Gaussian 09 GINC-KIMIK2019 CBGUSER 000143499 EM64L-G09RevD.01 18-Jul-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 118.07300000000001 0 1 AuxInfo=1/0/N:8,7,9,5,6,4,2,3,1/CRV:4.3,5.3,6.2,9.1/rA:18O1NNN2C3C3CCCHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s2;s5;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25332.inp" -scrdir="/scratch/" chk=000143499.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 000143499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 2 2 2 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 R18 1 2 2 2 3 3 3 4 5 7 7 7 8 8 8 9 9 9 6 5 6 7 4 6 9 5 8 10 11 12 13 14 15 16 17 18 1.2228 1.3498 1.3823 1.4507 1.3691 1.4023 1.4389 1.3009 1.4915 1.0925 1.0936 1.0936 1.0935 1.0935 1.0931 1.0931 1.0931 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 6 3 2 2 4 1 1 2 2 2 2 10 10 11 5 5 5 13 13 14 3 3 3 16 16 17 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 7 6 9 9 5 4 8 8 2 3 3 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 105.7142 128.3104 125.9754 110.4777 121.5245 127.9978 104.1272 114.9036 121.513 123.5823 127.989 127.2342 104.7768 110.6302 108.658 108.8216 110.038 110.1602 108.4817 109.5398 109.7944 110.4284 108.6035 109.1981 109.2458 108.8954 108.8905 110.1364 109.7553 109.5735 109.5734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 5 6 6 6 6 9 4 4 9 9 4 4 4 6 6 6 3 3 2 2 2 4 4 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 4 4 6 6 6 6 9 9 9 9 9 9 5 5 8 8 8 8 8 8 4 8 4 8 1 3 1 3 10 11 12 10 11 12 5 5 1 2 1 2 16 17 18 16 17 18 2 8 13 14 15 13 14 15 -0.2294 -179.866 179.7626 0.1259 -179.8919 0.1397 0.1159 -179.8525 -178.1856 60.9137 -57.0284 1.8048 -119.0959 122.962 -0.1075 179.9212 -179.9915 -0.0227 -0.0225 179.9463 59.8271 -59.8242 -179.9969 -120.1388 120.2098 0.0371 0.2101 179.8383 62.3343 -56.8422 -177.3652 -117.27 123.5534 3.0304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 108 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= 2563 LenP2D= 9415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.58D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00703 0.01008 0.01178 0.01443 0.01612 0.01642 0.01801 0.01882 0.02426 0.07191 0.07312 0.07503 0.07580 0.07847 0.07913 0.15470 0.15967 0.16000 0.16000 0.16000 0.16000 0.16068 0.16211 0.16587 0.18814 0.24971 0.25000 0.25310 0.28195 0.29794 0.33576 0.34248 0.34403 0.34410 0.34427 0.34452 0.34454 0.34491 0.34556 0.34889 0.37695 0.39871 0.43298 0.44785 0.49924 0.52143 0.62588 0.92009 RFO step: Lambda=-1.66880290D-06. 1 2 3 0.00256636 0.00000622 0.00000000 0.00000592 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.38757 2.64464 2.69865 2.75990 2.67517 2.64762 2.74978 2.53691 2.82404 2.08498 2.08729 2.08681 2.09029 2.08981 2.08094 2.08565 2.08567 2.08232 1.89838 2.25021 2.13460 1.97572 2.11328 2.19418 1.81998 1.94469 2.17260 2.16589 2.23115 2.26603 1.78600 1.86741 1.94455 1.94311 1.89965 1.90156 1.90637 1.95021 1.94984 1.89846 1.87915 1.89142 1.89314 1.93262 1.93260 1.87413 1.90269 1.91075 1.91079 0.00042 -3.13939 -3.13905 0.00432 -3.14146 -0.00036 -0.00181 3.13929 -3.11717 1.09159 -1.04124 0.02679 -2.04763 2.10272 0.00004 3.14077 3.14128 0.00020 0.00060 -3.14048 1.05709 -1.05558 -3.14086 -2.08548 2.08503 -0.00025 -0.00028 3.13954 1.07877 -1.02779 -3.11705 -2.06081 2.11581 0.02655 -0.00017 -0.00056 0.00042 0.00018 0.00019 0.00014 0.00009 -0.00010 0.00018 -0.00011 0.00004 0.00005 0.00002 0.00004 -0.00008 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00005 -0.00019 -0.00011 0.00029 0.00004 0.00021 -0.00005 -0.00016 -0.00004 0.00008 -0.00003 0.00000 0.00002 0.00006 0.00002 0.00000 -0.00009 -0.00006 -0.00003 -0.00004 0.00003 0.00007 0.00003 0.00002 0.00000 0.00006 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00005 0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 0.00015 -0.00048 0.00025 -0.00015 0.00039 -0.00097 0.00005 0.00010 -0.00003 0.00002 -0.00011 -0.00010 -0.00005 -0.00003 0.00000 -0.00008 -0.00008 -0.00008 0.00002 0.00040 -0.00042 0.00014 -0.00006 -0.00008 -0.00022 0.00001 0.00037 -0.00038 -0.00034 0.00030 0.00004 -0.00010 -0.00004 -0.00003 0.00000 -0.00002 0.00018 0.00009 0.00011 0.00022 -0.00013 -0.00012 -0.00018 -0.00015 -0.00014 -0.00005 0.00015 0.00009 0.00010 0.00007 -0.00007 0.00017 0.00002 0.00009 -0.00007 0.00000 -0.00016 -0.00049 -0.00040 -0.00059 -0.00038 -0.00029 -0.00048 -0.00001 -0.00005 -0.00011 0.00005 -0.00008 0.00009 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00011 -0.00125 -0.00122 -0.00121 -0.00141 -0.00138 -0.00137 -0.00013 -0.00127 0.00105 0.00041 0.00060 0.00011 0.00030 -0.00007 0.00048 -0.00027 0.00009 0.00014 0.00004 0.00012 -0.00022 0.00001 0.00000 -0.00005 -0.00027 0.00014 0.00013 -0.00061 -0.00049 0.00110 0.00012 0.00054 0.00006 -0.00060 -0.00048 0.00024 0.00024 0.00002 0.00004 0.00030 0.00026 0.00011 -0.00070 -0.00030 -0.00016 -0.00026 0.00011 0.00049 0.00015 0.00003 -0.00006 0.00047 -0.00024 -0.00009 -0.00010 -0.00122 -0.00075 -0.00080 -0.00033 -0.00076 0.00141 -0.00115 0.00103 -0.00232 -0.00267 -0.00200 -0.00185 -0.00220 -0.00153 0.00053 0.00067 0.00103 -0.00121 0.00089 -0.00135 -0.00027 0.00005 -0.00008 -0.00012 0.00020 0.00007 0.00043 -0.00003 -0.00522 -0.00504 -0.00496 -0.00470 -0.00452 -0.00444 0.00003 -0.00176 0.00130 0.00027 0.00099 -0.00087 0.00035 0.00004 0.00044 -0.00025 -0.00002 0.00004 -0.00001 0.00009 -0.00022 -0.00007 -0.00008 -0.00013 -0.00025 0.00054 -0.00029 -0.00047 -0.00055 0.00102 -0.00010 0.00054 0.00043 -0.00098 -0.00082 0.00054 0.00028 -0.00008 -0.00001 0.00028 0.00026 0.00009 -0.00052 -0.00021 -0.00005 -0.00004 -0.00002 0.00036 -0.00003 -0.00012 -0.00021 0.00042 -0.00009 0.00001 -0.00001 -0.00115 -0.00083 -0.00063 -0.00030 -0.00067 0.00134 -0.00115 0.00087 -0.00281 -0.00307 -0.00259 -0.00222 -0.00249 -0.00201 0.00052 0.00062 0.00092 -0.00116 0.00081 -0.00127 -0.00026 0.00006 -0.00007 -0.00015 0.00018 0.00005 0.00040 0.00008 -0.00647 -0.00627 -0.00617 -0.00611 -0.00590 -0.00581 2.38760 2.64289 2.69995 2.76016 2.67616 2.64676 2.75013 2.53694 2.82449 2.08473 2.08727 2.08684 2.09028 2.08990 2.08071 2.08558 2.08559 2.08219 1.89813 2.25074 2.13431 1.97524 2.11274 2.19520 1.81988 1.94524 2.17303 2.16491 2.23033 2.26657 1.78628 1.86733 1.94454 1.94339 1.89991 1.90165 1.90585 1.95000 1.94979 1.89842 1.87913 1.89179 1.89311 1.93250 1.93239 1.87455 1.90260 1.91075 1.91079 -0.00073 -3.14021 -3.13968 0.00402 3.14106 0.00099 -0.00296 3.14015 -3.11998 1.08851 -1.04383 0.02457 -2.05012 2.10072 0.00056 3.14139 -3.14099 -0.00096 0.00141 3.14144 1.05683 -1.05552 -3.14093 -2.08562 2.08521 -0.00020 0.00012 3.13961 1.07230 -1.03406 -3.12323 -2.06692 2.10990 0.02073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000560 0.000107 0.009521 0.002566 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.318884e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 3 3 3 4 5 7 7 7 8 8 8 9 9 9 6 5 6 7 4 6 9 5 8 10 11 12 13 14 15 16 17 18 1.2634 1.3995 1.4281 1.4605 1.4156 1.4011 1.4551 1.3425 1.4944 1.1033 1.1045 1.1043 1.1061 1.1059 1.1012 1.1037 1.1037 1.1019 -DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 5 5 6 4 4 6 3 2 2 4 1 1 2 2 2 2 10 10 11 5 5 5 13 13 14 3 3 3 16 16 17 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 7 6 9 9 5 4 8 8 2 3 3 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 108.7692 128.9273 122.3034 113.2003 121.0822 125.7174 104.2774 111.4227 124.4807 124.0966 127.8353 129.8342 102.3304 106.9945 111.4144 111.3322 108.8418 108.9511 109.2269 111.7387 111.7175 108.7738 107.6673 108.3706 108.4691 110.7309 110.7298 107.3797 109.0161 109.4778 109.4803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 7 7 5 5 7 7 5 5 5 6 6 6 6 9 4 4 9 9 4 4 4 6 6 6 3 3 2 2 2 4 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 4 4 6 6 6 6 9 9 9 9 9 9 5 5 8 8 8 8 8 4 8 4 8 1 3 1 3 10 11 12 10 11 12 5 5 1 2 1 2 16 17 18 16 17 18 2 8 13 14 15 13 14 0.024 -179.8737 -179.8545 0.2478 180.0079 -0.0204 -0.104 179.8678 -178.6009 62.5433 -59.6589 1.5351 -117.3207 120.4772 0.0025 179.9528 -180.0178 0.0112 0.0346 180.0636 60.567 -60.4805 -179.958 -119.4892 119.4633 -0.0142 -0.016 179.8821 61.8092 -58.8881 -178.5941 -118.0758 121.2269 -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|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:8,7,9,5,6,4,2,3,1/CRV:4.3,5.3,6.2,9.1/rA:18O1NNN2C3C3CCCHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s2;s5;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.342384 0.000000 2.353101 2.205901 0.000000 3.458514 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0.000000 2.992902 1.460474 3.614595 3.684349 2.580710 2.530118 0.000000 4.917685 2.561225 3.634110 2.506961 1.494420 3.740869 3.164637 0.000000 3.067151 3.628935 1.455120 2.499671 3.567637 2.541791 4.988824 4.956444 0.000000 2.505783 2.071776 3.876788 4.309491 3.418086 2.550819 1.103325 4.217121 5.088974 0.000000 3.726803 2.128607 4.221698 4.130257 2.955490 3.248747 1.104545 3.224477 5.602196 1.795690 0.000000 3.756961 2.127400 4.230242 4.122649 2.937343 3.266031 1.104292 3.184678 5.616422 1.796708 1.800785 0.000000 5.268760 2.921842 4.238923 3.228726 2.163633 4.179448 3.209464 1.106136 5.580425 4.263829 3.410984 2.844055 0.000000 5.256444 2.903361 4.246948 3.245157 2.163174 4.171886 3.169946 1.105881 5.594428 4.239116 2.844880 3.312872 1.785776 0.000000 5.645839 3.434835 3.954662 2.602469 2.122531 4.404627 4.227882 1.101185 5.087875 5.250623 4.281108 4.255439 1.789949 1.790851 0.000000 3.814916 4.215475 2.114818 2.818608 3.977946 3.257435 5.592380 5.254390 1.103681 5.748799 6.301944 6.051678 5.758617 6.048655 5.256231 0.000000 3.814939 4.214750 2.114812 2.818012 3.977168 3.257288 5.590678 5.254281 1.103689 5.755608 6.033960 6.307727 6.034747 5.781523 5.247245 1.797234 0.000000 2.635279 3.942374 2.071107 3.384007 4.238026 2.603608 5.130714 5.704808 1.101916 4.990261 5.793004 5.815502 6.267433 6.275566 5.982029 1.800935 1.800970 