Gaussian 09 GINC-KIMIK2071 CBGUSER 000275501 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 104.0696 0 1 AuxInfo=1/0/N:5,7,6,8,3,4,2,1/CRV:4.3,5.2,6.2,7.2/rA:14NN2N2N2CCCC3HHHHHH/rB:s1;;s2s3;;s1s5;s5;s1s3s7;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13067.inp" -scrdir="/scratch/" chk=000275501.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 000275501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 14 14 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 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 (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 1 1 1 2 3 3 5 5 5 5 6 6 7 7 7 2 6 8 4 4 8 6 7 9 10 11 12 8 13 14 1.3616 1.4767 1.425 1.3085 1.366 1.3538 1.5583 1.5607 1.104 1.104 1.111 1.1109 1.4818 1.109 1.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 6 1 4 2 6 6 6 7 7 9 1 1 1 5 5 11 5 5 5 8 8 13 1 1 3 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 6 8 8 4 8 3 7 9 10 9 10 10 5 11 12 11 12 12 8 13 14 13 14 14 3 7 7 137.6796 108.0671 114.2532 106.2349 105.9559 113.1918 109.1687 110.2932 110.3003 110.221 110.2308 106.6057 102.2052 110.8228 110.8178 112.571 112.5806 107.8276 104.2426 111.6689 111.6819 111.4809 111.4793 106.4072 106.5503 110.1304 143.3193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 6 8 2 2 2 8 8 8 2 2 6 6 1 8 4 4 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 5 5 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 2 2 6 6 6 6 6 6 8 8 8 8 4 4 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 4 4 5 11 12 5 11 12 3 7 3 7 3 2 1 7 1 11 12 1 11 12 1 11 12 8 13 14 8 13 14 8 13 14 1 3 1 3 1 3 179.8883 0.0175 -179.8948 59.9456 -59.7263 -0.0295 -120.1892 120.139 -0.0151 179.9449 -179.9197 0.0403 -0.0141 0.0045 0.0066 -179.9305 0.0087 118.9412 -118.9224 -121.2357 -2.3033 119.8332 121.2698 -119.7977 2.3387 0.0128 -120.4769 120.5074 121.3011 0.8115 -118.2042 -121.2906 118.2198 -0.7959 -0.0308 179.905 120.5848 -59.4794 -120.6611 59.2746 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 92 100 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 14 14 14 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= 1830 NPrTT= 9502 LenC2= 1798 LenP2D= 7028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 3.91D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00949 0.01109 0.01304 0.02096 0.03083 0.03275 0.05064 0.05085 0.05606 0.05758 0.07453 0.07493 0.08189 0.08319 0.09387 0.11060 0.20366 0.23386 0.23970 0.26443 0.27960 0.31014 0.32503 0.32627 0.32718 0.32835 0.33236 0.33245 0.34222 0.34423 0.43791 0.45092 0.49951 0.56181 0.62557 RFO step: Lambda=-2.26563295D-06. 1 2 0.00074374 0.00000032 0.00000036 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 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 D37 D38 D39 D40 2.62982 2.77952 2.58755 2.57562 2.69722 2.55751 2.97961 2.98826 2.08210 2.08213 2.08374 2.08377 2.83651 2.08473 2.08464 2.33114 1.92918 2.02286 1.81852 1.83253 1.93949 1.88393 1.92345 1.92326 1.92881 1.92863 1.87618 1.77877 1.92385 1.92367 1.97025 1.97046 1.89466 1.79967 1.95477 1.95460 1.94109 1.94134 1.87360 1.90505 1.93954 2.43859 -3.14154 0.00037 -3.14012 1.04709 -1.04399 0.00114 -2.09483 2.09728 -0.00017 3.14152 -3.14151 0.00018 -0.00043 0.00034 -0.00009 3.14135 -0.00194 2.06116 -2.06492 -2.10983 -0.04673 2.11037 2.10562 -2.11446 0.04264 0.00206 -2.08644 2.09076 2.10660 0.01811 -2.08788 -2.10214 2.09255 -0.01344 -0.00141 3.14033 2.09649 -1.04495 -2.09924 1.04250 -0.00001 0.00014 -0.00023 -0.00044 0.00026 0.00022 -0.00014 0.00016 0.00001 0.00001 -0.00004 -0.00004 -0.00016 -0.00006 -0.00006 0.00023 -0.00046 0.00023 0.00056 -0.00019 -0.00023 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00002 -0.00011 0.00006 0.00006 0.00000 0.00000 0.00000 0.00015 -0.00002 -0.00003 -0.00007 -0.00007 0.00004 0.00032 -0.00019 -0.00014 -0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00003 0.00003 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00009 -0.00003 -0.00037 0.00020 0.00003 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00006 0.00001 0.00001 -0.00002 -0.00013 0.00015 0.00033 0.00028 -0.00051 -0.00003 0.00002 0.00003 -0.00005 -0.00005 0.00007 -0.00007 0.00001 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00005 -0.00007 -0.00005 -0.00004 -0.00006 -0.00004 -0.00003 -0.00004 0.00003 0.00002 0.00002 0.00001 0.00008 -0.00006 0.00002 0.00003 0.00005 0.00003 0.00007 0.00012 0.00010 0.00013 -0.00001 -0.00003 0.00001 -0.00004 -0.00005 -0.00005 -0.00006 -0.00007 -0.00006 -0.00004 -0.00004 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00016 0.00040 0.00037 -0.00108 0.00052 0.00028 -0.00030 0.00061 0.00004 0.00004 -0.00014 -0.00015 -0.00052 -0.00017 -0.00018 0.00085 -0.00124 0.00039 0.00097 -0.00099 0.00022 -0.00025 -0.00029 -0.00035 0.00057 0.00049 -0.00015 -0.00011 0.00021 0.00028 -0.00027 -0.00025 0.00014 0.00055 0.00008 0.00001 -0.00044 -0.00040 0.00018 0.00104 -0.00058 -0.00046 -0.00035 -0.00105 -0.00009 0.00018 -0.00031 0.00063 0.00090 0.00041 0.00035 0.00051 -0.00021 -0.00005 0.00135 -0.00118 0.00048 0.00025 -0.00093 -0.00087 -0.00108 -0.00129 -0.00123 -0.00144 -0.00070 -0.00064 -0.00085 0.00091 0.00107 0.00078 0.00073 0.00089 0.00060 0.00121 0.00137 0.00107 -0.00055 -0.00032 -0.00036 -0.00013 -0.00069 -0.00046 -0.00008 0.00037 0.00001 -0.00088 0.00054 0.00033 -0.00031 0.00059 0.00003 0.00003 -0.00013 -0.00014 -0.00046 -0.00017 -0.00018 0.00083 -0.00137 0.00054 0.00130 -0.00070 -0.00029 -0.00028 -0.00027 -0.00032 0.00051 0.00044 -0.00008 -0.00018 0.00022 0.00029 -0.00025 -0.00022 0.00014 0.00053 0.00008 0.00001 -0.00043 -0.00039 0.00017 0.00106 -0.00061 -0.00045 -0.00040 -0.00111 -0.00014 0.00014 -0.00037 0.00059 0.00088 0.00037 0.00038 0.00053 -0.00019 -0.00004 0.00143 -0.00124 0.00050 0.00028 -0.00088 -0.00084 -0.00101 -0.00117 -0.00113 -0.00131 -0.00070 -0.00067 -0.00084 0.00087 0.00102 0.00073 0.00067 0.00082 0.00053 0.00117 0.00133 0.00104 -0.00053 -0.00031 -0.00034 -0.00012 -0.00066 -0.00045 2.62975 2.77989 2.58756 2.57474 2.69777 2.55785 2.97930 2.98885 2.08213 2.08217 2.08361 2.08363 2.83604 2.08456 2.08447 2.33197 1.92781 2.02340 1.81982 1.83183 1.93920 1.88366 1.92318 1.92294 1.92932 1.92907 1.87610 1.77859 1.92407 1.92396 1.97000 1.97023 1.89480 1.80020 1.95485 1.95462 1.94066 1.94095 1.87377 1.90611 1.93893 2.43814 3.14124 -0.00074 -3.14027 1.04723 -1.04436 0.00174 -2.09395 2.09765 0.00020 -3.14114 3.14148 0.00014 0.00100 -0.00090 0.00040 -3.14155 -0.00282 2.06032 -2.06594 -2.11100 -0.04787 2.10906 2.10492 -2.11513 0.04180 0.00293 -2.08541 2.09149 2.10727 0.01893 -2.08735 -2.10097 2.09387 -0.01240 -0.00194 3.14001 2.09615 -1.04507 -2.09990 1.04205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000559 0.000132 0.002152 