Gaussian 09 GINC-KIMIK2023 CBGUSER 000146582 EM64L-G09RevD.01 20-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 106.06230000000001 0 1 AuxInfo=1/0/N:7,8,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.2,6.2,8.1/rA:13O1NN2N2C3C3CC3HHHHH/rB:;;s1;s2s3s4;s2;s2;s3s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25668.inp" -scrdir="/scratch/" chk=000146582.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 000146582 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 3 3 4 6 6 7 7 7 8 4 5 6 7 5 8 5 8 9 10 11 12 13 1.2464 1.3672 1.3663 1.4441 1.3145 1.3725 1.4579 1.3751 1.0811 1.0929 1.0929 1.0931 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 5 1 2 2 3 2 2 8 2 2 2 10 10 11 3 3 6 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 6 7 7 8 5 3 4 4 8 9 9 10 11 12 11 12 12 6 13 13 107.4464 127.0827 125.4704 104.7581 116.4988 111.7982 125.0603 123.1414 104.8394 122.8097 132.3508 108.4791 108.4825 109.5328 110.7678 109.7751 109.7714 111.1579 121.2879 127.5543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 5 6 6 6 8 8 5 5 1 1 2 2 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 6 6 6 6 5 5 5 5 6 6 6 6 7 7 7 7 7 7 5 5 8 8 5 5 8 8 8 8 3 4 3 4 8 9 8 9 10 11 12 10 11 12 2 4 6 13 2 3 3 13 3 13 0.0051 179.8869 -179.7511 0.1307 -0.0104 -179.9605 179.7507 -0.1993 -60.2594 60.1314 179.9348 120.0262 -119.583 0.2204 0.0026 -179.8818 -0.0096 179.9884 -179.8703 -0.0014 0.0126 -179.9852 179.9558 -0.042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 67 100 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 13 13 13 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= 1711 NPrTT= 8961 LenC2= 1668 LenP2D= 6449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.43D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00927 0.01108 0.01663 0.01984 0.02195 0.02253 0.02330 0.02442 0.07609 0.07708 0.14170 0.15523 0.16000 0.16029 0.16462 0.17191 0.21351 0.25192 0.26679 0.29767 0.34471 0.34477 0.34693 0.35997 0.36044 0.36490 0.40616 0.44807 0.46909 0.48134 0.54467 0.63135 0.82458 RFO step: Lambda=-3.85450290D-07. 1 2 0.00050525 0.00000022 0.00000023 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.43704 2.67015 2.60335 2.78721 2.58888 2.60409 2.67282 2.68184 2.05491 2.08043 2.08047 2.08107 2.05627 1.86377 2.19869 2.22072 1.83465 2.03557 1.93811 2.02736 2.31772 1.85368 2.13962 2.28988 1.92202 1.92212 1.90221 1.89091 1.91332 1.91325 1.93456 2.12260 2.22602 0.00011 -3.14159 -3.14124 0.00025 0.00018 3.14155 3.14152 -0.00029 -1.04003 1.04427 -3.13949 2.10186 -2.09703 0.00240 -0.00035 3.14137 0.00046 -3.14141 -3.14109 0.00037 -0.00041 3.14149 3.14143 0.00014 -0.00002 0.00002 0.00004 -0.00001 -0.00004 -0.00004 0.00014 0.00026 0.00000 0.00003 0.00004 0.00002 0.00003 -0.00004 -0.00013 0.00016 0.00009 -0.00001 0.00003 0.00007 -0.00011 0.00002 0.00004 -0.00006 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00012 0.00012 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00005 0.00007 -0.00014 -0.00004 -0.00011 -0.00012 -0.00014 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00005 -0.00018 -0.00004 0.00027 -0.00023 0.00000 0.00009 -0.00009 -0.00002 -0.00002 0.00006 0.00003 -0.00003 -0.00003 -0.00001 0.00005 -0.00004 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00005 0.00000 0.00006 0.00002 0.00006 0.00001 -0.00005 -0.00001 -0.00003 0.00001 -0.00008 -0.00010 0.00011 -0.00010 -0.00017 -0.00003 0.00051 0.00048 -0.00002 0.00009 0.00009 0.00006 0.00007 -0.00013 -0.00052 0.00065 0.00029 0.00004 0.00008 0.00037 -0.00046 0.00016 0.00020 -0.00036 0.00005 0.00009 0.00012 0.00004 -0.00016 -0.00015 -0.00040 0.00057 -0.00016 -0.00038 0.00023 -0.00040 0.00022 -0.00036 0.00009 -0.00035 0.00010 0.00003 0.00017 0.00012 0.00002 0.00015 0.00010 0.00097 0.00021 -0.00120 -0.00043 -0.00087 -0.00008 0.00099 0.00016 0.00049 -0.00034 -0.00012 -0.00002 -0.00003 -0.00014 -0.00027 -0.00015 0.00037 0.00052 -0.00001 0.00009 0.00010 0.00005 0.00006 -0.00012 -0.00055 0.00067 0.00034 -0.00014 0.00004 0.00064 -0.00069 0.00016 0.00029 -0.00045 0.00004 0.00007 0.00018 0.00007 -0.00018 -0.00018 -0.00042 0.00062 -0.00020 -0.00037 0.00021 -0.00038 0.00020 -0.00034 0.00009 -0.00033 0.00010 0.00003 0.00018 0.00012 0.00002 0.00017 0.00011 0.00092 0.00022 -0.00114 -0.00041 -0.00081 -0.00007 0.00094 0.00015 0.00046 -0.00033 2.43692 2.67013 2.60332 2.78707 2.58860 2.60394 2.67319 2.68235 2.05490 2.08052 2.08057 2.08112 2.05632 1.86365 2.19814 2.22139 1.83499 2.03543 1.93816 2.02800 2.31703 1.85383 2.13992 2.28943 1.92206 1.92219 1.90239 1.89097 1.91314 1.91308 1.93415 2.12322 2.22582 -0.00026 -3.14138 3.14157 0.00045 -0.00016 -3.14154 3.14119 -0.00019 -1.04000 1.04445 -3.13937 2.10188 -2.09686 0.00251 0.00058 3.14159 -0.00068 3.14137 3.14129 0.00030 0.00053 -3.14155 -3.14130 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000060 0.001525 0.000505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.151713e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 3 3 4 6 6 7 7 7 8 4 5 6 7 5 8 5 8 9 10 11 12 13 1.2896 1.413 1.3776 1.4749 1.37 1.378 1.4144 1.4192 1.0874 1.1009 1.1009 1.1013 1.0881 -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 = 0.0003|-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 5 5 6 5 1 2 2 3 2 2 8 2 2 2 10 10 11 3 3 6 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 6 7 7 8 5 3 4 4 8 9 9 10 11 12 11 12 12 6 13 13 106.7864 125.9756 127.238 105.1177 116.6296 111.0456 116.1589 132.7954 106.2079 122.5915 131.2006 110.1238 110.1293 108.9884 108.3409 109.6253 109.6213 110.8423 121.6161 127.5416 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 6 6 7 7 5 5 7 7 5 5 5 6 6 6 8 8 5 5 1 1 2 2 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 6 6 6 5 5 5 5 6 6 6 6 7 7 7 7 7 7 5 5 8 8 5 5 8 8 8 3 4 3 4 8 9 8 9 10 11 12 10 11 12 2 4 6 13 2 3 3 13 3 0.0061 -179.9999 180.0202 0.0143 0.0102 -180.0023 179.9958 -0.0167 -59.5896 59.8322 -179.8794 120.4274 -120.1508 0.1376 -0.02 179.9873 0.0265 180.0105 180.0288 0.0212 -0.0234 -180.0062 -180.0094 -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 0 106.06230000000001 AuxInfo=1/0/N:7,8,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.2,6.2,8.1/rA:13O1NN2N2C3C3CC3HHHHH/rB:;;s1;s2s3s4;s2;s2;s3s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 3.581920 0.000000 2.732686 2.220798 0.000000 1.246446 2.506915 2.438983 0.000000 2.302289 1.367222 1.314497 1.457862 0.000000 4.487800 1.366339 2.266512 