0.000000 2.4066981 1.5898402 0.9753879 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 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= 2552 LenP2D= 9350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.14D-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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -434.632099082998 -434.509265621790 0.122833461209 -434.795635074277 -0.286369452487 -434.840011139011 -0.044376064734 -434.845187490655 -0.005176351644 -434.848406451066 -0.003218960411 -434.848722748880 -0.000316297814 -434.848736181294 -0.000013432414 -434.848737276635 -0.000001095341 -434.848815628931 -0.000078352296 -434.848815629543 -0.000000000612 -434.848815802513 -0.000000172970 -434.848815845758 -0.000000043244 -434.848815855110 -0.000000009352 -434.848815855521 -0.000000000411 -434.848815855572 -0.000000000052 -434.848815855583 -0.000000000011 -434.848815856 17 4.336737854004e+02 -1.955301095058e+03 6.166370378739e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18335030. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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. 1.22622002e+00 -3.55582401e-01 4.37715627e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.031278635 0.055850376 -0.000003219 -0.000789352 0.017367151 0.000483004 -0.006638541 0.020721114 0.000184236 -0.011283710 -0.040298729 -0.000555015 0.064502621 -0.035624083 -0.000096511 -0.019879241 -0.013573298 0.000190117 0.001722804 -0.007142761 -0.000708709 -0.005170800 0.000179584 0.000069277 0.000120875 -0.001243055 -0.000006360 -0.005312211 0.002660237 0.000189970 0.005268460 0.004305332 -0.005931766 0.005085804 0.003708180 0.005775533 0.007387825 0.000247178 0.005864518 0.007152676 0.000764184 -0.005428621 -0.000833828 -0.003935752 -0.000032690 -0.004802540 -0.004817992 0.004747859 -0.004812273 -0.004838410 -0.004740111 -0.000439937 0.005670742 -0.000001512 0.064502621 0.015672313 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -434.863817024114 -434.863841647631 -0.000024623517 -434.863835450239 0.000006197392 -434.863843037028 -0.000007586790 -434.863843324290 -0.000000287261 -434.863843329506 -0.000000005216 -434.863843332108 -0.000000002602 -434.863843332610 -0.000000000502 -434.863843332634 -0.000000000024 -434.863843332634 0.000000000000 -434.863843333 10 4.329133756660e+02 -1.936447949913e+03 6.077411605089e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18333818. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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 -18.730165 -14.062328 -14.057167 -14.028830 -10.018125 -9.978038 -9.943342 -9.929840 -9.917769 -0.996207 -0.924089 -0.863012 -0.775244 -0.696664 -0.676460 -0.624982 -0.553417 -0.542649 -0.469597 -0.448792 -0.426151 -0.405558 -0.397266 -0.389117 -0.377609 -0.373189 -0.354109 -0.352870 -0.345863 -0.297060 -0.263880 -0.253015 -0.214038 -0.183725 -0.022666 0.011612 0.070712 0.072274 0.086182 0.101790 0.119929 0.121760 0.127097 0.135114 0.145873 0.159626 0.167413 0.168332 0.180459 0.187372 0.214515 0.215160 0.230369 0.238913 0.251922 0.257823 0.262127 0.276687 0.300581 0.328403 0.343953 0.354742 0.374610 0.394537 0.404539 0.417604 0.443105 0.473676 0.514852 0.547749 0.551278 0.603702 0.608187 0.629639 0.650261 0.665322 0.746376 