Gaussian 09 GINC-KIMIK2035 CBGUSER 000289981 EM64L-G09RevD.01 12-Apr-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 160.08979999999997 0 1 AuxInfo=1/0/N:10,12,11,8,9,7,4,5,3,6,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:16O1O1NN2N2NC3C3C3C3C3C3HHHH/rB:;;;s3;s1s2;s3s4;s3;s6s8;s7;s4s9;s5s10;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16185.inp" -scrdir="/scratch/" chk=000289981.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 000289981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 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 R17 1 2 3 3 3 4 4 5 6 7 8 8 9 10 10 11 12 6 6 5 7 8 7 11 12 9 10 9 13 11 12 14 15 16 1.2192 1.2164 1.3761 1.4751 1.3757 1.3821 1.3207 1.3547 1.4681 1.3857 1.3877 1.1056 1.4493 1.4395 1.0749 1.1059 1.0845 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 5 5 7 7 3 1 1 2 3 3 4 3 3 9 6 6 8 7 7 12 4 4 9 5 5 10 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 8 8 11 12 2 9 9 4 10 10 9 13 13 8 11 11 12 14 14 9 15 15 10 16 16 110.9644 127.3196 121.716 118.5151 105.4086 125.7803 116.9369 117.2828 119.6029 104.7608 135.6363 116.3357 120.1551 123.5092 119.7907 119.2353 120.974 106.5661 127.0522 126.3817 122.8563 118.4334 118.7103 112.3 121.7316 125.9682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 7 8 5 5 8 8 5 5 7 7 11 11 7 7 3 3 1 1 2 2 3 3 4 4 3 3 13 13 6 6 8 8 7 7 14 14 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 7 7 7 7 8 8 8 8 7 7 11 11 12 12 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 4 10 4 10 9 13 9 13 3 10 9 15 10 16 8 11 8 11 12 14 12 14 6 11 6 11 4 15 4 15 5 16 5 16 0.0701 -179.9413 179.9827 0.0053 -0.0067 -179.984 -179.9864 -0.0025 0.0011 179.985 0.0229 179.9916 -0.034 -179.9643 -0.1204 -179.995 0.0116 -179.9874 -179.9945 0.0066 -0.0744 179.9872 179.9538 0.0153 179.9901 -0.011 0.0067 -179.9944 -179.9721 -0.042 0.029 179.959 0.1269 179.9951 -179.9341 -0.066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 89 100 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= 3240 NPrTT= 17284 LenC2= 3032 LenP2D= 11130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.58D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00792 0.01325 0.01514 0.01587 0.01701 0.01762 0.01831 0.01918 0.02013 0.02144 0.02150 0.02287 0.09734 0.14055 0.15519 0.16000 0.16078 0.20047 0.23228 0.23617 0.24039 0.24817 0.25001 0.25135 0.27462 0.29252 0.32781 0.33043 0.33844 0.35610 0.36454 0.37504 0.38281 0.44692 0.45192 0.47342 0.48770 0.49513 0.51213 0.58401 0.73229 0.96244 RFO step: Lambda=-2.91108876D-06. 1 2 3 0.00165742 0.00000377 0.00000000 0.00000409 0.00000242 0.00000242 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.44305 2.43926 2.62811 2.74874 2.57971 2.59026 2.53858 2.59957 2.77666 2.65219 2.63624 2.06319 2.72339 2.69345 2.05111 2.06592 2.05743 1.96505 2.19641 2.12172 2.05456 1.79504 2.17540 2.05947 2.04831 2.11243 1.82962 2.34113 2.03323 2.08228 2.16768 2.07050 2.10112 2.11157 1.84554 2.20446 2.23319 2.13286 2.06230 2.08803 1.98952 2.06163 2.23202 -0.00184 3.14019 -3.14107 -0.00027 0.00011 3.14091 3.14106 -0.00031 -0.00006 -3.14143 -0.00021 -3.14073 0.00027 3.14144 0.00339 -3.14092 0.00001 -3.14153 3.14155 0.00001 0.00221 -3.14099 -3.14033 -0.00035 -3.14143 0.00011 -0.00007 3.14147 3.14131 0.00015 -0.00022 -3.14139 -0.00369 3.14094 3.13955 0.00100 0.00039 0.00041 0.00018 -0.00015 -0.00052 0.00024 -0.00016 -0.00020 0.00032 0.00023 -0.00002 -0.00033 0.00022 