Gaussian 09 GINC-KIMIK2035 CBGUSER 000248926 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.0831 0 1 AuxInfo=1/0/N:10,11,9,8,7,6,5,4,3,2,1/CRV:2.2,3.3,4.3,5.3,6.3,7.1,8.2,10.1/rA:16OO1NN2N1C3C3C3C3CC2HHHHH/rB:;;;;s1s3s4;s2s3;s7;s4s8;s1;s5s8;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-516.inp" -scrdir="/scratch/" chk=000248926.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000248926 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 5 7 8 8 9 10 10 10 6 10 7 6 7 12 6 9 11 8 9 11 13 14 15 16 1.3511 1.4688 1.2041 1.3859 1.4732 1.028 1.3542 1.3748 1.1568 1.4573 1.3864 1.4195 1.1024 1.0953 1.0953 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 6 1 1 3 2 2 3 7 7 9 4 4 8 1 1 1 14 14 15 1 3 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 7 12 12 9 3 4 4 3 8 8 9 11 11 8 13 13 14 15 16 15 16 16 116.9482 120.4989 120.9086 118.5925 116.9262 112.5348 122.8247 124.6405 115.2578 131.765 112.9772 121.6675 117.4775 120.855 123.2897 114.7886 121.9217 109.6396 109.6424 100.8507 111.1789 112.5133 112.5126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 5 5 11 11 8 8 2 2 -1 -2 180.7714 estimate D2E/DX2|estimate D2E/DX2 180.0041 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 10 10 6 6 6 7 7 12 12 6 6 12 12 9 9 6 6 2 2 3 3 7 7 11 11 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 6 6 10 10 10 6 6 6 6 7 7 7 7 6 6 9 9 8 8 8 8 9 9 9 9 3 4 14 15 16 1 4 1 4 2 8 2 8 1 3 8 13 9 11 9 11 4 13 4 13 -179.996 -0.0016 61.1764 -61.145 -179.9844 179.9882 -0.0061 -0.008 179.9977 179.9759 0.0207 -0.0279 -179.983 179.9993 -0.0069 0.0034 -179.9819 -179.9698 0.0284 -0.0242 179.974 0.0133 179.9975 -179.9848 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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 16 16 16 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= 2926 NPrTT= 15471 LenC2= 2750 LenP2D= 10045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.66D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00781 0.01027 0.01254 0.01346 0.01779 0.01832 0.01919 0.02083 0.02147 0.02204 0.02339 0.07332 0.10165 0.10672 0.14358 0.15997 0.16000 0.16012 0.16681 0.17604 0.22780 0.24067 0.24935 0.25155 0.25670 0.28468 0.30369 0.33464 0.34043 0.34212 0.34277 0.36590 0.38125 0.41969 0.42962 0.43172 0.48029 0.49146 0.52788 0.56410 0.91871 1.16371 RFO step: Lambda=-9.13662077D-07. 1 2 0.00076264 0.00000080 0.00000080 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.58076 2.81160 2.37469 2.59720 2.72445 1.93972 2.52308 2.60989 2.26084 2.78888 2.64680 2.70195 2.06774 2.08137 2.08137 2.07524 2.03828 2.15845 2.09162 2.03311 2.02779 1.98347 2.13667 2.16305 2.09528 2.23515 1.95276 2.09215 2.07624 2.11479 2.17217 2.01622 2.09480 1.91819 1.91819 1.81488 1.91339 1.94856 1.94856 3.15695 3.14189 -3.14158 -0.00001 1.05372 -1.05351 -3.14149 3.14149 -0.00008 -0.00004 3.14158 3.14120 0.00026 -0.00046 -3.14140 3.14154 -0.00008 0.00003 -3.14147 -3.14116 0.00045 -0.00029 3.14132 0.00017 -3.14152 -3.14145 0.00005 -0.00012 0.00010 -0.00007 0.00027 0.00003 -0.00005 -0.00026 0.00021 -0.00028 0.00012 -0.00018 0.00008 -0.00003 0.00000 0.00000 0.00001 0.00009 -0.00006 -0.00007 0.00013 0.00006 -0.00009 0.00008 0.00001 0.00018 -0.00016 -0.00002 0.00006 -0.00012 0.00006 -0.00005 -0.00005 0.00011 0.00000 0.00000 0.00006 0.00001 -0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00014 -0.00005 0.00002 0.00063 -0.00016 -0.00008 -0.00027 0.00023 -0.00049 0.00000 -0.00015 -0.00015 0.00002 -0.00005 -0.00005 0.00000 -0.00012 -0.00033 -0.00014 0.00047 0.00016 -0.00012 0.00012 0.00000 0.00038 -0.00068 0.00030 -0.00004 -0.00006 0.00010 -0.00010 -0.00035 0.00045 -0.00007 -0.00008 -0.00013 0.00019 0.00004 0.00004 0.00067 0.00007 0.00001 0.00000 0.00006 -0.00008 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00009 0.00006 -0.00010 0.00004 -0.00001 -0.00002 0.00001 0.00003 0.00010 0.00010 -0.00006 -0.00006 0.00004 0.00002 0.00003 0.00001 -0.00014 0.00034 -0.00005 0.00023 -0.00015 -0.00004 -0.00038 0.00036 0.00008 0.00042 -0.00039 0.00029 -0.00011 0.00004 0.00004 0.00004 0.00046 -0.00011 -0.00048 0.00059 0.00021 -0.00048 0.00039 0.00009 0.00044 -0.00033 -0.00011 0.00029 -0.00047 0.00018 -0.00036 -0.00012 0.00049 0.00003 0.00004 0.00041 -0.00006 -0.00020 -0.00020 -0.00068 -0.00138 -0.00011 0.00000 -0.00004 -0.00001 -0.00003 0.00049 0.00038 0.00019 0.00008 0.00186 -0.00122 0.00215 -0.00093 0.00025 0.00038 -0.00015 -0.00057 -0.00201 -0.00213 0.00137 0.00125 -0.00079 -0.00035 -0.00067 -0.00023 -0.00028 0.00028 -0.00003 0.00086 -0.00031 -0.00013 -0.00066 0.00058 -0.00042 0.00042 -0.00054 0.00014 -0.00009 -0.00001 -0.00001 0.00004 0.00034 -0.00044 -0.00062 0.00106 0.00036 -0.00060 0.00051 0.00009 0.00082 -0.00102 0.00019 0.00025 -0.00053 0.00028 -0.00046 -0.00048 0.00094 -0.00004 -0.00003 0.00028 0.00012 -0.00016 -0.00017 0.00000 -0.00131 -0.00010 0.00000 0.00002 -0.00009 -0.00003 0.00047 0.00036 0.00018 0.00007 0.00177 -0.00116 0.00205 -0.00088 0.00024 0.00036 -0.00014 -0.00055 -0.00191 -0.00203 0.00131 0.00119 -0.00075 -0.00033 -0.00063 -0.00022 2.58048 2.81188 2.37466 2.59806 2.72414 1.93959 2.52243 2.61048 2.26043 2.78930 2.64626 2.70209 2.06765 2.08136 2.08136 2.07528 2.03862 2.15801 2.09100 2.03417 2.02815 1.98287 2.13718 2.16314 2.09610 2.23413 1.95296 2.09240 2.07571 2.11507 2.17170 2.01574 2.09574 1.91815 1.91816 1.81516 1.91351 1.94839 1.94840 3.15695 3.14058 3.14151 -0.00001 1.05374 -1.05360 -3.14153 -3.14123 0.00028 0.00014 -3.14153 -3.14022 -0.00091 0.00160 3.14091 -3.14140 0.00028 -0.00011 3.14117 3.14011 -0.00158 0.00102 -3.14067 -0.00059 3.14133 3.14110 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000283 0.000088 0.002533 0.000763 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.532310e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 3 3 4 4 5 7 8 8 9 10 10 10 6 10 7 6 7 12 6 9 11 8 9 11 13 14 15 16 1.3657 1.4878 1.2566 1.3744 1.4417 1.0265 1.3352 1.3811 1.1964 1.4758 1.4006 1.4298 1.0942 1.1014 1.1014 1.0982 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 6 6 6 7 6 1 1 3 2 2 3 7 7 9 4 4 8 1 1 1 14 14 15 1 3 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 7 12 12 9 3 4 4 3 8 8 9 11 11 8 13 13 14 15 16 15 16 16 116.7848 123.6701 119.8412 116.4887 116.1838 113.6443 122.4222 123.9335 120.0506 128.0644 111.885 119.8716 118.96 121.1684 124.456 115.5208 120.0232 109.9041 109.9043 103.985 109.629 111.6441 111.6445 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 5 11 8 2 -1 180.88 -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 10 10 6 6 6 7 7 12 12 6 6 12 12 9 9 6 6 2 2 3 3 7 7 11 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 6 6 10 10 10 6 6 6 6 7 7 7 7 6 6 9 9 8 8 8 8 9 9 9 3 4 14 15 16 1 4 1 4 2 8 2 8 1 3 8 13 9 11 9 11 4 13 4 180.001 -0.0006 60.3735 -60.3615 -179.9943 -180.006 -0.0044 -0.0024 -180.0009 -180.0227 0.0147 -0.0262 180.0112 -180.0031 -0.0047 0.002 180.0071 180.0246 0.0257 -0.0166 -180.0154 0.0095 180.0041 180.0083 -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 0 146.0831 AuxInfo=1/0/N:10,11,9,8,7,6,5,4,3,2,1/CRV:2.2,3.3,4.3,5.3,6.3,7.1,8.2,10.1/rA:16OO1NN2N1C3C3C3C3CC2HHHHH/rB:;;;;s1s3s4;s2s3;s7;s4s8;s1;s5s8;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 4.541026 0.000000 2.276310 2.265771 0.000000 2.375458 4.102646 2.426578 0.000000 6.673442 3.726839 4.865719 4.821132 0.000000 1.351094 3.528544 1.385946 1.354173 5.325016 0.000000 3.656026 1.204083 1.473151 2.907493 3.502234 2.482628 0.000000 4.097188 2.431280 2.443362 2.429909 2.576261 2.749391 1.457308 0.000000 3.593618 3.638918 2.765853 1.374768 3.490823 2.325911 2.483411 1.386421 0.000000 1.468846 5.882220 3.632801 2.756144 7.519526 2.404516 4.884566 5.000376 4.130151 0.000000 5.516677 2.936582 3.750106 3.719881 1.156823 4.168596 2.459199 1.419495 2.440449 6.384471 0.000000 2.459162 2.485880 1.027965 3.344671 5.664084 2.107418 2.162487 3.384958 3.793379 3.925602 4.598331 0.000000 4.461424 4.589512 3.866447 2.091940 3.519736 3.298449 3.494587 2.180333 1.102428 4.723846 2.712145 4.893243 0.000000 2.106775 6.144251 3.981754 2.732112 7.453535 2.704728 5.092622 5.028131 4.040605 1.095253 6.352310 4.395486 4.496991 0.000000 2.106812 6.144120 3.981706 2.731736 7.453065 2.704551 5.092575 5.027836 4.040213 1.095254 6.351891 4.395523 4.496414 1.807189 0.000000 1.991755 6.527210 4.265594 3.806939 8.495182 3.230926 5.639841 5.940712 5.172121 1.096820 7.347374 4.314594 5.811183 1.822784 1.822777 0.000000 2.7295874 0.6880085 0.5514767 -10.07865 -10.04442 -9.99129 -9.97954 -9.96814 -9.94994 -1.05652 -1.01491 -0.92872 -0.86629 -0.85626 -0.76559 -0.70519 -0.65081 -0.60790 -0.56995 -0.52991 -0.51735 -0.48409 -0.47286 -0.43434 -0.42914 -0.42028 -0.38704 -0.37958 -0.35459 -0.34568 -0.31543 -0.31511 -0.30336 -0.28433 -0.26492 -0.24786 -0.23487 -0.11441 -0.06213 -0.01277 -0.00223 0.01129 0.04523 0.07138 0.09150 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0.01308 0.88874 -0.00009 -0.48836 -0.14447 0.51801 -0.00023 0.10672 -0.48810 -0.00148 -0.09378 0.27909 0.00002 -0.16646 -0.11566 -0.00046 -0.45942 0.80443 0.43689 0.00078 -0.01103 0.10295 -0.00338 -0.58669 -1.07495 -0.76068 0.58312 -0.12075 0.03661 -0.26535 -0.11433 0.00006 1.36529 -0.02053 -1.28223 -1.72028 -0.60083 -0.13227 -0.16291 0.66167 -0.04382 -0.00789 -0.00326 -0.00713 -0.10949 -0.00999 0.00063 -0.00264 -0.00302 0.03941 0.02682 0.02377 -0.00584 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13230 0.85938 0.94898 0.87087 0.99169 1.17711 1.28062 0.15854 0.35260 0.46142 1.13243 0.85922 0.97416 0.83162 1.26132 1.12461 1.02885 0.37179 0.23713 0.35126 1.15925 0.83100 0.83584 0.74113 0.98379 0.98037 1.12952 0.12849 0.18090 0.45681 1.15967 0.83043 0.88037 0.72525 1.00648 1.02198 0.92930 0.05596 0.12532 0.33290 1.16037 0.82964 