3.615073 2.203710 0.000000 4.310414 1.444142 3.613985 3.075721 2.517124 2.498488 0.000000 4.059863 2.172596 1.372501 3.542481 2.128576 1.375100 3.579480 0.000000 5.536531 2.153208 3.327985 4.595451 3.236699 1.081060 2.802922 2.249999 0.000000 4.267198 2.068952 3.993710 3.059868 2.824951 3.184517 1.092924 4.136512 3.537526 0.000000 4.265573 2.068998 3.991005 3.059887 2.824231 3.182128 1.092928 4.132993 3.534998 1.798905 0.000000 5.353384 2.082275 4.286473 4.134289 3.381718 2.603778 1.093055 3.910087 2.456012 1.788185 1.788148 0.000000 4.865125 3.228146 2.142588 4.514405 3.156003 2.206499 4.600512 1.080249 2.762399 5.166544 5.162260 4.810248 0.000000 3.5830671 2.0133257 1.2998374 -9.96564 -9.96166 -9.94070 -1.05930 -0.99476 -0.85983 -0.74836 -0.69748 -0.64467 -0.58537 -0.52611 -0.49270 -0.46766 -0.43678 -0.42676 -0.40970 -0.40606 -0.38842 -0.37156 -0.34164 -0.27332 -0.24366 -0.23676 -0.16857 -0.13862 -0.02108 0.01656 0.05590 0.06796 0.08819 0.10725 0.13053 0.14111 0.14942 0.16589 0.19003 0.19381 0.22032 0.23131 0.26494 0.27848 0.29582 0.31973 0.32413 0.32564 0.34993 0.35776 0.37151 0.40843 0.43195 0.46659 0.50724 0.51612 0.53111 0.55224 0.55731 0.59440 0.60757 0.64884 0.68116 0.69766 0.74385 0.77365 0.81714 0.82575 0.85865 0.90846 0.96671 1.03889 1.04749 1.08988 1.11729 1.27182 1.28149 1.37436 1.46564 1.61994 22.35995 22.42456 22.51324 22.61918 31.39210 31.43549 31.51577 41.46800 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 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 -18.80381 -14.09732 -14.09587 -14.00836 -9.98575 -9.96564 -9.96166 -9.94070 -1.05930 -0.99476 -0.85983 -0.74836 -0.69748 -0.64467 -0.58537 -0.52611 -0.49270 -0.46766 -0.43678 -0.42676 -0.40970 -0.40606 -0.38842 -0.37156 -0.34164 -0.27332 -0.24366 -0.23676 -0.16857 -0.13862 -0.02108 0.01656 0.05590 0.06796 0.08819 0.10725 0.13053 0.14111 0.14942 0.16589 0.19003 0.19381 0.22032 0.23131 0.26494 0.27848 0.29582 0.31973 0.32413 0.32564 0.34993 0.35776 0.37151 0.40843 0.43195 0.46659 0.50724 0.51612 0.53111 0.55224 0.55731 0.59440 0.60757 0.64884 0.68116 0.69766 0.74385 0.77365 0.81714 0.82575 0.85865 0.90846 0.96671 1.03889 1.04749 1.08988 1.11729 1.27182 1.28149 1.37436 1.46564 1.61994 22.35995 22.42456 22.51324 22.61918 31.39210 31.43549 31.51577 41.46800 0.58053 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.10292 0.02376 0.00785 0.04433 -0.02385 0.05201 -0.00952 -0.01991 0.03869 0.00001 0.04203 -0.02492 -0.02803 -0.00018 0.00646 0.00002 -0.01198 -0.00001 0.00002 0.00402 -0.00428 0.00001 -0.00002 -0.00003 0.00823 0.00437 -0.00767 -0.00464 0.02013 -0.00004 0.02985 -0.00213 0.02767 -0.00065 -0.03618 0.00644 0.02134 0.00014 -0.00683 0.00287 -0.00066 -0.00865 -0.00136 0.02043 0.00005 0.02050 -0.01085 0.00537 0.00432 -0.00010 0.01437 0.00012 0.01839 0.00562 -0.00384 -0.00001 -0.00890 0.00002 0.00393 -0.00169 0.00520 0.01127 0.00599 -0.00189 0.00661 -0.00033 0.00003 -0.01965 -0.00108 0.00890 0.02047 0.02210 0.00824 0.14582 -0.00275 -0.00107 -0.00118 -0.00084 -0.01076 0.00553 0.00005 -1.73057 0.45934 0.00005 0.00001 0.00001 0.00002 0.00001 0.00003 0.00003 -0.13678 0.03153 0.01056 0.05929 -0.03183 0.06960 -0.01287 -0.02665 0.05170 0.00001 0.05619 -0.03341 -0.03748 -0.00024 0.00868 0.00003 -0.01579 -0.00001 0.00002 0.00552 -0.00619 0.00001 -0.00002 -0.00004 0.01106 0.00571 -0.01058 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0.00020 0.03273 0.00085 -0.00667 0.00062 0.00331 -0.00575 0.01563 0.00281 0.00007 0.00043 -0.00040 0.00136 0.00364 0.00113 -0.00087 0.00055 -0.00783 -0.00486 0.00052 -0.00878 -0.00319 -0.00030 0.02166 0.01372 -0.02470 0.00004 -0.03752 0.01147 -0.10746 -0.00076 0.09481 0.00035 0.08373 0.00007 -0.00046 -0.10418 -0.08206 0.00015 -0.00016 0.00019 -0.07192 0.24255 -0.18252 0.04685 -0.45453 -0.00106 0.19950 0.58528 -0.22320 0.00609 -0.77751 1.05856 0.63433 -0.00076 0.76888 0.13501 0.05883 0.76970 2.94158 -1.19468 -0.02451 0.44833 -1.34439 -0.04239 0.31717 0.00620 -0.61744 -0.00983 -0.67934 -1.91987 -0.28814 0.00293 -0.17455 0.00082 -0.50247 -1.08574 -0.24284 -1.19394 -0.87735 -0.28663 1.64421 0.95050 -0.02265 -0.64921 2.46276 -2.62509 1.14053 -0.24650 -2.22872 0.16447 -0.10671 -0.10565 0.07848 0.00895 -0.03011 0.03592 -0.07464 -0.00541 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13273 0.85887 0.99610 0.92409 1.10896 1.28883 0.89453 0.28942 0.35203 0.32053 1.15917 0.83104 0.84280 0.62904 0.99827 1.00837 1.10792 0.05531 0.04660 0.39507 1.15979 0.83027 0.89640 0.73024 1.03851 1.04364 0.84569 0.07919 0.10681 0.27114 1.16021 0.82976 0.94248 0.77768 0.87318 1.15859 0.72728 0.03682 0.23937 0.22785 1.17426 0.81426 0.78742 0.23068 0.84823 0.86411 0.88986 0.03534 0.14609 0.21106 1.17435 0.81422 0.76940 0.42402 0.92106 0.87037 0.82881 0.11786 0.02669 0.23586 1.17418 0.81443 0.73982 0.69352 0.97597 0.76304 0.98481 0.17914 0.06244 0.21603 1.17433 0.81423 0.76795 0.46886 0.85017 0.96717 0.81135 0.06034 0.14374 0.22973 0.51173 0.21462 0.51173 0.22596 0.51173 0.22601 0.51368 0.25949 0.51570 0.21964 -6.1931 2.8001 -0.0046 6.7967 -48.4110 -43.8591 -45.7515 -0.2950 0.0147 -0.0037 -2.4038 2.1481 0.2557 -0.2950 0.0147 -0.0037 -30.0886 -0.3374 0.0135 -12.6830 -1.5522 0.0063 8.3478 0.5981 -0.0124 -0.0109 -647.5536 -398.5365 -50.1225 -1.8314 0.0766 13.0955 0.0686 -0.0327 -0.0102 -170.7047 -115.4807 -78.1225 -0.0002 0.0240 0.7117 0 0 0 0 0 0 0 0 0 0 0 0 0 106.06230000000001 AuxInfo=1/0/N:7,8,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.2,6.2,8.1/rA:13O1NN2N2C3C3CC3HHHHH/rB:;;s1;s2s3s4;s2;s2;s3s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 3.563952 0.000000 2.926892 2.294262 0.000000 1.289625 2.399826 2.551510 0.000000 2.301911 1.412980 1.369974 1.414395 0.000000 4.541268 1.377635 2.303175 3.553368 2.240257 0.000000 4.193439 1.474926 3.713804 2.903958 2.573018 2.555859 0.000000 4.217712 2.236815 1.378025 3.584128 2.181857 1.419167 3.680403 0.000000 5.580137 2.166606 3.365985 4.520661 3.282051 1.087411 2.867517 2.286815 0.000000 4.123861 2.122436 4.114213 2.895605 2.895148 3.262150 1.100915 4.257345 3.621611 0.000000 4.126979 2.122525 4.114847 2.898999 2.896739 3.260784 1.100940 4.256806 3.619284 1.785181 0.000000 5.261613 2.108356 4.387707 3.976105 3.444777 2.667471 1.101253 4.017251 2.532020 1.799771 1.799747 0.000000 5.084382 3.295748 2.157569 4.594272 3.221075 2.253883 4.705625 1.088131 2.798836 5.293378 5.292523 4.921338 0.000000 3.3536577 2.0270664 1.2736414 