0.00013 0.00024 -0.00025 0.00015 -0.00006 -0.00003 0.00009 -0.00003 0.00016 0.00001 -0.00002 0.00001 -0.00009 -0.00001 0.00009 0.00020 -0.00015 -0.00005 0.00005 0.00016 -0.00022 0.00001 0.00002 -0.00004 0.00003 0.00012 -0.00015 -0.00010 0.00008 0.00002 0.00009 0.00008 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00017 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00003 -0.00007 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00019 0.00004 0.00010 -0.00005 0.00025 0.00017 -0.00011 0.00012 -0.00017 -0.00010 0.00013 -0.00003 0.00138 0.00028 -0.00014 -0.00022 -0.00020 -0.00003 0.00017 -0.00019 0.00011 0.00004 0.00000 -0.00003 0.00010 0.00008 0.00028 -0.00011 -0.00018 -0.00004 -0.00013 0.00017 -0.00002 -0.00035 0.00038 -0.00029 0.00007 0.00022 0.00002 0.00027 -0.00028 -0.00021 0.00023 -0.00002 -0.00001 -0.00002 0.00003 0.00022 0.00016 -0.00006 0.00003 -0.00001 0.00008 0.00008 0.00004 0.00002 -0.00002 0.00002 -0.00011 -0.00003 0.00002 -0.00040 -0.00009 0.00090 0.00090 -0.00092 -0.00092 -0.00026 -0.00007 -0.00015 0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00043 0.00009 0.00024 -0.00010 0.00013 0.00026 0.00049 -0.00060 -0.00072 0.00059 -0.00035 -0.00024 -0.00125 0.00008 0.00017 -0.00057 0.00080 0.00033 0.00033 -0.00042 0.00023 -0.00026 -0.00002 0.00028 -0.00011 0.00038 -0.00042 0.00011 0.00031 -0.00026 0.00021 0.00006 0.00069 -0.00008 -0.00061 0.00063 0.00050 -0.00112 0.00011 -0.00030 0.00020 0.00053 0.00030 -0.00083 -0.00041 0.00039 0.00003 0.00401 0.00311 -0.00111 0.00064 -0.00026 0.00150 0.00104 0.00064 0.00007 -0.00033 0.00049 -0.00188 -0.00054 0.00027 -0.00743 -0.00134 -0.00096 -0.00116 0.00102 0.00082 -0.00489 -0.00138 -0.00280 0.00072 -0.00031 -0.00012 0.00011 0.00031 0.00057 -0.00026 0.00037 -0.00046 0.00811 0.00130 0.00452 -0.00229 0.00037 0.00042 0.00038 -0.00048 -0.00089 0.00048 -0.00022 -0.00028 0.00014 0.00036 0.00003 -0.00079 0.00060 0.00030 0.00051 -0.00060 0.00034 -0.00022 -0.00002 0.00024 -0.00001 0.00045 -0.00014 0.00000 0.00013 -0.00031 0.00008 0.00023 0.00067 -0.00044 -0.00023 0.00033 0.00057 -0.00090 0.00011 -0.00003 -0.00008 0.00031 0.00053 -0.00085 -0.00043 0.00037 0.00005 0.00423 0.00327 -0.00118 0.00067 -0.00027 0.00158 0.00112 0.00068 0.00008 -0.00035 0.00051 -0.00198 -0.00058 0.00029 -0.00783 -0.00143 -0.00006 -0.00026 0.00010 -0.00010 -0.00515 -0.00145 -0.00294 0.00076 -0.00035 -0.00015 0.00011 0.00031 0.00062 -0.00027 0.00041 -0.00047 0.00854 0.00139 0.00476 -0.00239 2.44342 2.43968 2.62849 2.74826 2.57881 2.59074 2.53835 2.59929 2.77680 2.65255 2.63626 2.06240 2.72399 2.69375 2.05162 2.06532 2.05777 1.96482 2.19640 2.12197 2.05454 1.79549 2.17527 2.05947 2.04845 2.11212 1.82970 2.34136 2.03390 2.08184 2.16745 2.07083 2.10169 2.11066 1.84565 2.20443 2.23311 2.13318 2.06283 2.08718 1.98910 2.06201 2.23207 0.00239 -3.13972 3.14094 0.00040 -0.00016 -3.14070 -3.14100 0.00037 0.00003 3.14140 0.00029 3.14047 -0.00031 -3.14145 -0.00444 3.14084 -0.00005 3.14140 -3.14153 -0.00008 -0.00294 3.14074 3.13991 0.00041 3.14141 -0.00004 0.00004 -3.14140 -3.14126 -0.00012 0.00019 3.14133 0.00485 -3.14085 -3.13887 -0.00139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000523 0.000143 0.007573 0.001657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.195183e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 5 6 7 8 8 9 10 10 11 12 6 6 5 7 8 7 11 12 9 10 9 13 11 12 14 15 16 1.2928 1.2908 1.3907 1.4546 1.3651 