Gaussian 09 GINC-KIMIK2067 CBGUSER 000281610 EM64L-G09RevD.01 25-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 118.07300000000001 0 1 AuxInfo=1/0/N:8,6,7,5,9,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,9.1/rA:16O1NNNC3C3C3C3C3HHHHHHH/rB:;;s3;s2;s5;s2;s6s7;s1s3s5;s2;s6;s7;s8;s3;s4;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10951.inp" -scrdir="/scratch/" chk=000281610.chk nprocshared=4 mem=3GB #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 000281610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 5 7 10 4 9 14 15 16 6 9 8 11 8 12 13 1.2167 1.4024 1.3854 1.0079 1.4169 1.4056 1.0197 1.0246 1.0246 1.4039 1.4814 1.4162 1.0708 1.4045 1.0756 1.0716 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 5 5 7 4 4 9 3 3 15 2 2 6 5 5 8 2 2 8 6 6 7 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 7 10 10 9 14 14 15 16 16 6 9 9 8 11 11 8 12 12 7 13 13 3 5 5 108.8949 123.5757 127.5294 118.1697 119.9132 121.9168 109.8746 109.8938 108.2225 107.7575 118.5605 133.682 107.4999 126.8074 125.6928 108.0305 123.0124 128.9571 107.8172 126.1377 126.0451 124.5894 121.7827 113.6278 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 7 7 10 10 5 5 10 10 9 9 14 14 4 4 14 14 2 2 9 9 2 2 6 6 5 5 11 11 2 2 12 12 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 7 7 7 7 4 4 4 4 9 9 9 9 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 6 9 6 9 8 12 8 12 15 16 15 16 1 5 1 5 8 11 8 11 1 3 1 3 7 13 7 13 6 13 6 13 0.0106 179.9668 -179.9439 0.0122 0.002 179.9924 179.9542 -0.0554 120.5073 -120.5176 -59.6744 59.3007 -0.1531 179.9046 -179.9675 0.0902 -0.0189 179.9805 -179.9657 0.0337 -0.3517 179.5924 179.5906 -0.4653 0.0201 -179.9916 -179.9793 0.009 -0.0137 179.998 179.9967 0.0083 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 82 100 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= 2346 NPrTT= 12145 LenC2= 2249 LenP2D= 8298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.86D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01009 0.01071 0.01358 0.01566 0.01615 0.01771 0.01822 0.01926 0.01957 0.01964 0.01987 0.03430 0.04866 0.12523 0.15821 0.15970 0.16028 0.16057 0.16083 0.16681 0.21230 0.22081 0.24181 0.24796 0.25424 0.25964 0.34669 0.36602 0.37081 0.37850 0.39233 0.40430 0.41763 0.43619 0.44112 0.44596 0.45108 0.45295 0.46833 0.47414 0.51580 0.86122 RFO step: Lambda=-1.12314504D-06. 1 2 0.00081853 0.00000080 0.00000474 0.00000469 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 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 2.41687 2.63845 2.61342 1.93146 2.68083 2.62896 1.92759 1.94622 1.94620 2.66829 2.78615 2.70682 2.06001 2.66229 2.05582 2.05721 1.92170 2.11573 2.24575 2.13847 2.01839 2.12632 1.92514 1.92505 1.92478 1.87193 2.04728 2.36397 1.87475 2.21044 2.19799 1.88060 2.12849 2.27409 1.87579 2.21288 2.19452 2.12463 2.12253 2.03603 0.00011 -3.14108 3.14073 -0.00047 0.00021 -3.14154 -3.14031 0.00112 1.06505 -1.06541 -2.07681 2.07592 0.00178 3.14102 -3.13954 -0.00029 -0.00039 -3.14139 3.14071 -0.00030 0.00037 -3.13888 -3.14069 0.00325 0.00051 -3.14138 3.14152 -0.00037 -0.00044 3.14144 3.14133 0.00003 0.00007 -0.00002 0.00007 -0.00006 0.00021 -0.00005 -0.00005 0.00021 