0.792851 0.796680 0.855118 0.866565 0.892064 0.912495 0.926624 0.967387 1.006008 1.017765 1.062703 1.066653 1.085340 1.097561 1.125583 1.134724 1.229987 1.261484 1.321883 1.385369 1.423084 1.665377 22.389425 22.422026 22.531342 22.547997 22.614972 31.430201 31.477225 31.507203 41.557122 29.118232 22.045867 22.045037 22.047910 15.957977 15.956126 15.957675 15.957436 15.955868 1.908620 2.545704 2.048247 2.058368 1.451285 1.699511 1.672727 1.621496 1.716006 1.460462 1.111356 1.595223 1.064196 1.506690 1.002546 1.502810 1.168567 1.193077 1.362528 1.949313 1.651217 2.043816 1.701237 2.328086 2.051471 1.958550 2.342550 1.962198 1.232006 1.570622 1.320890 1.210474 1.603885 1.320014 1.297019 1.109722 1.652162 0.896036 1.033805 1.383491 1.029464 1.487021 1.417655 1.397069 1.219682 2.182734 1.434690 2.087660 1.863702 2.153105 1.687112 1.311492 2.362949 2.354530 2.254037 1.281629 1.524406 3.123724 3.077473 3.272094 2.106263 2.350742 2.317881 2.031819 2.243451 2.161490 2.174027 2.704950 2.836246 2.657564 2.993255 2.876091 2.815812 2.900934 2.766484 2.820832 2.521195 2.826973 2.531679 2.581313 2.631741 2.548742 2.667601 2.719166 2.747117 2.732355 3.863701 4.027553 3.954806 5.162707 57.397993 57.409165 57.394011 57.392290 57.385594 80.083540 80.080450 80.052687 105.845302 4.329133756660D+02 PT328.300S 2017-07-18T23:53:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N C C C C C H H H H H H H H H -0.253429 -0.164360 -0.177023 -0.014905 0.185637 0.177278 -0.615713 -0.735100 -0.611908 0.275412 0.237719 0.236507 0.229046 0.226349 0.263075 0.241214 0.241243 0.258957 0.00000 -9.97804 -9.94334 -9.92984 -9.91777 -0.99621 -0.92409 -0.86301 -0.77524 -0.69666 -0.67646 -0.62498 -0.55342 -0.54265 -0.46960 -0.44879 -0.42615 -0.40556 -0.39727 -0.38912 -0.37761 -0.37319 -0.35411 -0.35287 -0.34586 -0.29706 -0.26388 -0.25302 -0.21404 -0.18372 -0.02267 0.01161 0.07071 0.07227 0.08618 0.10179 0.11993 0.12176 0.12710 0.13511 0.14587 0.15963 0.16741 0.16833 0.18046 0.18737 0.21451 0.21516 0.23037 0.23891 0.25192 0.25782 0.26213 0.27669 0.30058 0.32840 0.34395 0.35474 0.37461 0.39454 0.40454 0.41760 0.44311 0.47368 0.51485 0.54775 0.55128 0.60370 0.60819 0.62964 0.65026 0.66532 0.74638 0.79285 0.79668 0.85512 0.86657 0.89206 0.91249 0.92662 0.96739 1.00601 1.01776 1.06270 1.06665 1.08534 1.09756 1.12558 1.13472 1.22999 1.26148 1.32188 1.38537 1.42308 1.66538 22.38942 22.42203 22.53134 22.54800 22.61497 31.43020 31.47722 31.50720 41.55712 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 -18.73016 -14.06233 -14.05717 -14.02883 -10.01813 -9.97804 -9.94334 -9.92984 -9.91777 -0.99621 -0.92409 -0.86301 -0.77524 -0.69666 -0.67646 -0.62498 -0.55342 -0.54265 -0.46960 -0.44879 -0.42615 -0.40556 -0.39727 -0.38912 -0.37761 -0.37319 -0.35411 -0.35287 -0.34586 -0.29706 -0.26388 -0.25302 -0.21404 -0.18372 -0.02267 0.01161 0.07071 0.07227 0.08618 0.10179 0.11993 0.12176 0.12710 0.13511 0.14587 0.15963 0.16741 0.16833 0.18046 0.18737 0.21451 0.21516 0.23037 0.23891 0.25192 0.25782 0.26213 0.27669 0.30058 0.32840 0.34395 0.35474 0.37461 0.39454 0.40454 0.41760 0.44311 0.47368 0.51485 0.54775 0.55128 0.60370 0.60819 0.62964 0.65026 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 1.13251 0.85921 0.97236 0.84846 1.20616 1.07073 1.10544 0.38859 0.28175 0.41332 1.15917 