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= 90 90 90 90 90 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1711 NPrTT= 8961 LenC2= 1668 LenP2D= 6417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.63D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 90 90 90 90 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -394.169569035016 -394.198895388210 -0.029326353194 -394.233103606213 -0.034208218003 -393.230341722404 1.002761883809 -394.176489582640 -0.946147860235 -394.281745527833 -0.105255945194 -394.297936787514 -0.016191259681 -394.299820640922 -0.001883853408 -394.299998149906 -0.000177508984 -394.300016842177 -0.000018692271 -394.300018236809 -0.000001394631 -394.299996855286 0.000021381523 -394.299996862563 -0.000000007277 -394.299996943553 -0.000000080990 -394.299996962740 -0.000000019187 -394.299996973574 -0.000000010833 -394.299996974630 -0.000000001057 -394.299996974658 -0.000000000028 -394.299996974661 -0.000000000002 -394.299996974660 0.000000000000 -394.299996975 20 3.932211851628e+02 -1.628093566893e+03 4.870808558939e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341752. IVT= 43956 IEndB= 43956 NGot= 939524096 MDV= 931093581 LenX= 931093581 LenY= 931085040 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.43656429e+00 1.10164757e+00 -1.79559024e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 8 7 7 7 6 6 6 6 1 1 1 1 1 0.025673532 -0.025174279 -0.000040291 -0.008569319 0.023692197 -0.000034354 -0.006727727 -0.047126495 -0.000027028 -0.039682261 0.043844264 0.000105356 0.047866536 0.011633869 -0.000057079 -0.016552140 0.011760198 -0.000037391 0.002939298 0.008067764 0.000099395 0.000975311 -0.040613273 0.000016987 -0.003540774 0.000907612 0.000008637 0.002113906 0.007962733 0.002275539 0.002116303 0.007934191 -0.002326177 -0.004266147 0.002226610 0.000008564 -0.002346520 -0.005115393 0.000007842 0.047866536 0.017879840 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -394.313254110612 -394.313269811568 -0.000015700955 -394.313259898068 0.000009913500 -394.313270428494 -0.000010530427 -394.313271007285 -0.000000578790 -394.313271054025 -0.000000046741 -394.313271057311 -0.000000003286 -394.313271057786 -0.000000000475 -394.313271057810 -0.000000000024 -394.313271057818 -0.000000000008 -394.313271057817 0.000000000001 -394.313271058 11 3.926758878807e+02 -1.617405719593e+03 4.821095187730e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341752. IVT= 43956 IEndB= 43956 NGot= 939524096 MDV= 931093581 LenX= 931093581 LenY= 931085040 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= 4095 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 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 -18.794322 -14.102183 -14.093204 -14.022361 -9.995960 -9.976587 -9.966480 -9.954358 -1.026898 -0.974199 -0.851110 -0.751626 -0.698089 -0.643612 -0.576969 -0.527198 -0.488656 -0.457315 -0.434258 -0.425992 -0.408611 -0.396174 -0.391974 -0.360866 -0.330767 -0.277580 -0.242816 -0.241192 -0.171917 -0.143614 -0.033237 0.005167 0.053568 0.061524 0.085701 0.104713 0.112629 0.136805 0.141523 0.167131 0.174182 0.194377 0.216301 0.220005 0.252866 0.276731 0.286005 0.301291 0.324115 0.324962 0.342160 