0.00023 -0.00001 -0.00005 -0.00005 -0.00006 -0.00004 -0.00003 -0.00003 0.00001 -0.00006 0.00005 0.00002 0.00005 -0.00007 0.00024 0.00024 -0.00035 -0.00003 0.00003 0.00000 0.00004 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00012 0.00015 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00006 0.00006 -0.00006 0.00007 -0.00006 0.00005 -0.00006 0.00005 0.00002 0.00000 0.00002 0.00000 0.00005 -0.00006 0.00005 -0.00005 -0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00075 0.00030 -0.00008 0.00000 0.00004 0.00051 0.00006 0.00057 0.00055 -0.00009 0.00014 -0.00009 -0.00005 0.00001 -0.00003 -0.00003 -0.00012 -0.00035 0.00048 0.00005 -0.00002 -0.00004 0.00080 0.00079 -0.00127 0.00000 -0.00013 0.00014 0.00005 0.00001 -0.00006 0.00009 0.00032 -0.00041 -0.00001 -0.00003 0.00004 0.00011 0.00028 -0.00045 -0.00006 0.00006 -0.00012 0.00000 -0.00010 0.00001 -0.00003 0.00007 -0.00024 0.00024 0.00012 0.00061 -0.00020 0.00080 -0.00058 0.00042 0.00019 0.00007 0.00004 -0.00008 0.00090 -0.00009 0.00106 0.00007 -0.00025 -0.00011 -0.00013 0.00002 0.00022 0.00007 0.00010 -0.00005 0.00053 -0.00024 0.00019 -0.00010 0.00037 -0.00043 -0.00021 0.00006 0.00009 0.00003 -0.00027 -0.00003 -0.00008 -0.00007 -0.00003 -0.00004 0.00011 0.00005 -0.00016 -0.00005 -0.00006 0.00011 -0.00052 -0.00040 -0.00208 -0.00007 0.00024 -0.00017 0.00007 -0.00004 -0.00003 -0.00010 -0.00020 0.00030 0.00000 -0.00001 0.00001 -0.00025 -0.00051 0.00076 0.00012 -0.00002 0.00024 0.00010 -0.00058 -0.00010 -0.00071 -0.00023 -0.00155 0.00169 -0.00179 0.00145 -0.00086 0.00009 -0.00060 0.00035 0.00038 -0.00011 0.00055 0.00006 -0.00020 -0.00116 -0.00039 -0.00134 -0.00073 -0.00030 -0.00025 0.00018 0.00080 0.00038 0.00026 -0.00016 -0.00022 0.00006 0.00011 -0.00010 0.00041 0.00008 -0.00015 0.00062 0.00064 -0.00006 -0.00012 -0.00012 -0.00013 -0.00006 -0.00006 -0.00007 -0.00002 -0.00031 0.00032 0.00000 -0.00007 0.00007 0.00029 0.00040 -0.00334 -0.00008 0.00010 -0.00003 0.00011 -0.00002 -0.00009 -0.00001 0.00012 -0.00011 -0.00001 -0.00004 0.00005 -0.00012 -0.00021 0.00033 0.00006 0.00004 0.00012 0.00010 -0.00068 -0.00009 -0.00074 -0.00015 -0.00180 0.00194 -0.00168 0.00206 -0.00105 0.00090 -0.00118 0.00077 0.00057 -0.00004 0.00059 -0.00002 0.00070 -0.00125 0.00068 -0.00127 -0.00098 -0.00041 -0.00038 0.00020 0.00102 0.00045 0.00036 -0.00021 2.41665 2.63851 2.61353 1.93136 2.68124 2.62905 1.92744 1.94684 1.94684 2.66824 2.78603 2.70671 2.05988 2.66223 2.05577 2.05714 1.92169 2.11543 2.24607 2.13848 2.01832 2.12639 1.92543 1.92545 1.92145 1.87186 2.04739 2.36394 1.87486 2.21042 2.19790 1.88059 2.12861 2.27398 1.87578 2.21284 2.19457 2.12450 2.12232 2.03636 0.00017 -3.14104 3.14084 -0.00037 -0.00047 3.14155 -3.14105 0.00097 1.06326 -1.06347 -2.07848 2.07798 0.00072 -3.14127 -3.14072 0.00047 0.00019 -3.14143 3.14130 -0.00032 0.00107 -3.14013 -3.14001 0.00198 -0.00047 3.14140 3.14115 -0.00016 0.00057 -3.14130 -3.14150 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000352 0.000084 0.003348 0.000818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.525617e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 5 7 10 4 9 14 15 16 6 9 8 11 8 12 13 1.279 1.3962 1.383 1.0221 