0.94880 0.74525 1.08256 0.81863 0.83602 0.14970 0.19968 0.21222 1.17444 0.81439 0.79376 0.18024 0.81383 0.89312 0.79911 -0.01993 0.16117 0.16635 1.17449 0.81394 0.79226 0.20061 0.81076 0.93077 0.77403 0.08731 0.10797 0.15391 1.17417 0.81416 0.74814 0.37862 0.88626 0.90838 0.88493 -0.05417 -0.16912 0.25964 1.17446 0.81403 0.77136 0.53073 0.86423 0.98122 0.72261 0.11647 0.16678 0.19125 1.17437 0.81426 0.75765 0.67657 0.82217 0.81763 0.99462 0.13482 0.10335 0.19825 1.17450 0.81366 0.78022 0.29049 0.95685 0.81421 0.80950 0.14723 0.23705 0.19354 0.47675 0.16072 0.50848 0.21664 0.51151 0.23604 0.51151 0.23604 0.51331 0.24784 7.7728 -1.2342 0.0001 7.8702 -71.1313 -64.1111 -61.8608 1.4501 0.0021 -0.0003 -5.4302 1.5900 3.8402 1.4501 0.0021 -0.0003 128.3611 -2.2564 -0.0034 10.4853 -1.4222 0.0006 -3.7196 2.4350 0.0026 -0.0032 -2003.5139 -495.9515 -64.9108 -99.1088 0.0207 73.5998 0.0425 -0.0386 0.0433 -423.6440 -321.8207 -94.2774 0.0217 -0.0206 0.9280 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:10,11,9,8,7,6,5,4,3,2,1/CRV:2.2,3.3,4.3,5.3,6.3,7.1,8.2,10.1/rA:16OO1NN2N1C3C3C3C3CC2HHHHH/rB:;;;;s1s3s4;s2s3;s7;s4s8;s1;s5s8;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 4.629153 0.000000 2.293365 2.339261 0.000000 2.367059 4.173150 2.391711 0.000000 6.750585 3.769260 4.903842 4.894549 0.000000 1.365679 3.606303 1.374377 1.335158 5.387536 0.000000 3.662357 1.256632 1.441715 2.920457 3.588185 2.482849 0.000000 4.124721 2.458450 2.417176 2.461311 2.626121 2.763013 1.475811 0.000000 3.589937 3.680895 2.713599 1.381097 3.552674 2.305948 2.489741 1.400627 0.000000 1.487836 5.986769 3.658969 2.759350 7.603686 2.431060 4.910384 5.042873 4.139854 0.000000 5.554469 2.954506 3.744585 3.757429 1.196387 4.192004 2.503163 1.429811 2.465575 6.432703 0.000000 2.459444 2.534454 1.026453 3.303303 5.696774 2.084820 2.110034 3.352069 3.739598 3.943326 4.586757 0.000000 4.458908 4.605521 3.806900 2.099256 3.542297 3.276968 3.487033 2.166261 1.094203 4.736399 2.702254 4.832394 0.000000 2.131329 6.248486 4.004551 2.732984 7.528975 2.729873 5.121131 5.067441 4.046295 1.101414 6.394461 4.413960 4.503760 0.000000 2.131331 6.248347 4.004509 2.732831 7.528770 2.729792 5.121103 5.067278 4.046108 1.101413 6.394227 4.413952 4.503508 1.800350 0.000000 2.051671 6.677996 4.344725 3.823120 8.606140 3.291003 5.702542 6.009832 5.196928 1.098169 7.422238 4.396461 5.830040 1.819709 1.819712 0.000000 2.7060019 0.6734750 0.5411486 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= 117 117 117 117 117 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2926 NPrTT= 15471 LenC2= 2743 LenP2D= 10010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.75D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -545.423567689812 -545.359744236117 0.063823453695 -545.393129124459 -0.033384888342 -545.250004570236 0.143124554223 -545.629058329060 -0.379053758824 -545.631680894684 -0.002622565624 -545.634839201022 -0.003158306338 -545.635356357424 -0.000517156402 -545.635362998250 -0.000006640826 -545.635370968367 -0.000007970117 -545.635372512378 -0.000001544011 -545.635370894658 0.000001617720 -545.635370025082 0.000000869577 -545.635371078880 -0.000001053798 -545.635371075816 0.000000003064 -545.635371091999 -0.000000016183 -545.635371094438 -0.000000002440 -545.635371094561 -0.000000000123 -545.635371094575 -0.000000000014 -545.635371094587 -0.000000000012 -545.635371095 20 5.436216517495e+02 -2.390211060030e+03 7.431983536909e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27382513. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.05805009e+00 -4.85554371e-01 3.98678390e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 -0.000595355 0.003309095 0.000005970 -0.055079952 0.060889821 -0.000033089 -0.001611937 -0.032797902 -0.000023694 0.013494058 0.012993921 -0.000001996 -0.086654446 -0.016139540 0.000014691 -0.017351827 0.002364601 -0.000025084 0.061105106 -0.032639684 0.000097118 -0.009663928 -0.001003465 -0.000031100 0.009253893 -0.006942582 0.000022981 0.007587797 0.005552388 0.000004293 0.075731346 0.013771477 -0.000021484 -0.002506725 -0.001876842 0.000000251 -0.000752065 0.006115045 -0.000007691 0.001020033 -0.003830720 -0.001977189 0.001016779 -0.003828805 0.001976411 0.005007224 -0.005936810 -0.000000386 0.086654446 0.023912207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -545.645966456094 -545.646723718585 -0.000757262491 -545.646598467437 0.000125251149 -545.646750745681 -0.000152278244 -545.646752195680 -0.000001449999 -545.646754059996 -0.000001864317 -545.646749249152 0.000004810845 -545.646749299657 -0.000000050506 -545.646749276804 0.000000022853 -545.646749332143 -0.000000055339 -545.646749338139 -0.000000005996 -545.646749338315 -0.000000000176 -545.646749338371 -0.000000000057 -545.646749338379 -0.000000000008 -545.646749338 14 5.432077225783e+02 -2.381389200142e+03 7.390085803700e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27382043. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.855118 -18.768395 -14.094082 -14.041779 -14.023620 -10.082019 -10.047064 -9.993056 -9.983514 -9.973927 -9.958343 -1.051429 -0.988185 -0.934261 -0.873657 -0.843082 -0.764934 -0.703820 -0.651618 -0.620744 -0.577096 -0.528568 -0.516759 -0.484314 -0.473000 -0.434505 -0.426399 -0.421682 -0.382416 -0.374457 -0.351487 -0.346738 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13233 0.85937 0.94918 0.87935 0.98087 1.17159 1.28250 0.16596 0.35878 0.46510 1.13254 0.85913 0.97840 0.85566 1.22457 1.11786 1.02819 0.37366 0.27039 0.36687 1.15919 0.83105 0.83488 0.72509 0.98729 0.99359 1.13515 0.10115 0.17841 0.44970 1.15966 0.83042 0.88140 0.72244 1.00365 1.03389 0.92483 0.05484 0.11725 0.32637 1.16047 0.82959 0.95627 0.77057 1.05303 0.81358 0.82711 0.15835 0.21503 0.22535 1.17440 0.81441 0.79220 0.16967 0.81469 0.89621 0.80816 -0.01995 0.16335 0.16384 1.17453 0.81401 0.78936 0.22724 0.81044 0.91534 0.76497 0.09696 0.10787 0.16572 1.17423 0.81418 0.74901 0.39655 0.88015 0.90463 0.86757 -0.06690 -0.16400 0.25952 1.17447 0.81404 0.77170 0.52914 0.86017 0.98194 0.72252 0.11372 0.17286 0.19582 1.17439 0.81428 0.75560 0.68168 0.82437 0.80666 0.99096 0.13828 0.10671 0.19972 1.17456 0.81374 0.78374 0.31529 0.94247 0.79960 0.79531 0.12970 0.23860 0.19947 0.47779 0.15522 0.51209 0.21197 0.50897 0.23784 0.50896 0.23784 0.51184 0.24567 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N C C C C C C H H H H H -0.245033 -0.207270 -0.395506 -0.054761 -0.009362 0.223013 