0.000744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.933020e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 3 3 5 5 5 5 6 6 7 7 7 2 6 8 4 4 8 6 7 9 10 11 12 8 13 14 1.3916 1.4709 1.3693 1.363 1.4273 1.3534 1.5767 1.5813 1.1018 1.1018 1.1027 1.1027 1.501 1.1032 1.1031 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 6 1 4 2 6 6 6 7 7 9 1 1 1 5 5 11 5 5 5 8 8 13 1 1 3 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 6 8 8 4 8 3 7 9 10 9 10 10 5 11 12 11 12 12 8 13 14 13 14 14 3 7 7 133.5646 110.534 115.9014 104.1935 104.9965 111.1247 107.9415 110.2056 110.1946 110.5126 110.5024 107.4971 101.9161 110.2284 110.2179 112.8868 112.8988 108.556 103.1133 112.0001 111.9905 111.2164 111.2304 107.3491 109.1512 111.1277 139.7211 -DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 D32 D33 D34 D35 D36 D37 D38 D39 6 8 2 2 2 8 8 8 2 2 6 6 1 8 4 4 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 5 5 13 13 14 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 2 2 6 6 6 6 6 6 8 8 8 8 4 4 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 4 4 5 11 12 5 11 12 3 7 3 7 3 2 1 7 1 11 12 1 11 12 1 11 12 8 13 14 8 13 14 8 13 14 1 3 1 3 1 180.0032 0.0212 -179.9157 59.9939 -59.8162 0.0656 -120.0248 120.1651 -0.0099 -180.0041 180.0046 0.0103 -0.0247 0.0194 -0.0054 -180.0137 -0.1112 118.0958 -118.3114 -120.8846 -2.6776 120.9152 120.6433 -121.1497 2.4431 0.118 -119.544 119.7918 120.6995 1.0375 -119.6267 -120.4439 119.8941 -0.7701 -0.081 179.9274 120.1201 -59.8715 -120.2777 -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|-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 0 104.0696 AuxInfo=1/0/N:5,7,6,8,3,4,2,1/CRV:4.3,5.2,6.2,7.2/rA:14NN2N2N2CCCC3HHHHHH/rB:s1;;s2s3;;s1s5;s5;s1s3s7;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 1.361562 0.000000 2.227697 2.232916 0.000000 2.135927 1.308492 1.366003 0.000000 2.362641 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0.00027 0.01605 -0.02972 0.01226 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.15939 0.83081 0.85301 0.68643 0.95288 0.98071 1.10010 0.09586 0.16922 0.42450 1.16024 0.82976 0.93598 0.81911 0.79594 1.09722 0.89462 0.01602 0.21123 0.26017 1.16004 0.82995 0.91589 0.78464 0.90880 1.06053 0.87931 0.04984 0.23204 0.26732 1.16024 0.82974 0.94086 0.80570 1.12363 0.80104 0.87024 0.26301 0.02081 0.28105 1.17429 0.81428 0.72739 0.62364 0.90038 0.81350 0.94808 0.14444 0.04111 0.25647 1.17433 0.81432 0.73753 0.62902 0.73863 0.91392 0.97488 0.05547 0.09268 0.21162 1.17421 0.81430 0.72413 0.64193 0.83873 0.90531 0.95216 0.05749 0.12301 0.23198 1.17448 0.81411 0.78714 0.27977 0.92866 0.78990 0.81619 -0.01017 0.01258 0.22753 0.51373 0.23770 0.51369 0.23775 0.50922 0.23549 0.50924 0.23541 0.50651 0.23374 0.50656 0.23364 7.4652 0.6981 -0.3758 7.5072 -52.6357 -48.1797 -44.6936 -0.4210 0.7293 0.0552 -4.1327 0.3233 3.8094 -0.4210 0.7293 0.0552 25.0261 3.4753 -5.8722 13.6427 1.7745 -3.6290 -0.3675 0.5995 -2.8223 -0.0965 -721.1143 -325.2308 -63.1251 -4.5051 20.2235 -5.2226 0.6384 13.9866 0.4511 -174.6881 -114.1765 -57.9518 0.2499 6.4940 -1.4353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0696 AuxInfo=1/0/N:5,7,6,8,3,4,2,1/CRV:4.3,5.2,6.2,7.2/rA:14NN2N2N2CCCC3HHHHHH/rB:s1;;s2s3;;s1s5;s5;s1s3s7;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 1.391643 0.000000 2.218658 2.301538 0.000000 2.173587 1.362957 1.427310 0.000000 2.367965 3.755150 3.767993 4.369645 