0.346690 0.365146 0.381232 0.431631 0.447137 0.472794 0.523128 0.524347 0.538902 0.549516 0.572685 0.609026 0.641187 0.679691 0.693834 0.744360 0.785938 0.811210 0.836004 0.843250 0.892509 0.969729 1.036530 1.050983 1.087303 1.105165 1.255170 1.289807 1.366474 1.455272 1.632254 22.347600 22.410843 22.502578 22.582501 31.388831 31.429309 31.498979 41.474624 29.117665 22.045591 22.047103 22.047011 15.954463 15.955932 15.957590 15.955498 2.506608 1.893493 2.030498 2.020805 1.758783 1.963554 1.610841 1.677313 1.636951 1.136423 1.611161 1.800861 1.725507 1.327041 1.221931 1.581670 2.061430 1.644751 1.950638 1.572721 2.524110 2.284371 1.750448 2.135014 1.600360 1.276852 1.563710 1.427444 1.750940 0.826175 1.681972 2.154157 1.509090 1.490678 1.525186 1.924316 1.981091 1.294619 2.004177 1.921934 1.363935 1.510539 1.450657 1.911340 1.382986 2.422031 2.620308 3.208994 2.909692 2.022073 2.438558 2.801148 2.167767 2.508347 1.846723 2.072872 2.244694 2.483710 2.481798 2.678058 2.916997 2.320477 2.832235 2.661855 2.621453 2.515805 2.671724 2.860023 2.638108 2.958304 3.718854 4.056838 3.850945 4.932008 57.403132 57.405358 57.393839 57.390492 80.071999 80.070664 80.069164 105.846375 3.926758878807D+02 PT260.800S 2017-07-20T20:01:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N C C C C H H H H H -0.166074 -0.073580 -0.001673 0.026788 -0.001303 -0.182624 -0.603377 -0.287878 0.273647 0.262313 0.262267 0.226834 0.264662 0.00000 -9.97659 -9.96648 -9.95436 -1.02690 -0.97420 -0.85111 -0.75163 -0.69809 -0.64361 -0.57697 -0.52720 -0.48866 -0.45731 -0.43426 -0.42599 -0.40861 -0.39617 -0.39197 -0.36087 -0.33077 -0.27758 -0.24282 -0.24119 -0.17192 -0.14361 -0.03324 0.00517 0.05357 0.06152 0.08570 0.10471 0.11263 0.13680 0.14152 0.16713 0.17418 0.19438 0.21630 0.22001 0.25287 0.27673 0.28600 0.30129 0.32412 0.32496 0.34216 0.34669 0.36515 0.38123 0.43163 0.44714 0.47279 0.52313 0.52435 0.53890 0.54952 0.57269 0.60903 0.64119 0.67969 0.69383 0.74436 0.78594 0.81121 0.83600 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-0.81757 -0.26268 -0.00268 0.00785 -0.30276 -2.34650 -0.01355 0.59831 -0.22422 -0.00012 -0.19819 0.00014 -0.15813 0.55141 -0.18814 -1.74412 -0.50753 -0.47291 1.19489 0.00627 1.12250 -0.90604 2.30077 -2.84745 -0.47983 -0.28499 -2.21735 0.24085 -0.11023 -0.09169 0.06533 0.01856 -0.02453 -0.06809 -0.08042 -0.00211 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13278 0.85884 0.99623 0.93873 1.03439 1.32928 0.90338 0.27089 0.40579 0.33491 1.15927 0.83100 0.84407 0.66275 0.99358 0.99207 1.08237 0.08292 0.07131 0.39710 1.15990 0.83020 0.90123 0.76372 1.02386 1.02130 0.83702 0.06670 0.13559 0.27534 1.16022 0.82976 0.93968 0.78873 0.86311 1.15244 0.74312 0.00481 0.26484 0.24509 1.17438 0.81427 0.79208 0.23104 0.82983 0.84399 0.88258 0.01769 0.14326 0.21726 1.17441 0.81427 0.77044 0.43959 0.91503 0.86210 0.80929 0.11126 0.02892 0.23694 1.17423 0.81444 0.73959 0.69934 0.97220 0.74193 0.98221 0.18392 0.06448 0.22167 1.17440 0.81427 0.77003 0.48439 0.84405 0.95202 0.79919 0.05064 0.14002 0.23498 0.50914 0.21922 0.50722 0.22450 0.50723 0.22460 0.51039 0.26614 0.51090 0.22569 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N C C C C H H H H H -0.205235 -0.116446 -0.014863 0.008199 0.053615 -0.162241 -0.594023 -0.263979 0.271647 0.268283 0.268168 0.223471 0.263404 0.00000 -2.59187432e+00 9.99965331e-01 -1.48583332e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5879 2.5417 -0.0038 7.0612 -48.9702 -43.3375 -46.1719 -0.2323 0.0030 -0.0040 -2.8104 2.8224 -0.0120 -0.2323 0.0030 -0.0040 -31.9501 1.6550 0.0737 -13.3777 -3.7938 0.0092 8.6795 0.7925 0.0161 0.0028 -649.4436 -418.4961 -50.8428 -18.8613 -0.1255 1.8022 0.0436 -0.1402 0.0310 -171.6439 -115.7652 -82.9548 0.0179 -0.0348 -4.0024 0 -394.3132711 2.287E-9 9.821E-5 -2.089446,2.0983737,-0.0089277,-0.1726758,0.0022088,-0.0030026 C01 [X(C4H5N3O1)] -2.5918743 0.9999653 -0.0014858 @ -0.000017524 0.000005207 0.000003702 -0.000169412 0.000047117 0.000005250 -0.000026486 0.000160756 0.000054277 0.000164647 0.000020043 -0.000003346 -0.000129519 -0.000033386 -0.000036997 -0.000020476 0.000237571 0.000031586 0.000120567 -0.000085096 -0.000002324 0.000166372 -0.000384811 -0.000050334 -0.000008485 -0.000048241 -0.000000072 0.000001214 0.000025959 0.000028767 -0.000000335 0.000028254 -0.000029954 -0.000017665 0.000028166 0.000001719 -0.000062900 -0.000001539 -0.000002276 106.06230000000001 AuxInfo=1/0/N:7,8,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.2,6.2,8.1/rA:13O1NN2N2C3C3CC3HHHHH/rB:;;s1;s2s3s4;s2;s2;s3s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000146582 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H5N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.06230000000001 0 1 AuxInfo=1/0/N:7,8,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.2,6.2,8.1/rA:13O1NN2N2C3C3CC3HHHHH/rB:;;s1;s2s3s4;s2;s2;s3s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30875.inp" -scrdir="/scratch/" chk=000146582-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 000146582 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000388 0.000090 0.003217 0.001076 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.607459e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 348.3070422979 90 212 90 29 29 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 106.06230000000001 AuxInfo=1/0/N:7,8,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.2,6.2,8.1/rA:13O1NN2N2C3C3CC3HHHHH/rB:;;s1;s2s3s4;s2;s2;s3s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 3.563952 0.000000 2.926891 2.294263 0.000000 1.289625 2.399827 2.551510 0.000000 2.301911 1.412981 1.369974 1.414396 0.000000 4.541268 1.377635 2.303175 3.553368 2.240257 0.000000 4.193439 1.474926 3.713805 2.903958 2.573018 2.555858 0.000000 4.217711 2.236815 1.378025 3.584128 2.181857 1.419167 3.680403 0.000000 5.580136 2.166606 3.365986 4.520661 3.282051 1.087411 2.867516 2.286816 0.000000 4.123862 2.122435 4.114213 2.895605 2.895147 3.262149 1.100915 4.257344 3.621611 0.000000 4.126979 2.122524 4.114848 2.898999 2.896738 3.260783 1.100940 4.256806 3.619283 1.785181 0.000000 5.261613 2.108355 4.387707 3.976105 3.444777 2.667471 1.101253 4.017250 2.532020 1.799770 1.799747 0.000000 5.084382 3.295748 2.157569 4.594272 3.221075 2.253883 4.705624 1.088131 2.798836 5.293377 5.292522 4.921338 0.000000 C4H5N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 106.06230000000001 