1.4186 1.3912 1.02 1.0299 1.0299 1.412 1.4744 1.4324 1.0901 1.4088 1.0879 1.0886 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 5 5 7 4 4 9 3 3 15 2 2 6 5 5 8 2 2 8 6 6 7 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 7 10 10 9 14 14 15 16 16 6 9 9 8 11 11 8 12 12 7 13 13 3 5 5 110.1055 121.2225 128.672 122.5255 115.6454 121.8291 110.3026 110.297 110.282 107.2539 117.3006 135.4455 107.4153 126.6491 125.9356 107.7507 121.9535 130.2958 107.4746 126.7887 125.7366 121.7321 121.6119 116.6559 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 7 7 10 10 5 5 10 10 9 9 14 14 4 4 14 14 2 2 9 9 2 2 6 6 5 5 11 11 2 2 12 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 5 5 5 5 7 7 7 7 4 4 4 4 9 9 9 9 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 6 9 6 9 8 12 8 12 15 16 15 16 1 5 1 5 8 11 8 11 1 3 1 3 7 13 7 13 6 13 6 0.0065 -179.9709 179.9504 -0.0269 0.012 180.0029 -179.9266 0.0643 61.023 -61.0436 -118.9922 118.9412 0.1017 -180.033 -179.8822 -0.0169 -0.0221 -179.9883 179.9493 -0.0169 0.0209 -179.8445 -179.9483 0.1863 0.0294 180.0124 179.9959 -0.0211 -0.0255 -180.0087 -180.0153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:8,6,7,5,9,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,9.1/rA:16O1NNNC3C3C3C3C3HHHHHHH/rB:;;s3;s2;s5;s2;s6s7;s1s3s5;s2;s6;s7;s8;s3;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 2.799620 0.000000 2.323333 3.704071 0.000000 2.776309 4.895268 1.416942 0.000000 2.360789 1.402366 2.416481 3.729938 0.000000 3.709424 2.266840 3.026667 4.443544 1.403922 0.000000 4.158517 1.385394 4.678012 5.994435 2.268094 2.279336 0.000000 4.589413 2.257530 4.378191 5.786481 2.274267 1.416182 1.404493 0.000000 1.216678 2.479401 1.405641 2.421583 1.481362 2.652954 3.656682 3.742287 0.000000 2.564111 1.007909 4.082639 5.077467 2.132112 3.231209 2.153234 3.237649 2.707593 0.000000 4.259285 3.305398 2.943670 4.302637 2.217913 1.070845 3.312770 2.218527 3.076051 4.235946 0.000000 4.945600 2.167974 5.710425 6.992549 3.294060 3.330721 1.075647 2.242618 4.608492 2.587452 4.336029 0.000000 5.648889 3.292399 5.249471 6.666403 3.310878 2.223507 2.211857 1.071645 4.754573 4.243474 2.672936 2.711540 0.000000 3.229876 3.982976 1.019746 2.118664 2.585653 2.679689 4.696885 4.095481 2.128696 4.566608 2.261264 5.768395 4.819665 0.000000 3.476376 5.501038 2.011125 1.024593 4.305999 4.893226 6.545359 6.253427 3.094432 5.717824 4.639829 7.553846 7.081335 2.453537 0.000000 3.477845 5.503220 2.011342 1.024579 4.305408 4.889215 6.546075 6.251091 3.094674 5.722083 4.632515 7.555608 7.077922 2.451853 1.660151 0.000000 4.4059537 1.0097548 0.8252161 -9.93322 -9.93124 -9.89916 -9.89420 -0.96920 -0.90205 -0.89731 -0.74312 -0.71337 -0.66748 -0.56292 -0.54217 -0.52404 -0.52057 -0.46386 -0.46270 -0.40939 -0.39434 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-0.09530 0.25217 -0.01384 0.10016 -0.97055 0.71961 -0.05488 -0.02751 -0.00701 -0.02901 -0.00758 -0.08371 0.46159 -0.10575 0.49516 0.08131 -0.03959 0.00554 0.00204 0.00199 0.00463 -0.00189 -0.00422 0.00947 0.00662 -0.00043 0.00007 -0.00009 0.00008 0.00185 -0.00032 0.00067 0.00022 0.00048 0.00034 -0.00099 0.00259 -0.00550 0.01641 0.00407 0.01251 0.02272 -0.01542 -0.00728 0.02726 -0.06543 0.15186 -0.02377 0.02863 -0.04866 0.00761 -0.00258 0.00055 -0.06301 0.04151 -0.09245 0.03139 -0.02469 0.05500 0.09407 0.01969 0.60273 -0.73558 -0.20550 -0.19937 -0.29120 -1.50144 -0.28676 0.46139 -0.52610 -0.30569 -0.13965 -0.08974 -0.12604 -0.07073 0.09056 0.27895 -0.07492 0.13458 -0.13673 -0.05870 0.19449 -0.02901 -0.18272 -0.07322 -0.08574 -0.03116 0.19687 -0.01127 -0.24415 0.02768 0.22317 -0.71271 0.44640 0.00834 -0.34305 -0.89945 0.41912 -0.06025 -0.35510 -0.06459 -0.18470 0.07849 -0.01929 0.32200 -0.32223 0.17306 -0.25615 1.56692 -1.16184 0.20863 0.49323 -0.14882 0.24971 -0.08971 -0.00070 -0.08538 0.00277 -0.03628 0.05285 -0.12401 -0.02235 -0.00790 -0.02520 -0.02561 0.00687 -0.08167 0.03099 0.01746 -0.00966 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13243 0.85925 0.97182 0.83270 1.29754 1.07902 1.03668 0.42046 0.22721 0.37215 1.15917 0.83110 0.83530 0.72559 0.98495 1.01648 1.11442 0.11262 0.17213 0.43823 1.15915 0.83124 0.82332 0.70488 0.87484 0.97670 1.23919 0.09182 0.20387 0.52673 1.15947 0.83095 0.85770 0.78509 0.80716 1.24413 0.96855 0.12207 0.53705 0.15927 1.17432 0.81416 0.75700 0.35718 0.87660 0.84712 0.87363 -0.06839 -0.08512 0.23882 1.17431 0.81422 0.75061 0.49778 0.90546 0.93200 0.81179 0.04325 0.14810 0.27277 1.17436 0.81432 0.76016 0.43993 0.85090 0.91688 0.83083 0.09094 0.09708 0.25218 1.17434 0.81425 0.75325 0.48159 0.92071 0.90685 0.81185 0.08611 0.06336 0.27017 1.17447 0.81406 0.79420 0.17347 0.90603 0.86080 0.75691 0.08942 0.06066 0.15335 0.49017 0.17526 0.52355 0.24237 0.51751 0.22222 0.52058 0.22535 0.49921 0.20135 0.50541 0.20998 0.50542 0.21012 -0.7134 3.6677 -0.0255 3.7365 -44.1032 -46.3257 -54.6156 16.0428 -0.0403 0.0647 4.2450 2.0225 -6.2674 16.0428 -0.0403 0.0647 7.2715 -0.2455 -0.3450 -8.6632 30.2722 -0.3257 11.8709 -3.7728 -0.1603 0.0558 -1117.3153 -298.2425 -60.0185 120.8468 -0.8357 21.8086 0.2341 -0.4352 0.0035 -237.7233 -226.0334 -69.0990 0.3524 -0.1548 3.2819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:8,6,7,5,9,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,9.1/rA:16O1NNNC3C3C3C3C3HHHHHHH/rB:;;s3;s2;s5;s2;s6s7;s1s3s5;s2;s6;s7;s8;s3;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 2.789248 0.000000 2.332964 3.697540 0.000000 2.828692 4.912765 1.418634 0.000000 2.405462 1.396209 2.439171 3.774337 0.000000 3.775435 2.261113 3.114932 4.533346 1.412000 0.000000 4.157259 1.382962 4.715902 6.043630 2.278043 2.290951 0.000000 4.633950 2.255079 4.466051 5.878596 2.292629 1.432389 1.408824 0.000000 1.278952 2.451832 1.391188 2.463783 1.474367 2.671034 3.646565 3.758340 0.000000 2.473041 1.022086 4.015423 5.033263 2.115069 3.230753 2.173416 3.253697 2.638541 0.000000 4.357612 3.318110 3.068306 4.418876 2.240461 1.090111 3.344107 2.252299 3.117408 4.249396 0.000000 4.913272 2.165312 5.741898 7.031245 3.307357 3.359616 1.087895 2.269523 4.590407 2.600382 4.387424 0.000000 5.715013 3.305441 5.374158 6.792644 3.348005 2.259318 2.227426 1.088628 4.794072 4.276232 2.724113 2.748755 0.000000 3.254098 4.013936 1.020039 2.074989 2.629558 2.805701 4.786982 4.235226 2.114871 4.544077 2.421916 5.863422 5.001697 0.000000 2.835665 5.127882 