1.3707 1.3434 1.3756 1.4693 1.4035 1.395 1.0918 1.4412 1.4253 1.0854 1.0932 1.0887 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002 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 5 5 7 7 3 1 1 2 3 3 4 3 3 9 6 6 8 7 7 12 4 4 9 5 5 10 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 8 8 11 12 2 9 9 4 10 10 9 13 13 8 11 11 12 14 14 9 15 15 10 16 16 112.5889 125.8453 121.5658 117.7174 102.8483 124.6413 117.9991 117.3596 121.0333 104.8296 134.1371 116.4956 119.3057 124.1987 118.6307 120.3855 120.9838 105.7414 126.3063 127.9522 122.2041 118.1609 119.635 113.9914 118.123 127.8854 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 7 8 5 5 8 8 5 5 7 7 11 11 7 7 3 3 1 1 2 2 3 3 4 4 3 3 13 13 6 6 8 8 7 7 14 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 5 7 7 7 7 8 8 8 8 7 7 11 11 12 12 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 4 10 4 10 9 13 9 13 3 10 9 15 10 16 8 11 8 11 12 14 12 14 6 11 6 11 4 15 4 15 5 16 5 -0.1055 -180.0805 180.0301 -0.0155 0.0064 -180.0393 -180.0303 -0.0178 -0.0032 180.0093 -0.0122 180.0494 0.0154 -180.0089 0.1942 180.0385 0.0007 180.0038 -180.0023 0.0008 0.1268 180.0344 180.0722 -0.0202 180.0093 0.0062 -0.0039 -180.007 -180.016 0.0086 -0.0128 180.0118 -0.2112 -180.0372 -180.1168 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:10,12,11,8,9,7,4,5,3,6,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:16O1O1NN2N2NC3C3C3C3C3C3HHHH/rB:;;;s3;s1s2;s3s4;s3;s6s8;s7;s4s9;s5s10;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 2.167965 0.000000 4.083124 4.643771 0.000000 4.722443 4.060304 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83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13260 0.85893 0.98195 0.91396 1.34702 0.95176 1.05104 0.41443 0.18098 0.35331 1.13260 0.85892 0.98330 0.91318 1.20654 1.09777 1.04418 0.32572 0.26327 0.34958 1.15933 0.83085 0.84748 0.69951 0.98245 0.97867 1.08346 0.08425 0.14078 0.39420 1.15973 0.83033 0.89122 0.73129 0.95148 1.14366 0.84021 -0.13790 0.26158 0.27456 1.16000 0.83009 0.90827 0.81690 0.82526 1.09245 0.92224 -0.04739 0.22873 0.29380 1.15947 0.83053 0.90121 0.54975 1.02407 0.97466 0.99328 0.18051 0.02395 0.29033 1.17445 0.81416 0.78056 0.27541 0.93769 0.76063 0.85357 -0.10025 0.07060 0.21244 1.17439 0.81406 0.76809 0.50853 0.83248 0.99964 0.74993 0.06683 0.11942 0.15922 1.17428 0.81415 0.76368 0.33445 0.79792 0.93549 0.87770 -0.05458 -0.16584 0.24824 1.17428 0.81424 0.74883 0.54277 0.90973 0.93062 0.81518 0.09780 0.09274 0.25066 1.17439 0.81410 0.76926 0.52287 0.91066 0.93435 0.74795 0.13720 0.17791 0.19342 1.17444 0.81422 0.78118 0.47633 0.92954 0.88347 0.77180 0.08828 0.10253 0.22971 0.49166 0.18457 0.51120 0.20343 0.50173 0.20739 0.51146 0.21453 -3.5116 0.1286 0.0005 3.5140 -72.0712 -73.9560 -67.7880 0.4462 0.0034 0.0034 -0.7994 -2.6843 3.4837 0.4462 0.0034 0.0034 -103.7591 -1.3218 -0.0087 5.9748 10.9648 0.0177 10.3945 -1.4648 -0.0011 -0.0110 -1974.3689 -568.3187 -65.5263 4.0403 0.2197 -7.3495 0.0372 0.2083 0.0249 -442.4465 -347.8248 -103.4909 0.0438 0.0781 -3.9146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:10,12,11,8,9,7,4,5,3,6,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:16O1O1NN2N2NC3C3C3C3C3C3HHHH/rB:;;;s3;s1s2;s3s4;s3;s6s8;s7;s4s9;s5s10;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 2.287938 0.000000 4.109009 4.706696 0.000000 4.805931 4.136552 2.459745 0.000000 5.091332 6.015253 1.390737 3.648262 0.000000 