AuxInfo=1/0/N:7,8,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.2,6.2,8.1/rA:13O1NN2N2C3C3CC3HHHHH/rB:;;s1;s2s3s4;s2;s2;s3s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;; 3.3536577 2.0270666 1.2736414 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= 1711 NPrTT= 8961 LenC2= 1668 LenP2D= 6417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.63D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 90 90 90 90 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -394.188929341905 -394.209493499343 -0.020564157438 -394.257122197341 -0.047628697998 -392.839958305673 1.417163891668 -394.160332984640 -1.320374678967 -394.295341800204 -0.135008815564 -394.310802064561 -0.015460264357 -394.313093990795 -0.002291926234 -394.313271822434 -0.000177831638 -394.313297143209 -0.000025320775 -394.313298519233 -0.000001376024 -394.313266737725 0.000031781508 -394.313266705666 0.000000032059 -394.313266810821 -0.000000105155 -394.313266813618 -0.000000002797 -394.313266823968 -0.000000010350 -394.313266825445 -0.000000001477 -394.313266825466 -0.000000000021 -394.313266825468 -0.000000000001 -394.313266825471 -0.000000000003 -394.313266825 20 3.926759818824e+02 -1.617405895868e+03 4.821096048625e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9341900. IVT= 44104 IEndB= 44104 NGot= 939524096 MDV= 931093433 LenX= 931093433 LenY= 931084892 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= 4095 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9328234. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.21D-15 2.38D-09 XBig12= 6.40D+02 2.40D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.21D-15 2.38D-09 XBig12= 3.23D+02 6.03D+00. 39 vectors produced by pass 2 Test12= 4.21D-15 2.38D-09 XBig12= 3.22D+00 2.70D-01. 39 vectors produced by pass 3 Test12= 4.21D-15 2.38D-09 XBig12= 1.78D-03 5.76D-03. 33 vectors produced by pass 4 Test12= 4.21D-15 2.38D-09 XBig12= 5.54D-07 1.22D-04. 8 vectors produced by pass 5 Test12= 4.21D-15 2.38D-09 XBig12= 5.14D-11 8.50D-07. 1 vectors produced by pass 6 Test12= 4.21D-15 2.38D-09 XBig12= 2.84D-15 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 198 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.067 -4.560 69.974 0.000 0.004 32.633 325.399 -18.193 134.158 -0.007 0.004 50.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT206.600S 2017-07-20T20:02:57.000+02:00 -18.79432 -14.10218 -14.09320 -14.02236 -9.99595 -9.97659 -9.96648 -9.95435 -1.02690 -0.97419 -0.85111 -0.75163 -0.69809 -0.64361 -0.57697 -0.52720 -0.48865 -0.45731 -0.43426 -0.42599 -0.40861 -0.39617 -0.39197 -0.36086 -0.33077 -0.27758 -0.24281 -0.24119 -0.17192 -0.14361 -0.03324 0.00517 0.05358 0.06153 0.08570 0.10471 0.11263 0.13684 0.14152 0.16714 0.17418 0.19439 0.21630 0.22002 0.25287 0.27675 0.28601 0.30131 0.32412 0.32497 0.34221 0.34673 0.36514 0.38124 0.43163 0.44714 0.47280 0.52314 0.52437 0.53890 0.54953 0.57268 0.60902 0.64118 0.67968 0.69384 0.74435 0.78592 0.81121 0.83598 0.84325 0.89251 0.96971 1.03654 1.05099 1.08730 1.10516 1.25517 1.28980 1.36648 1.45528 1.63226 22.34760 22.41085 22.50258 22.58250 31.38884 31.42931 31.49898 41.47463 1-A. 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