2.021658 1.029893 4.116749 4.991051 6.319820 6.273927 2.753475 5.130086 4.968505 7.258603 7.220388 2.748944 0.000000 2.834694 5.126558 2.021587 1.029887 4.116422 4.991529 6.318813 6.273920 2.753520 5.128344 4.969965 7.257197 7.220672 2.748628 1.690176 0.000000 4.4488459 0.9928533 0.8154756 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= 103 103 103 103 103 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 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= 2346 NPrTT= 12145 LenC2= 2248 LenP2D= 8294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.98D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 102 102 102 102 102 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -433.433380137981 -433.332603363289 0.100776774692 -433.576998821193 -0.244395457904 -433.608780150901 -0.031781329708 -433.626399598106 -0.017619447205 -433.630147305214 -0.003747707108 -433.630359200180 -0.000211894966 -433.630368555093 -0.000009354913 -433.630370125033 -0.000001569941 -433.630363883610 0.000006241423 -433.630363826112 0.000000057498 -433.630364014057 -0.000000187944 -433.630364029381 -0.000000015324 -433.630364040017 -0.000000010637 -433.630364040697 -0.000000000680 -433.630364040733 -0.000000000036 -433.630364040742 -0.000000000009 -433.630364041 17 4.319748683786e+02 -1.863278931893e+03 5.726265644588e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15897377. IVT= 52278 IEndB= 52278 NGot= 402653184 MDV= 387692377 LenX= 387692377 LenY= 387681120 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.80670689e-01 1.44299255e+00 -1.00496633e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 0.022388829 -0.067265034 0.000229873 -0.003028802 0.019193048 0.000059106 0.004308276 -0.009944994 0.000149502 0.001322761 0.014713939 -0.000114481 0.002304356 -0.004360516 0.000020886 0.001784291 -0.008623942 -0.000096722 0.002929032 0.003426955 -0.000003876 -0.003101767 -0.006815162 0.000000657 -0.023979518 0.063889437 -0.000307858 0.005371709 -0.010272982 0.000001854 0.005581602 0.012434732 0.000062702 -0.006150572 -0.006753315 -0.000028846 -0.010309458 0.007120996 0.000008362 -0.005695749 0.001712324 -0.000063355 0.003152903 -0.004277461 -0.008438398 0.003122105 -0.004178025 0.008520595 0.067265034 0.015390525 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -433.647926002705 -433.648160437261 -0.000234434556 -433.648157963650 0.000002473611 -433.648162298867 -0.000004335216 -433.648162641403 -0.000000342536 -433.648170826323 -0.000008184920 -433.648170829393 -0.000000003070 -433.648170903481 -0.000000074088 -433.648170928934 -0.000000025453 -433.648170937468 -0.000000008534 -433.648170937685 -0.000000000216 -433.648170937685 0.000000000000 -433.648170937688 -0.000000000003 -433.648170938 13 4.316500538634e+02 -1.858646403170e+03 5.703752962708e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15897026. IVT= 52278 IEndB= 52278 NGot= 402653184 MDV= 387692377 LenX= 387692377 LenY= 387681120 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= 5460 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 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 -18.736180 -14.052303 -14.050829 -14.021158 -10.007038 -9.941998 -9.938822 -9.908631 -9.902900 -0.956424 -0.906854 -0.889636 -0.744458 -0.713914 -0.674276 -0.574570 -0.543100 -0.531626 -0.514321 -0.463353 -0.463045 -0.415992 -0.397155 -0.385601 -0.371877 -0.355770 -0.343005 -0.336920 -0.232060 -0.223225 -0.217987 -0.212405 -0.201553 -0.060412 0.010126 0.044818 0.058118 0.062868 0.076066 0.110016 0.123399 0.130042 0.142888 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-0.05660 0.39008 -0.12100 0.13802 -0.28845 -0.01880 0.00726 0.12732 0.03945 -0.01652 -0.00806 -0.03047 -0.03303 0.01264 -0.06915 0.04257 0.03333 0.00698 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13252 0.85921 0.97019 0.86277 1.27163 1.05123 1.05243 0.43880 0.26299 0.40631 1.15918 0.83109 0.83556 0.72854 0.98830 1.01284 1.11142 0.10427 0.18211 0.43494 1.15915 0.83123 0.82461 0.69953 0.88087 0.98886 1.22133 0.11054 0.16928 0.49464 1.15941 0.83106 0.85050 0.76862 0.82805 1.22715 0.97647 0.16731 0.50167 0.19294 1.17430 0.81421 0.75581 0.34209 0.88142 0.84222 0.87913 -0.08448 -0.09820 0.23854 1.17434 0.81424 0.74957 0.51857 0.89138 0.92911 0.80591 0.03669 0.16104 0.26784 1.17438 0.81433 0.76089 0.44432 0.83399 0.93014 0.82634 0.07756 0.10381 0.24874 1.17437 0.81428 0.75291 0.49175 0.91821 0.89457 0.80940 0.10024 0.04352 0.27080 1.17452 0.81406 0.79055 0.21219 0.90455 0.84615 0.74872 0.13546 0.05689 0.17776 0.48207 0.17599 0.51412 0.25146 0.51204 0.23151 0.51264 0.23972 0.49409 0.17823 0.49726 0.19745 0.49726 0.19743 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N C C C C C H H H H H H H -0.308094 -0.388259 -0.380039 -0.503204 0.254971 -0.348706 -0.214495 -0.270057 0.139158 0.341948 0.234415 0.256453 0.247638 0.327675 0.305290 0.305306 0.00000 -5.47935380e-01 2.87710250e-01 7.69544479e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3927 0.7313 0.0020 1.5730 -47.4273 -49.9199 -54.6673 2.8945 -0.0009 -0.0076 3.2442 0.7516 -3.9958 2.8945 -0.0009 -0.0076 -11.7965 -20.5075 -0.1679 -26.2187 -24.5233 -0.0970 11.4572 -10.2020 -0.0476 -0.0413 -1209.0342 -304.8103 -60.2052 -96.6643 -0.4684 -24.2485 -0.1171 -0.2376 -0.1510 -313.7674 -228.8023 -73.2164 -0.2641 -0.1243 -7.4885 0 -433.6481709 4.541E-9 1.372E-4 2.412,0.5587917,-2.9707917,2.1520144,-0.0006827,-0.0056778 C01 [X(C5H7N3O1)] -0.5479354 0.2877102 0.0007695 @ -0.000013672 -0.000081621 -0.000109938 0.000002612 -0.000053789 -0.000025360 -0.000118296 0.000062123 -0.000083995 -0.000316364 0.000466379 0.000002543 0.000077080 -0.000135026 -0.000060140 -0.000030531 -0.000002983 -0.000055696 -0.000098144 0.000055018 -0.000040176 0.000019068 0.000008161 0.000065596 -0.000067495 0.000288705 0.000296375 0.000034907 0.000073676 0.000021282 -0.000025337 -0.000055372 -0.000003888 0.000019741 0.000016896 -0.000003667 0.000030796 -0.000010979 0.000009663 -0.000035680 -0.000072899 -0.000017237 0.000257065 -0.000271743 -0.000003849 0.000264249 -0.000286547 0.000008486 118.07300000000001 AuxInfo=1/0/N:8,6,7,5,9,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,9.1/rA:16O1NNNC3C3C3C3C3HHHHHHH/rB:;;s3;s2;s5;s2;s6s7;s1s3s5;s2;s6;s7;s8;s3;s4;s4;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000281610 