0.133550 0.185068 -0.336380 -0.492651 -0.192468 0.366990 0.275939 0.253190 0.253193 0.242488 0.00000 3.17404031e+00 -5.76592562e-01 1.18975550e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0676 -1.4656 0.0003 8.1996 -71.1273 -64.9565 -62.1674 1.3683 0.0004 -0.0007 -5.0436 1.1273 3.9163 1.3683 0.0004 -0.0007 135.5739 -4.9335 -0.0044 13.0396 -4.4499 0.0071 -2.8183 1.9467 0.0002 -0.0020 -2024.5485 -508.3802 -65.5284 -107.4706 -0.0193 75.5505 0.0353 -0.0454 0.0364 -435.2297 -330.4927 -95.4676 0.0104 -0.0248 1.7500 0 -545.6467493 7.981E-9 1.668E-4 -3.7497975,0.8380921,2.9117054,1.0173177,0.0003341,-0.0005501 C01 [X(C6H5N3O2)] 3.1740403 -0.5765926 0.000119 @ -0.000226524 0.000040333 0.000001308 -0.000077611 -0.000141583 -0.000034623 -0.000179268 0.000315264 -0.000022422 0.000243480 0.000316749 -0.000001358 0.000280339 0.000042992 0.000010846 0.000224016 -0.000498198 -0.000010355 0.000066421 0.000254734 0.000088562 0.000240643 -0.000266211 -0.000019315 -0.000460396 0.000034762 0.000006588 0.000047064 -0.000021661 0.000000787 -0.000374248 0.000012123 -0.000022953 0.000072858 -0.000081625 0.000001730 0.000086188 0.000003857 0.000000880 0.000012862 0.000007671 -0.000008390 0.000013614 0.000007405 0.000008570 0.000030561 -0.000026610 0.000000147 146.0831 AuxInfo=1/0/N:10,11,9,8,7,6,5,4,3,2,1/CRV:2.2,3.3,4.3,5.3,6.3,7.1,8.2,10.1/rA:16OO1NN2N1C3C3C3C3CC2HHHHH/rB:;;;;s1s3s4;s2s3;s7;s4s8;s1;s5s8;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000248926 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H5N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.0831 0 1 AuxInfo=1/0/N:10,11,9,8,7,6,5,4,3,2,1/CRV:2.2,3.3,4.3,5.3,6.3,7.1,8.2,10.1/rA:16OO1NN2N1C3C3C3C3CC2HHHHH/rB:;;;;s1s3s4;s2s3;s7;s4s8;s1;s5s8;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-914.inp" -scrdir="/scratch/" chk=000248926-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 000248926 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000502 0.000167 0.005469 0.001339 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.301878e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 553.5261417913 120 284 120 39 39 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:10,11,9,8,7,6,5,4,3,2,1/CRV:2.2,3.3,4.3,5.3,6.3,7.1,8.2,10.1/rA:16OO1NN2N1C3C3C3C3CC2HHHHH/rB:;;;;s1s3s4;s2s3;s7;s4s8;s1;s5s8;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 4.629153 0.000000 2.293365 2.339262 0.000000 2.367059 4.173151 2.391711 0.000000 6.750585 3.769260 4.903842 4.894550 0.000000 1.365678 3.606304 1.374377 1.335159 5.387537 0.000000 3.662357 1.256633 1.441716 2.920457 3.588185 2.482849 0.000000 4.124722 2.458451 2.417177 2.461311 2.626121 2.763014 1.475811 0.000000 3.589938 3.680896 2.713599 1.381097 3.552673 2.305949 2.489741 1.400627 0.000000 1.487835 5.986768 3.658968 2.759350 7.603685 2.431059 4.910383 5.042873 4.139854 0.000000 5.554469 2.954506 3.744585 3.757429 1.196387 4.192005 2.503163 1.429811 2.465575 6.432703 0.000000 2.459444 2.534454 1.026453 3.303303 5.696774 2.084820 2.110033 3.352069 3.739598 3.943325 4.586757 0.000000 4.458907 4.605521 3.806901 2.099256 3.542297 3.276969 3.487033 2.166261 1.094203 4.736399 2.702254 4.832394 0.000000 2.131329 6.248486 4.004550 2.732984 7.528975 2.729873 