1.292805 1.290798 3.693387 3.767218 4.913510 0.000000 4.979144 4.923865 1.454571 1.370705 2.367277 4.217731 0.000000 2.745963 3.616551 1.365122 2.875852 2.453824 2.463627 2.461349 0.000000 2.369358 2.359748 2.347104 2.438249 3.673596 1.469343 2.748939 1.395038 0.000000 6.244221 6.326498 2.265066 2.554974 2.349113 5.580935 1.403476 3.569664 4.113765 0.000000 3.681848 2.793199 2.745993 1.343357 4.123681 2.525487 2.322994 2.468404 1.441156 3.696257 0.000000 6.233922 6.812923 2.162722 3.616914 1.375632 5.851255 2.255364 3.495967 4.464310 1.425314 4.491231 0.000000 2.481272 4.019209 2.124763 3.967148 2.719589 2.740168 3.447175 1.091795 2.202340 4.385682 3.484125 3.996683 0.000000 7.196488 7.047612 3.324289 3.002653 3.390767 6.431244 2.225259 4.585944 4.966040 1.085401 4.297776 2.261080 5.449051 0.000000 4.025265 2.475994 3.838912 2.094276 5.216581 2.743360 3.312794 3.449010 2.197774 4.625425 1.093238 5.534736 4.385964 5.082051 0.000000 7.182730 7.880500 3.193121 4.662246 2.118886 6.884407 3.317915 4.478220 5.524868 2.263354 5.577890 1.088747 4.838462 2.761425 6.615269 0.000000 2.5884461 0.6197341 0.5000182 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= 127 127 127 127 127 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 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= 3240 NPrTT= 17284 LenC2= 3030 LenP2D= 11101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.53D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -599.335559278015 -599.423810505724 -0.088251227708 -599.561407154207 -0.137596648483 -599.080051868125 0.481355286081 -599.562134038239 -0.482082170114 -599.604396005933 -0.042261967694 -599.613194102766 -0.008798096832 -599.615701080308 -0.002506977543 -599.615763925934 -0.000062845626 -599.615770018065 -0.000006092131 -599.615770917628 -0.000000899563 -599.615768923563 0.000001994065 -599.615768817808 0.000000105754 -599.615768953259 -0.000000135451 -599.615769003055 -0.000000049796 -599.615769027845 -0.000000024789 -599.615769028958 -0.000000001113 -599.615769028998 -0.000000000040 -599.615769029023 -0.000000000025 -599.615769029021 0.000000000002 -599.615769029 20 5.976532286062e+02 -2.707244413004e+03 8.565327266305e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38158540e+00 5.05773024e-02 1.83962968e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 0.027511335 -0.096416565 0.000011725 0.062048465 0.079274063 -0.000012721 -0.000801753 0.012017636 0.000027180 -0.025405533 0.002365118 -0.000010219 0.005490585 -0.025501757 -0.000195375 -0.073484997 0.009736931 -0.000010446 0.023309137 -0.003060784 0.000060609 -0.005119856 -0.008544224 0.000040474 -0.014022549 0.012392916 -0.000031947 -0.010961757 -0.008008813 -0.000189391 0.021727417 -0.002401252 0.000095914 0.004137460 0.023477985 0.000287954 -0.004463567 0.008182374 -0.000007380 -0.004008807 0.007165268 -0.000014871 -0.005323353 -0.005540052 -0.000040631 -0.000632227 -0.005138845 -0.000010876 0.096416565 0.024846091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -599.631256234746 -599.631360417280 -0.000104182534 -599.631338270647 0.000022146633 -599.631378039469 -0.000039768822 -599.631380002142 -0.000001962673 -599.631381211603 -0.000001209461 -599.631381356800 -0.000000145196 -599.631381385963 -0.000000029163 -599.631381386128 -0.000000000165 -599.631381386214 -0.000000000087 -599.631381386216 -0.000000000001 -599.631381386225 -0.000000000010 -599.631381386 