709117 -438.605369628776 -0.196948238739 -438.622210288593 -0.016840659816 -438.622766804910 -0.000556516318 -438.622846387362 -0.000079582452 -438.622854090307 -0.000007702944 -438.622855272025 -0.000001181718 -438.622816878721 0.000038393304 -438.622816846593 0.000000032128 -438.622816959733 -0.000000113139 -438.622816972278 -0.000000012545 -438.622816982889 -0.000000010612 -438.622816983220 -0.000000000330 -438.622816983230 -0.000000000010 -438.622816983231 -0.000000000002 -438.622816983 18 4.364913773342e+02 -1.875421635824e+03 5.751437213071e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18330421. IVT= 55270 IEndB= 55270 NGot= 2818572288 MDV= 2801191578 LenX= 2801191578 LenY= 2801179473 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= 5886 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= 2818571996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18324553. 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= 5886 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= 4.41D-15 1.75D-09 XBig12= 1.43D+02 7.23D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.41D-15 1.75D-09 XBig12= 5.16D+01 2.55D+00. 54 vectors produced by pass 2 Test12= 4.41D-15 1.75D-09 XBig12= 1.11D-01 7.93D-02. 54 vectors produced by pass 3 Test12= 4.41D-15 1.75D-09 XBig12= 5.04D-05 7.63D-04. 32 vectors produced by pass 4 Test12= 4.41D-15 1.75D-09 XBig12= 4.61D-09 1.12D-05. 3 vectors produced by pass 5 Test12= 4.41D-15 1.75D-09 XBig12= 5.09D-13 8.27D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 251 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.777 -15.432 71.786 -11.953 2.973 67.465 159.497 -38.181 114.985 -34.882 14.062 139.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT285S Sat Sep 2 11:31:16 2017 -18.81533 -18.76987 -13.98881 -10.03549 -9.95537 -9.92344 -9.91643 -9.91250 -9.90737 -1.01881 -0.93940 -0.82295 -0.73367 -0.68758 -0.64077 -0.59453 -0.53274 -0.48227 -0.46309 -0.44219 -0.42413 -0.41490 -0.40493 -0.39150 -0.37764 -0.36260 -0.34978 -0.33500 -0.31681 -0.27965 -0.24101 -0.23298 -0.22415 -0.19502 -0.05591 -0.02244 -0.01735 0.03549 0.06279 0.10409 0.11221 0.11594 0.13061 0.13873 0.14526 0.16721 0.17879 0.18841 0.19191 0.20753 0.23289 0.24441 0.25441 0.27186 0.28087 0.29355 0.31583 0.32265 0.33486 0.34988 0.37568 0.38876 0.39588 0.39895 0.43309 0.43679 0.46538 0.47222 0.48909 0.49750 0.51251 0.54213 0.57231 0.59514 0.60450 0.69841 0.72788 0.75159 0.80173 0.80852 0.82939 0.84603 0.86610 0.88887 0.91397 0.95251 0.96506 0.99136 1.02398 1.04464 1.11299 1.16419 1.17983 1.19209 1.27766 1.31685 1.40427 1.60091 1.70597 22.31291 22.40985 22.56275 22.63491 22.65350 22.72726 31.46616 41.44820 41.53331 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C H H H H H H H H H -0.414340 -0.235871 -0.559636 -0.201810 -0.442869 0.183478 -0.239243 0.160600 -0.612504 0.252650 0.244594 0.231667 0.284305 0.279268 0.230075 0.373972 0.233462 0.232203 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.040368 -0.235871 0.003937 0.050840 0.033392 0.183478 -0.009168 0.160600 -0.146840 0.00000 2.01928975e-01 1.92886228e-01 -3.74622556e-01 9.97771176e+01 -1.54321879e+01 7.17863513e+01 -1.19532211e+01 2.97336132e+00 6.74646780e+01 -2.8664 0.0009 0.0011 0.0014 8.9372 9.9113 35.7545 43.2066 67.2830 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 35.5896 43.1955 67.2516 139.5750 219.2426 238.9448 251.4397 297.5132 322.0343 345.8593 454.6569 540.9107 566.7945 603.4000 615.7683 660.7432 713.9586 773.4728 876.0115 878.6140 933.7462 970.3567 998.4146 1015.3399 1039.0902 1111.2560 1126.9646 1158.2328 1197.3521 1239.2267 1288.6303 1323.8380 1353.3816 1369.1233 1443.1363 1454.7796 1645.2237 1656.9859 2006.9617 2996.6288 3049.3396 3067.0495 3076.4000 3081.9695 3169.2551 3446.1390 3492.8630 3573.7741 5.6887 5.5407 2.9620 3.6094 2.9960 2.3900 2.0826 1.6459 2.2448 3.2018 4.6647 2.4523 1.7805 3.2558 1.2473 1.5945 3.4498 3.5080 1.2907 1.1872 2.4851 2.5714 1.5016 2.6114 2.2850 1.9233 1.8401 1.7045 1.3809 1.4710 1.3941 1.5817 1.4026 1.3899 1.4274 1.1044 1.0931 8.2312 9.9141 1.0594 1.0901 1.0942 1.0608 1.0925 1.1129 1.0450 1.0639 1.0974 0.0042 0.0061 0.0079 0.0414 0.0848 0.0804 0.0776 0.0858 0.1372 0.2257 0.5681 0.4227 0.3370 0.6984 0.2787 0.4101 1.0361 1.2365 0.5836 0.5400 1.2766 1.4265 0.8819 1.5862 1.4536 1.3993 1.3769 1.3472 1.1664 1.3309 1.3639 1.6332 1.5137 1.5350 1.7515 1.3771 1.7433 13.3153 23.5277 5.6049 5.9719 6.0645 5.9151 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