0.83110 0.82549 0.69378 0.97122 0.97208 1.15308 0.11653 0.06013 0.43378 1.15923 0.83108 0.82966 0.69247 0.95102 0.92918 1.18058 0.08598 0.09562 0.43013 1.16005 0.83001 0.90867 0.81397 0.84212 1.05205 0.93428 -0.02696 0.23356 0.30581 1.17437 0.81431 0.77860 0.24445 0.92083 0.80071 0.83492 -0.05558 0.03341 0.20741 1.17441 0.81439 0.78323 0.11747 0.83293 0.86452 0.82118 0.13212 0.06579 0.17078 1.17422 0.81445 0.73376 0.70189 0.89383 0.85135 0.95688 0.15087 0.13879 0.20009 1.17416 0.81438 0.72454 0.70462 0.87534 0.94000 0.93194 0.14482 0.22052 0.19966 1.17422 0.81444 0.73676 0.69172 0.76898 0.96878 0.96431 0.08375 0.18845 0.20907 0.50240 0.22272 0.51047 0.25521 0.51052 0.25630 0.50566 0.26114 0.50582 0.26222 0.50420 0.23391 0.51008 0.24900 0.51008 0.24903 0.50491 0.23609 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N C C C C C H H H H H H H H H -0.278540 -0.216376 -0.184948 -0.053541 0.246562 0.223175 -0.616126 -0.729964 -0.600477 0.274879 0.234323 0.233171 0.233206 0.231959 0.261885 0.240914 0.240896 0.259003 0.00000 1.23636425e+00 -4.68274909e-01 -1.29225872e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1425 -1.1902 -0.0033 3.3604 -43.4851 -60.8340 -53.4514 7.0472 0.0320 -0.0280 9.1051 -8.2438 -0.8613 7.0472 0.0320 -0.0280 -8.5642 0.3876 -0.1889 15.2615 -13.1796 -0.0443 -1.4760 1.0485 -0.1109 -0.0112 -853.0804 -612.6191 -70.2965 20.4674 0.2385 20.6534 -0.1313 0.0939 -0.7122 -242.7020 -154.4336 -110.3469 -0.3617 -0.0879 4.8016 0 -434.8638433 3.081E-9 2.0E-4 6.7694132,-6.1290818,-0.6403314,5.2394388,0.023812,-0.0207981 C01 [X(C5H9N3O1)] 1.2363642 -0.4682749 -0.0012923 @ 0.000128616 -0.000119056 0.000033539 0.000484831 -0.000684838 0.000097086 -0.000292234 0.000161079 0.000013460 0.000321119 -0.000154201 -0.000031949 -0.000500603 0.000697808 -0.000044573 -0.000365645 0.000231642 -0.000083725 -0.000099454 0.000226760 0.000003777 0.000204477 -0.000282165 0.000029546 -0.000005831 -0.000066564 0.000014558 0.000056607 -0.000092251 -0.000012114 0.000099543 -0.000030095 0.000022696 0.000086178 0.000014824 0.000000822 -0.000010064 0.000080984 0.000000592 -0.000014022 0.000001658 -0.000061104 -0.000040909 0.000081878 0.000016326 -0.000019913 -0.000015473 -0.000003637 -0.000014520 -0.000011124 0.000004704 -0.000018176 -0.000040865 -0.000000004 118.07300000000001 AuxInfo=1/0/N:8,7,9,5,6,4,2,3,1/CRV:4.3,5.3,6.2,9.1/rA:18O1NNN2C3C3CCCHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s2;s5;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000143499 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H9N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 118.07300000000001 0 1 AuxInfo=1/0/N:8,7,9,5,6,4,2,3,1/CRV:4.3,5.3,6.2,9.1/rA:18O1NNN2C3C3CCCHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s2;s5;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3265.inp" -scrdir="/scratch/" chk=000143499-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 000143499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 2 2 2 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| 0.000698 0.000200 0.039660 0.017424 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.623836e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 460.9295988966 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 0 118.07300000000001 