5.121131 5.067441 4.046295 1.101414 6.394461 4.413960 4.503760 0.000000 2.131331 6.248347 4.004509 2.732831 7.528770 2.729792 5.121103 5.067279 4.046108 1.101413 6.394227 4.413952 4.503508 1.800350 0.000000 2.051670 6.677995 4.344724 3.823120 8.606140 3.291003 5.702541 6.009832 5.196928 1.098169 7.422238 4.396460 5.830040 1.819709 1.819712 0.000000 C6H5N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:10,11,9,8,7,6,5,4,3,2,1/CRV:2.2,3.3,4.3,5.3,6.3,7.1,8.2,10.1/rA:16OO1NN2N1C3C3C3C3CC2HHHHH/rB:;;;;s1s3s4;s2s3;s7;s4s8;s1;s5s8;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 2.7060017 0.6734750 0.5411486 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= 2926 NPrTT= 15471 LenC2= 2743 LenP2D= 10010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.75D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -545.433543658922 -545.361764650921 0.071779008001 -545.404822077421 -0.043057426500 -545.208124382773 0.196697694648 -545.639137424851 -0.431013042078 -545.642517178501 -0.003379753650 -545.646169710570 -0.003652532069 -545.646705969793 -0.000536259223 -545.646738382444 -0.000032412651 -545.646756344919 -0.000017962475 -545.646761473601 -0.000005128682 -545.646763280051 -0.000001806449 -545.646762958774 0.000000321276 -545.646762955358 0.000000003417 -545.646763005624 -0.000000050266 -545.646763024673 -0.000000019049 -545.646763037882 -0.000000013209 -545.646763038281 -0.000000000398 -545.646763038294 -0.000000000013 -545.646763038306 -0.000000000012 -545.646763038312 -0.000000000007 -545.646763038 21 5.432076241124e+02 -2.381388961978e+03 7.390084330356e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27382239. IVT= 63418 IEndB= 63418 NGot= 939524096 MDV= 913103249 LenX= 913103249 LenY= 913088408 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= 7260 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27371310. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.19D-15 1.96D-09 XBig12= 4.58D+02 1.72D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.19D-15 1.96D-09 XBig12= 2.58D+02 3.33D+00. 48 vectors produced by pass 2 Test12= 6.19D-15 1.96D-09 XBig12= 1.48D+00 1.86D-01. 48 vectors produced by pass 3 Test12= 6.19D-15 1.96D-09 XBig12= 6.74D-04 4.17D-03. 41 vectors produced by pass 4 Test12= 6.19D-15 1.96D-09 XBig12= 2.21D-07 6.89D-05. 11 vectors produced by pass 5 Test12= 6.19D-15 1.96D-09 XBig12= 3.29D-11 9.06D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.96D-09 XBig12= 4.47D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 246 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.798 0.257 86.441 0.006 -0.006 40.886 331.676 -14.065 187.600 0.016 -0.011 59.703 (Enter /mnt/data/applications/G09/g09/l716.exe) PT395.500S 2018-01-26T15:40:28.000+01:00 -18.85512 -18.76840 -14.09409 -14.04179 -14.02362 -10.08203 -10.04707 -9.99306 -9.98352 -9.97393 -9.95834 -1.05143 -0.98819 -0.93426 -0.87366 -0.84308 -0.76493 -0.70382 -0.65162 -0.62075 -0.57710 -0.52857 -0.51676 -0.48432 -0.47300 -0.43451 -0.42640 -0.42168 -0.38242 -0.37446 -0.35149 -0.34674 -0.31201 -0.31046 -0.30704 -0.28542 -0.26897 -0.24219 -0.23601 -0.11747 -0.07145 -0.02654 -0.00959 0.00095 0.04248 0.06892 0.08335 0.09199 0.10980 0.11452 0.14116 0.14618 0.15509 0.16318 0.18881 