12 5.971756241254e+02 -2.695871634736e+03 8.512104554178e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820672 -18.819357 -14.234338 -14.141011 -14.064910 -14.054768 -10.019631 -10.014475 -10.008240 -9.991984 -9.968451 -9.941008 -1.130562 -1.023692 -0.975334 -0.918107 -0.849349 -0.790026 -0.749434 -0.677854 -0.648262 -0.603870 -0.580443 -0.540787 -0.510543 -0.493765 -0.493245 -0.464026 -0.462310 -0.452391 -0.431448 -0.414803 -0.398799 -0.369275 -0.340795 -0.296165 -0.286999 -0.278047 -0.276947 -0.259264 -0.249564 -0.240910 -0.159335 -0.122938 -0.074925 -0.019150 0.023155 0.035167 0.074514 0.083905 0.096216 0.099801 0.116413 0.121675 0.136769 0.140261 0.152826 0.184013 0.205467 0.211117 0.221303 0.249009 0.261818 0.268764 0.282137 0.284368 0.292950 0.309783 0.315938 0.324313 0.329655 0.341486 0.347452 0.364697 0.387081 0.392210 0.406443 0.429257 0.461233 0.493400 0.495435 0.510953 0.518401 0.518498 0.542095 0.551804 0.572355 0.577491 0.599347 0.638863 0.653577 0.660445 0.667354 0.705514 0.721084 0.764973 0.775759 0.798618 0.824571 0.853417 0.867900 0.893208 0.954364 0.966031 0.989169 0.997769 1.098821 1.195538 1.204215 1.234784 1.338826 1.358994 1.419654 1.459358 1.523587 1.716465 22.267947 22.346445 22.469856 22.536875 22.607106 22.643974 31.321867 31.376669 31.457822 31.485267 41.429137 41.529185 29.116818 29.116873 22.046830 22.043708 22.048569 22.045754 15.953831 15.955594 15.954297 15.954617 15.955368 15.954614 2.490628 1.913939 2.810615 1.913144 1.905123 2.016378 1.875238 2.043087 1.797741 1.655570 1.964763 1.599044 2.135249 1.612459 1.714645 1.931309 1.366837 2.121153 1.464825 1.518649 1.468606 1.399746 1.279260 1.990045 2.450707 2.334941 1.527390 2.581902 2.033195 1.524751 2.423846 1.838054 2.083595 1.713764 2.733255 2.096840 2.429767 2.543682 1.766341 1.601267 1.719408 1.857106 1.347936 2.287268 1.788644 2.330349 1.867281 1.277285 1.989967 1.523568 1.985997 1.313176 1.685297 1.346950 1.944925 2.133164 1.815369 1.401863 2.105983 1.825957 1.509980 2.337982 1.423551 2.504349 2.490098 2.650373 2.298379 2.038264 2.797340 2.771429 2.596520 2.136106 2.135386 2.693409 2.498643 2.051234 2.211391 2.131965 2.098630 2.630128 2.037042 2.513271 2.290044 2.428898 2.492534 2.591308 2.644335 2.533033 2.684250 2.707889 2.838898 2.781441 2.765935 2.700159 2.720909 3.182694 2.813833 2.953613 3.741700 3.565015 4.060600 3.869335 4.856117 5.347206 57.406272 57.410245 57.401555 57.401380 57.391405 57.389941 80.066684 80.094583 80.050089 80.067180 105.851698 105.839210 5.971756241254D+02 PT542.100S 2018-04-12T21:34:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N N C C C C C C H H H H -0.185992 -0.175063 -0.200960 0.053860 -0.030356 0.072234 0.220740 -0.192565 0.274516 -0.376846 -0.382100 -0.251495 0.323774 0.285366 0.290879 0.274007 0.00000 -14.05477 -10.01963 -10.01447 -10.00824 -9.99198 -9.96845 -9.94101 -1.13056 -1.02369 -0.97533 -0.91811 -0.84935 -0.79003 -0.74943 -0.67785 -0.64826 -0.60387 -0.58044 -0.54079 -0.51054 -0.49376 -0.49324 -0.46403 -0.46231 -0.45239 -0.43145 -0.41480 -0.39880 -0.36928 -0.34080 -0.29617 -0.28700 -0.27805 -0.27695 -0.25926 -0.24956 -0.24091 -0.15933 -0.12294 -0.07493 -0.01915 0.02315 0.03517 0.07451 0.08390 0.09622 0.09980 0.11641 0.12167 0.13677 0.14026 0.15283 0.18401 0.20547 0.21112 0.22130 0.24901 0.26182 0.26876 0.28214 0.28437 0.29295 0.30978 0.31594 0.32431 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1S|2S|15 