AuxInfo=1/0/N:8,7,9,5,6,4,2,3,1/CRV:4.3,5.3,6.2,9.1/rA:18O1NNN2C3C3CCCHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s2;s5;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.418499 0.000000 2.413940 2.203833 0.000000 3.580689 2.265660 1.415640 0.000000 3.526492 1.399486 2.177990 1.342473 0.000000 1.263448 1.428062 1.401063 2.351536 2.298699 0.000000 2.992902 1.460474 3.614594 3.684348 2.580710 2.530118 0.000000 4.917685 2.561225 3.634110 2.506962 1.494420 3.740869 3.164637 0.000000 3.067151 3.628935 1.455119 2.499670 3.567636 2.541791 4.988823 4.956444 0.000000 2.505783 2.071776 3.876788 4.309491 3.418086 2.550819 1.103324 4.217120 5.088974 0.000000 3.726803 2.128608 4.221698 4.130257 2.955490 3.248747 1.104546 3.224477 5.602196 1.795690 0.000000 3.756961 2.127401 4.230242 4.122649 2.937343 3.266031 1.104292 3.184678 5.616422 1.796707 1.800785 0.000000 5.268760 2.921843 4.238924 3.228726 2.163633 4.179448 3.209464 1.106135 5.580425 4.263829 3.410984 2.844056 0.000000 5.256444 2.903362 4.246948 3.245157 2.163175 4.171887 3.169946 1.105881 5.594429 4.239116 2.844880 3.312873 1.785776 0.000000 5.645839 3.434835 3.954662 2.602469 2.122531 4.404627 4.227882 1.101186 5.087875 5.250623 4.281108 4.255439 1.789949 1.790852 0.000000 3.814916 4.215475 2.114818 2.818607 3.977946 3.257435 5.592379 5.254390 1.103681 5.748799 6.301944 6.051678 5.758616 6.048655 5.256230 0.000000 3.814940 4.214750 2.114812 2.818012 3.977168 3.257288 5.590678 5.254282 1.103689 5.755608 6.033960 6.307728 6.034748 5.781524 5.247245 1.797235 0.000000 2.635280 3.942373 2.071108 3.384007 4.238027 2.603608 5.130714 5.704809 1.101917 4.990262 5.793004 5.815502 6.267434 6.275567 5.982029 1.800935 1.800971 0.000000 C5H9N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:8,7,9,5,6,4,2,3,1/CRV:4.3,5.3,6.2,9.1/rA:18O1NNN2C3C3CCCHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s2;s5;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 2.4066985 1.5898403 0.9753881 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= 2552 LenP2D= 9350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.14D-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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -434.651271392677 -434.466510281466 0.184761111211 -434.802433277734 -0.335922996268 -434.854358665140 -0.051925387406 -434.859613570146 -0.005254905006 -434.863378196934 -0.003764626788 -434.863784948570 -0.000406751636 -434.863812940686 -0.000027992117 -434.863816029458 -0.000003088772 -434.863843082716 -0.000027053258 -434.863842502562 0.000000580154 -434.863843285162 -0.000000782601 -434.863843282919 0.000000002244 -434.863843296457 -0.000000013539 -434.863843297766 -0.000000001308 -434.863843297883 -0.000000000117 -434.863843297889 -0.000000000006 -434.863843297894 -0.000000000005 -434.863843298 18 4.329133774175e+02 -1.936448006059e+03 6.077411864467e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18334214. 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=18329501. 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= 1.34D+02 7.08D+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= 9.96D+01 2.44D+00. 54 vectors produced by pass 2 Test12= 4.41D-15 1.75D-09 XBig12= 3.37D-01 8.83D-02. 54 vectors produced by pass 3 Test12= 4.41D-15 1.75D-09 XBig12= 9.00D-05 1.16D-03. 