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H7N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 118.07300000000001 0 1 AuxInfo=1/0/N:8,6,7,5,9,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,9.1/rA:16O1NNNC3C3C3C3C3HHHHHHH/rB:;;s3;s2;s5;s2;s6s7;s1s3s5;s2;s6;s7;s8;s3;s4;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11550.inp" -scrdir="/scratch/" chk=000281610-Freq.chk nprocshared=4 mem=3GB #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 000281610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000464 0.000141 0.005879 0.001832 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.830227e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 422.9729015517 104 244 104 33 33 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 0 118.07300000000001 AuxInfo=1/0/N:8,6,7,5,9,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,9.1/rA:16O1NNNC3C3C3C3C3HHHHHHH/rB:;;s3;s2;s5;s2;s6s7;s1s3s5;s2;s6;s7;s8;s3;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 2.789249 0.000000 2.332964 3.697540 0.000000 2.828692 4.912766 1.418634 0.000000 2.405462 1.396210 2.439170 3.774337 0.000000 3.775434 2.261113 3.114931 4.533346 1.411999 0.000000 4.157259 1.382962 4.715902 6.043631 2.278043 2.290951 0.000000 4.633950 2.255078 4.466050 5.878596 2.292629 1.432389 1.408823 0.000000 1.278952 2.451832 1.391188 2.463783 1.474367 2.671033 3.646564 3.758339 0.000000 2.473042 1.022087 4.015423 5.033264 2.115070 3.230753 2.173416 3.253696 2.638541 0.000000 4.357611 3.318109 3.068305 4.418876 2.240460 1.090111 3.344107 2.252298 3.117408 4.249395 0.000000 4.913273 2.165312 5.741898 7.031246 3.307358 3.359616 1.087896 2.269523 4.590407 2.600382 4.387424 0.000000 5.715013 3.305441 5.374158 6.792644 3.348006 2.259319 2.227426 1.088629 4.794071 4.276233 2.724113 2.748755 0.000000 3.254097 4.013936 1.020039 2.074989 2.629557 2.805701 4.786983 4.235226 2.114871 4.544078 2.421916 5.863423 5.001697 0.000000 2.835665 5.127883 2.021659 1.029893 4.116749 4.991051 6.319821 6.273927 2.753476 5.130087 4.968505 7.258604 7.220389 2.748943 0.000000 2.834694 5.126558 2.021587 1.029887 4.116421 4.991529 6.318813 6.273919 2.753520 5.128345 4.969965 7.257198 7.220672 2.748628 1.690176 0.000000 C5H7N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:8,6,7,5,9,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,9.1/rA:16O1NNNC3C3C3C3C3HHHHHHH/rB:;;s3;s2;s5;s2;s6s7;s1s3s5;s2;s6;s7;s8;s3;s4;s4;/rC:;;;;;;;;;;;;;;;; 4.4488467 0.9928534 0.8154757 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= 2346 NPrTT= 12145 LenC2= 2248 LenP2D= 8294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.98D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 102 102 102 102 102 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -433.462154466737 -433.340302354486 0.121852112251 -433.589524065483 -0.249221710997 -433.619589451915 -0.030065386432 -433.643406286323 -0.023816834408 -433.647919853635 -0.004513567312 -433.648180859437 -0.000261005802 -433.648193470816 -0.000012611378 -433.648196314022 -0.000002843207 -433.648168034696 0.000028279326 -433.648167907048 0.000000127648 -433.648168150459 -0.000000243411 -433.648168158135 -0.000000007676 -433.648168175314 -0.000000017179 -433.648168176003 -0.000000000688 -433.648168176055 -0.000000000052 -433.648168176065 -0.000000000010 -433.648168176 17 4.316500480372e+02 -1.858646423463e+03 5.703753056976e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15897198. IVT= 52450 IEndB= 52450 NGot= 402653184 MDV= 387692205 LenX= 387692205 LenY= 387680948 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= 5460 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= 402652916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15889879. 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= 5460 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= 4.59D-15 1.96D-09 XBig12= 2.48D+02 1.36D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.59D-15 1.96D-09 XBig12= 6.07D+01 1.81D+00. 48 vectors produced by pass 2 Test12= 4.59D-15 1.96D-09 XBig12= 3.11D-01 9.79D-02. 48 vectors produced by pass 3 Test12= 4.59D-15 1.96D-09 XBig12= 1.74D-04 1.97D-03. 32 vectors produced by pass 4 Test12= 4.59D-15 1.96D-09 XBig12= 3.77D-08 2.24D-05. 6 vectors produced by pass 5 Test12= 4.59D-15 1.96D-09 XBig12= 3.56D-12 2.72D-07. 2 vectors produced by pass 6 Test12= 4.59D-15 1.96D-09 XBig12= 3.81D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 232 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.983 -2.368 78.466 0.010 0.012 36.927 206.992 -10.248 175.212 0.025 0.029 53.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT285.600S 2018-04-25T18:26:37.000+02:00 -18.73617 -14.05230 -14.05083 -14.02116 -10.00704 -9.94200 -9.93883 -9.90863 -9.90290 -0.95642 -0.90685 -0.88964 -0.74446 -0.71392 -0.67428 -0.57457 -0.54310 -0.53163 -0.51432 -0.46335 -0.46305 -0.41599 -0.39716 -0.38560 -0.37188 -0.35577 -0.34300 -0.33692 -0.23206 -0.22322 -0.21799 -0.21240 -0.20155 -0.06041 0.01012 0.04482 0.05812 0.06287 0.07606 0.11001 0.12340 0.13003 0.14289 0.14621 0.17297 0.18157 0.20801 0.23525 0.26570 0.26927 0.27695 0.30647 0.31078 0.33077 0.34020 0.34652 0.36917 0.38622 0.39222 0.39907 0.40663 0.43192 0.43898 0.46497 0.48362 0.49725 0.51271 0.52200 0.52355 0.59470 0.60624 0.61798 0.63070 0.64342 0.71742 0.74094 0.78605 0.80852 0.84794 0.86525 0.88280 0.89337 0.93130 0.94335 0.97193 1.00758 1.03178 1.12264 1.13642 1.19045 1.27552 1.35562 1.40949 1.45381 1.69175 22.29162 22.45372 22.55952 22.62828 22.71932 31.39599 31.46005 31.48718 41.55667 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N C C C C C H H H H H H H -0.308092 -0.388271 -0.380029 -0.503191 0.255000 -0.348710 -0.214508 -0.270067 0.139131 0.341938 0.234423 0.256450 0.247646 0.327689 0.305288 0.305304 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N N C C C C C -0.308092 -0.046333 -0.052340 0.107401 0.255000 -0.114287 0.041942 -0.022421 0.139131 0.00000 5.27911717e-01 -3.23004341e-01 7.90990449e-04 1.17983229e+02 -2.36776415e+00 7.84656094e+01 9.53483314e-03 1.20267062e-02 3.69274628e+01 -18.1755 -5.6945 0.0008 0.0009 0.0009 3.8613 59.7752 109.6244 136.7171 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 59.7679 109.6190 136.7016 145.4150 223.4792 280.2590 383.9505 481.7829 523.7909 603.8662 616.3566 707.2308 731.4766 741.0930 767.1685 817.4145 826.6505 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