H 1S|2S|16 H 1S|2S 1.13277 0.85881 0.99187 0.93708 1.33906 0.89785 1.04576 0.43568 0.19644 0.37096 1.13278 0.85880 0.99309 0.93666 1.17549 1.06911 1.03624 0.34207 0.28580 0.36705 1.15933 0.83083 0.84928 0.69501 0.98975 0.98303 1.07595 0.08977 0.12916 0.39184 1.15977 0.83028 0.89413 0.74186 0.94721 1.13689 0.83754 -0.12186 0.25696 0.27562 1.16012 0.82998 0.91568 0.84076 0.81465 1.06310 0.92900 -0.03497 0.22180 0.30180 1.15965 0.83048 0.89401 0.64157 0.99486 0.94876 0.97086 0.16770 0.03073 0.31048 1.17442 0.81417 0.78103 0.27201 0.93871 0.77029 0.85009 -0.10045 0.07304 0.21076 1.17438 0.81404 0.77081 0.50120 0.83727 1.00465 0.74616 0.07025 0.12483 0.15560 1.17430 0.81417 0.76417 0.33025 0.79143 0.93658 0.87641 -0.08600 -0.16757 0.24350 1.17429 0.81425 0.74884 0.54239 0.90245 0.92957 0.81521 0.09740 0.08518 0.24986 1.17439 0.81410 0.77044 0.51612 0.90409 0.93700 0.74686 0.14488 0.17355 0.19594 1.17446 0.81421 0.78252 0.47557 0.92365 0.88836 0.76516 0.08603 0.09946 0.23133 0.49701 0.17134 0.50608 0.21223 0.50582 0.19507 0.51042 0.21718 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N N C C C C C C H H H H -0.206279 -0.197103 -0.193939 0.041591 -0.041910 0.050898 0.215934 -0.199202 0.322756 -0.359470 -0.377377 -0.240755 0.331657 0.281686 0.299112 0.272401 0.00000 -1.53485864e+00 1.08698065e-01 8.01085245e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9012 0.2763 0.0020 3.9110 -73.7517 -73.8078 -68.0549 0.8758 -0.0024 -0.0071 -1.8802 -1.9364 3.8166 0.8758 -0.0024 -0.0071 -108.7384 0.0238 -0.0131 4.9978 11.7046 0.0407 9.5064 -1.2819 -0.0027 0.0168 -2019.2606 -579.3852 -65.8510 9.2948 0.1072 -2.4941 -0.0563 0.1775 -0.0329 -444.6727 -352.7010 -105.6507 -0.0996 0.0643 -3.0777 0 -599.6313814 3.658E-9 2.307E-4 -1.3978916,-1.4396289,2.8375206,0.6511124,-0.0018021,-0.0053038 C01 [X(C6H4N4O2)] -1.5348586 0.1086981 0.0008011 @ 0.000088676 -0.000382840 0.000000703 0.000264383 0.000300781 -0.000000689 0.000702821 0.000004696 -0.000068877 0.000359721 0.000074917 -0.000007678 -0.000262508 0.000171631 0.000340758 -0.000044994 -0.000041892 0.000006029 -0.000010733 -0.000255320 -0.000147193 -0.000492965 0.000054805 -0.000037784 0.000089780 -0.000193821 0.000018717 0.000034818 -0.000091510 0.000302716 -0.000341505 0.000477298 -0.000024389 0.000130879 -0.000294663 -0.000425440 -0.000134347 0.000303229 0.000002156 -0.000164797 0.000177551 0.000038757 -0.000066168 -0.000278566 0.000012315 -0.000153061 -0.000026296 -0.000010099 160.08979999999997 AuxInfo=1/0/N:10,12,11,8,9,7,4,5,3,6,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:16O1O1NN2N2NC3C3C3C3C3C3HHHH/rB:;;;s3;s1s2;s3s4;s3;s6s8;s7;s4s9;s5s10;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000289981 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H4N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08979999999997 0 1 AuxInfo=1/0/N:10,12,11,8,9,7,4,5,3,6,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:16O1O1NN2N2NC3C3C3C3C3C3HHHH/rB:;;;s3;s1s2;s3s4;s3;s6s8;s7;s4s9;s5s10;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16616.inp" -scrdir="/scratch/" chk=000289981-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 000289981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 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| 0.000699 0.000230 0.003466 0.001266 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.349941e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 