31 vectors produced by pass 4 Test12= 4.41D-15 1.75D-09 XBig12= 8.41D-09 1.52D-05. 3 vectors produced by pass 5 Test12= 4.41D-15 1.75D-09 XBig12= 1.15D-12 1.35D-07. 1 vectors produced by pass 6 Test12= 4.41D-15 1.75D-09 XBig12= 2.23D-16 2.24D-09. 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 75.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.552 0.199 83.169 0.011 0.055 47.585 159.457 2.173 164.202 0.022 0.041 73.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT298.300S 2017-07-19T10:01:33.000+02:00 -18.73016 -14.06233 -14.05717 -14.02883 -10.01813 -9.97804 -9.94334 -9.92984 -9.91777 -0.99621 -0.92409 -0.86301 -0.77524 -0.69666 -0.67646 -0.62498 -0.55342 -0.54265 -0.46960 -0.44879 -0.42615 -0.40556 -0.39727 -0.38912 -0.37761 -0.37319 -0.35411 -0.35287 -0.34586 -0.29706 -0.26388 -0.25302 -0.21404 -0.18372 -0.02267 0.01161 0.07071 0.07227 0.08618 0.10179 0.11993 0.12176 0.12710 0.13511 0.14587 0.15963 0.16741 0.16833 0.18046 0.18737 0.21451 0.21516 0.23037 0.23891 0.25192 0.25782 0.26213 0.27669 0.30058 0.32840 0.34395 0.35474 0.37461 0.39454 0.40454 0.41760 0.44311 0.47368 0.51485 0.54775 0.55128 0.60370 0.60819 0.62964 0.65026 0.66532 0.74638 0.79285 0.79668 0.85512 0.86657 0.89206 0.91249 0.92662 0.96739 1.00601 1.01776 1.06270 1.06665 1.08534 1.09756 1.12558 1.13472 1.22999 1.26148 1.32188 1.38537 1.42308 1.66538 22.38942 22.42203 22.53134 22.54800 22.61497 31.43020 31.47722 31.50720 41.55712 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N C C C C C H H H H H H H H H -0.278540 -0.216376 -0.184948 -0.053540 0.246562 0.223175 -0.616126 -0.729965 -0.600478 0.274879 0.234323 0.233171 0.233207 0.231959 0.261885 0.240914 0.240895 0.259002 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N N C C C C C -0.278540 -0.216376 -0.184948 -0.053540 0.246562 0.223175 0.126247 -0.002915 0.140335 0.00000 -1.23637834e+00 -4.68238465e-01 4.62869699e-04 9.55520922e+01 1.98607892e-01 8.31687284e+01 1.09341888e-02 5.52493763e-02 4.75854376e+01 -12.3427 -11.9856 -6.5598 -0.0007 -0.0005 -0.0003 101.0643 112.1716 135.6432 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 101.0515 112.1697 135.6422 144.4863 159.4949 241.3901 250.8411 259.2409 303.6864 339.5732 569.9203 584.7102 601.4147 628.6733 701.4989 751.7940 880.4769 964.6071 1016.5426 1020.8661 1046.6436 1128.4367 1132.0904 1180.0705 1219.4976 1281.5792 1369.9716 1391.0121 1408.5691 1433.7386 1449.1810 1461.7756 1469.0979 1470.7351 1483.7506 1485.9191 1488.6049 1546.3087 1673.8647 2983.4086 2986.2589 2995.4635 3059.4036 3075.4218 3083.6452 3098.2440 3115.9351 3117.1495 1.1881 1.0933 2.0773 1.0970 2.7490 2.4927 4.7140 2.6827 4.6933 5.5476 4.0689 4.8590 4.4517 6.3659 10.2462 7.4491 3.6460 2.2615 4.1414 1.7894 1.4607 1.3047 1.3019 2.3673 2.5521 5.2619 6.4022 1.4891 1.5634 1.2097 1.2369 1.0477 1.0426 1.5697 1.0725 1.1578 1.0816 4.6711 10.1942 1.0380 1.0336 1.0333 1.0982 1.1027 1.1026 1.1003 1.1005 1.0971 0.0071 0.0081 0.0225 0.0135 0.0412 0.0856 0.1748 0.1062 0.2550 0.3769 0.7787 0.9788 0.9487 1.4824 2.9708 2.4806 1.6653 1.2398 2.5214 1.0987 0.9428 0.9789 0.9831 1.9423 2.2362 5.0920 7.0795 1.6977 1.8276 1.4651 1.5305 1.3190 1.3258 2.0005 1.3912 1.5062 1.4121 6.5806 16.8285 5.4436 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