0.19689 0.21446 0.22647 0.23048 0.23882 0.25706 0.27326 0.28578 0.28679 0.30962 0.31242 0.33355 0.34839 0.35381 0.36747 0.37947 0.41145 0.42709 0.44087 0.46107 0.47324 0.50508 0.51389 0.51542 0.58356 0.59844 0.61626 0.63379 0.64514 0.67410 0.70839 0.73665 0.75709 0.76420 0.78770 0.79524 0.81233 0.84352 0.85897 0.88004 0.94751 0.98753 1.01778 1.02557 1.04798 1.05777 1.07463 1.12714 1.21861 1.33974 1.34585 1.42748 1.67562 1.68522 22.26175 22.35669 22.47712 22.51950 22.57300 22.65696 31.41127 31.47672 31.48815 41.47360 41.53358 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N C C C C C C H H H H H -0.245017 -0.207264 -0.395462 -0.054696 -0.009374 0.222893 0.133527 0.185115 -0.336432 -0.492677 -0.192440 0.366984 0.275947 0.253200 0.253203 0.242492 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N C C C C C C -0.245017 -0.207264 -0.028478 -0.054696 -0.009374 0.222893 0.133527 0.185115 -0.060484 0.256218 -0.192440 0.00000 3.19500122e+00 -4.46564227e-01 1.19626582e-04 1.54798367e+02 2.56666737e-01 8.64410528e+01 5.78993315e-03 -5.97232635e-03 4.08855035e+01 -5.2134 -4.7271 -0.0009 -0.0006 -0.0001 6.0145 77.0972 102.5441 125.1653 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 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 77.0850 102.5420 125.1595 128.1677 195.7021 208.0616 250.0169 364.9073 380.2132 415.0747 463.7534 521.1443 560.8375 633.6482 687.5865 700.2607 735.7874 737.1197 787.1530 899.6597 947.3214 992.2196 1087.7102 1117.8342 1145.9411 1222.9130 1256.5128 1289.6135 1337.7662 1418.6691 1450.4071 1460.5109 1464.4446 1535.1676 1536.9377 1654.5857 2183.4342 3018.4002 3128.6551 3162.9366 3163.8349 3504.0485 5.3132 1.8313 1.6941 8.6827 5.9587 4.0974 9.7386 6.6926 10.1141 2.9723 10.2357 9.4897 8.6236 5.7712 7.4192 12.1839 1.7429 6.9122 2.7235 8.2143 1.4643 4.7326 6.8486 1.2475 1.3946 6.5293 2.6476 2.9001 1.7722 1.2419 1.0498 1.6201 1.7737 4.2561 4.7596 8.2554 12.6222 1.0286 1.1057 1.1008 1.0992 1.0777 0.0186 0.0113 0.0156 0.0840 0.1345 0.1045 0.3587 0.5251 0.8615 0.3017 1.2970 1.5185 1.5981 1.3653 2.0666 3.5201 0.5559 2.2128 0.9943 3.9172 0.7743 2.7451 4.7740 0.9184 1.0790 5.7532 2.4628 2.8418 1.8686 1.4726 1.3012 2.0361 2.2412 5.9099 6.6242 13.3158 35.4541 5.5215 6.3767 6.4881 6.4829 7.7961 0.0020 0.4242 0.0390 1.3490 22.4862 3.4444 0.0908 5.8159 6.4606 7.9991 2.5684 2.7745 3.7214 11.3473 10.8019 5.1071 25.7891 17.1546 101.0034 26.9055 14.3238 76.7112 3.2512 0.0730 12.1491 4.6323 169.2381 68.0149 11.9626 41.0156 17.1171 24.0023 55.4270 716.4390 78.2615 433.7459 24.5869 33.4275 17.4647 20.6160 0.1564 64.9500 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.25 0.00 0.00 0.32 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 -0.11 0.00 0.00 -0.26 0.00 0.00 0.29 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 -0.35 0.23 0.05 0.23 -0.23 -0.05 0.23 0.00 0.00 0.56 0.00 0.00 -0.12 0.00 0.00 0.13 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.13 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 0.02 -0.20 -0.42 0.45 0.20 0.42 0.45 0.00 0.00 -0.31 0.00 0.00 -0.09 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.12 0.40 0.26 -0.17 -0.40 -0.26 -0.17 0.00 0.00 0.63 -0.03 0.07 0.00 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