647.8541634170 128 304 128 42 42 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 0 160.08979999999997 AuxInfo=1/0/N:10,12,11,8,9,7,4,5,3,6,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:16O1O1NN2N2NC3C3C3C3C3C3HHHH/rB:;;;s3;s1s2;s3s4;s3;s6s8;s7;s4s9;s5s10;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 2.287939 0.000000 4.109009 4.706696 0.000000 4.805931 4.136552 2.459745 0.000000 5.091333 6.015254 1.390737 3.648263 0.000000 1.292805 1.290799 3.693387 3.767218 4.913511 0.000000 4.979145 4.923864 1.454571 1.370705 2.367278 4.217731 0.000000 2.745964 3.616551 1.365121 2.875852 2.453824 2.463627 2.461349 0.000000 2.369357 2.359748 2.347105 2.438250 3.673597 1.469343 2.748939 1.395038 0.000000 6.244221 6.326497 2.265065 2.554975 2.349112 5.580934 1.403476 3.569663 4.113766 0.000000 3.681849 2.793199 2.745993 1.343357 4.123681 2.525488 2.322994 2.468404 1.441156 3.696257 0.000000 6.233922 6.812923 2.162722 3.616914 1.375632 5.851255 2.255364 3.495967 4.464310 1.425314 4.491231 0.000000 2.481272 4.019209 2.124764 3.967149 2.719590 2.740167 3.447175 1.091796 2.202340 4.385682 3.484126 3.996683 0.000000 7.196488 7.047612 3.324289 3.002653 3.390767 6.431244 2.225259 4.585943 4.966040 1.085401 4.297776 2.261081 5.449052 0.000000 4.025265 2.475994 3.838912 2.094276 5.216582 2.743360 3.312794 3.449010 2.197774 4.625425 1.093238 5.534736 4.385965 5.082051 0.000000 7.182730 7.880500 3.193121 4.662246 2.118885 6.884406 3.317915 4.478219 5.524868 2.263353 5.577890 1.088747 4.838462 2.761425 6.615269 0.000000 C6H4N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:10,12,11,8,9,7,4,5,3,6,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:16O1O1NN2N2NC3C3C3C3C3C3HHHH/rB:;;;s3;s1s2;s3s4;s3;s6s8;s7;s4s9;s5s10;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 2.5884455 0.6197341 0.5000182 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= 3240 NPrTT= 17284 LenC2= 3030 LenP2D= 11101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.53D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -599.329042759490 -599.417294888188 -0.088252128698 -599.553733817691 -0.136438929503 -598.562341069407 0.991392748284 -599.498819961701 -0.936478892294 -599.627091894215 -0.128271932514 -599.630993543422 -0.003901649207 -599.631355794372 -0.000362250950 -599.631385154181 -0.000029359809 -599.631394142798 -0.000008988617 -599.631384143426 0.000009999372 -599.631382873029 0.000001270397 -599.631384280590 -0.000001407562 -599.631384298967 -0.000000018377 -599.631384367358 -0.000000068391 -599.631384372884 -0.000000005526 -599.631384373189 -0.000000000305 -599.631384373246 -0.000000000057 -599.631384373251 -0.000000000005 -599.631384373 19 5.971756053577e+02 -2.695871572928e+03 8.512104197803e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 939524096 MDV= 905369723 LenX= 905369723 LenY= 905352898 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= 8256 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163174. 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= 8256 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= 7.08D-15 1.96D-09 XBig12= 7.78D+02 1.55D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.08D-15 1.96D-09 XBig12= 4.64D+02 6.07D+00. 48 vectors produced by pass 2 Test12= 7.08D-15 1.96D-09 XBig12= 1.13D+00 1.68D-01. 48 vectors produced by pass 3 Test12= 7.08D-15 1.96D-09 XBig12= 1.96D-03 5.59D-03. 47 vectors produced by pass 4 Test12= 7.08D-15 1.96D-09 XBig12= 8.68D-07 1.23D-04. 14 vectors produced by pass 5 Test12= 7.08D-15 1.96D-09 XBig12= 1.27D-10 1.66D-06. 2 vectors produced by pass 6 Test12= 7.08D-15 1.96D-09 XBig12= 2.69D-14 3.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 255 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.097 8.147 102.284 -0.003 -0.008 37.713 434.361 51.724 301.054 -0.003 0.005 55.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT456.700S 2018-04-12T21:36:54.000+02:00 -18.82067 -18.81936 -14.23434 -14.14101 -14.06491 -14.05477 -10.01963 -10.01448 -10.00824 -9.99199 -9.96845 -9.94101 -1.13056 -1.02369 -0.97533 -0.91811 -0.84935 -0.79003 -0.74943 -0.67785 -0.64826 -0.60387 -0.58044 -0.54079 -0.51054 -0.49376 -0.49324 -0.46403 -0.46231 -0.45239 -0.43145 -0.41480 -0.39880 -0.36928 -0.34079 -0.29617 -0.28700 -0.27805 -0.27695 -0.25926 -0.24956 -0.24091 -0.15933 -0.12294 -0.07493 -0.01915 0.02315 0.03517 0.07451 0.08390 0.09622 0.09980 0.11641 0.12167 0.13677 0.14026 0.15282 0.18401 0.20547 0.21111 0.22130 0.24901 0.26182 0.26876 0.28214 0.28437 0.29295 0.30978 0.31593 0.32431 0.32965 0.34149 0.34745 0.36470 0.38708 0.39221 0.40644 0.42926 0.46123 0.49340 0.49543 0.51095 0.51840 0.51850 0.54209 0.55180 0.57235 0.57749 0.59935 0.63886 0.65357 0.66045 0.66735 0.70552 0.72108 0.76497 0.77576 0.79862 0.82457 0.85341 0.86790 0.89321 0.95436 0.96603 0.98917 0.99777 1.09882 1.19554 1.20421 1.23478 1.33882 1.35899 1.41965 1.45936 1.52359 1.71647 22.26795 22.34644 22.46986 22.53687 22.60711 22.64397 31.32187 31.37667 31.45782 31.48527 41.42914 41.52918 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 N C C C C C C H H H H -0.206277 -0.197102 -0.193951 0.041599 -0.041910 0.050897 0.215939 -0.199197 0.322759 -0.359474 -0.377385 -0.240756 0.331655 0.281685 0.299115 0.272402 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N N C C C C C C -0.206277 -0.197102 -0.193951 0.041599 -0.041910 0.050897 0.215939 0.132458 0.322759 -0.077788 -0.078270 0.031646 0.00000 -1.53426675e+00 1.16887033e-01 5.10091844e-04 1.81096907e+02 8.14690044e+00 1.02284008e+02 -3.16386576e-03 -7.91443625e-03 3.77126400e+01 -7.2199 -5.7092 -0.0006 -0.0006 -0.0003 3.1202 58.9108 105.0951 188.9416 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 58.8698 105.0933 188.9413 237.9301 283.5764 344.7599 400.1583 420.8768 526.1256 555.3142 586.9811 615.7126 643.0434 692.1999 730.2202 746.5778 805.8716 808.9733 856.1350 895.9550 922.0928 929.2871 934.9307 1031.7835 1036.5053 1134.5297 1156.5421 1177.5029 1231.8219 1277.7446 1285.1793 1359.4067 1374.1432 1384.4943 1435.2587 1487.8935 1539.1047 1607.8094 3177.4873 3202.7622 3230.7396 3266.6696 12.8829 6.1841 8.9495 4.2748 7.9110 11.1261 7.4815 4.0571 6.3411 4.2822 8.2169 4.4329 9.4496 9.0215 12.5149 3.2956 4.6412 1.4778 6.1127 1.3902 7.0755 1.3984 1.4161 2.4992 1.6088 4.4917 3.3045 2.5204 6.5402 2.0351 2.0350 3.8091 3.2039 3.8686 5.7877 8.6087 6.2362 8.3820 1.0928 1.0958 1.0958 1.1030 0.0263 0.0402 0.1882 0.1426 0.3748 0.7792 0.7058 0.4234 1.0342 0.7780 1.6680 0.9901 2.3022 2.5468 3.9318 1.0823 1.7759 0.5698 2.6398 0.6575 3.5445 0.7115 0.7293 1.5676 1.0183 3.4063 2.6042 2.0590 5.8471 1.9576 1.9803 4.1474 3.5645 4.3690 7.0246 11.2287 8.7038 12.7664 6.5007 6.6228 6.7386 6.9347 0.0048 0.4791 2.2522 0.0226 14.9031 0.1919 6.3228 2.3259 9.3754 4.4777 0.0119 1.5600 14.5517 14.6815 18.5934 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