0.000000 1.470859 2.630864 3.577577 3.633638 1.576742 0.000000 2.368462 3.613945 2.680350 3.707137 1.581318 2.553978 0.000000 1.369274 2.269002 1.353379 2.206475 2.414670 2.407876 1.501014 0.000000 3.127318 4.466926 4.486348 5.100317 1.101798 2.213625 2.221614 3.173159 0.000000 3.125510 4.464415 4.483813 5.097559 1.101818 2.213498 2.221499 3.171254 1.777061 0.000000 2.121524 2.991101 4.210494 4.101939 2.248185 1.102668 3.308820 3.141141 2.386682 2.980067 0.000000 2.121406 2.990007 4.210875 4.101581 2.248347 1.102684 3.310477 3.141902 2.979072 2.386631 1.790436 0.000000 3.120501 4.276088 3.085597 4.225517 2.241562 3.310807 1.103190 2.160691 2.380756 2.971580 3.813174 4.211840 0.000000 3.121608 4.276925 3.085174 4.225819 2.241407 3.312422 1.103146 2.160832 2.970100 2.380359 4.211736 3.817434 1.777568 0.000000 4.6886199 2.0566049 1.4694450 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= 92 92 92 92 92 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1830 NPrTT= 9502 LenC2= 1796 LenP2D= 7013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 3.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -374.375620341759 -374.377173278495 -0.001552936735 -374.436186305025 -0.059013026530 -374.444346366267 -0.008160061242 -374.469066763675 -0.024720397407 -374.469905082818 -0.000838319144 -374.469955069951 -0.000049987133 -374.469961380823 -0.000006310872 -374.469962084517 -0.000000703694 -374.470012318453 -0.000050233935 -374.470012382494 -0.000000064042 -374.470012368969 0.000000013526 -374.470012394135 -0.000000025166 -374.470012395382 -0.000000001247 -374.470012395408 -0.000000000026 -374.470012395424 -0.000000000016 -374.470012395426 -0.000000000001 -374.470012395 17 3.730895492312e+02 -1.602888871606e+03 4.899653748591e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113263. IVT= 45074 IEndB= 45074 NGot= 402653184 MDV= 393455330 LenX= 393455330 LenY= 393446425 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.93703884e+00 2.74648993e-01 -1.47862041e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 7 7 7 7 6 6 6 6 1 1 1 1 1 1 0.020363270 -0.043819800 -0.001012015 0.007050548 0.052412185 -0.000404647 0.027064139 -0.033197287 -0.001292924 -0.050306003 -0.005286917 0.002506360 0.012597638 0.000548312 -0.000657338 -0.005877703 0.011829161 0.000344246 0.004754071 -0.016698231 -0.000152341 -0.007247219 0.036048793 0.000312797 -0.000894303 0.000470044 -0.000549865 -0.000863997 0.000473500 0.000658789 -0.002432146 -0.002935203 -0.003464935 -0.002079042 -0.002881348 0.003660927 -0.001197885 0.001523299 -0.002208555 -0.000931368 0.001513492 0.002259500 0.052412185 0.016614470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -374.478257537103 -374.478263837558 -0.000006300456 -374.478261289081 0.000002548477 -374.478266165396 -0.000004876314 -374.478266291473 -0.000000126077 -374.478266307693 -0.000000016220 -374.478266309087 -0.000000001394 -374.478266309499 -0.000000000412 -374.478266309504 -0.000000000005 -374.478266309502 0.000000000002 -374.478266310 10 3.728875133080e+02 -1.597539655762e+03 4.874569417246e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 402653184 MDV= 393455330 LenX= 393455330 LenY= 393446425 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= 4278 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 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 -14.098886 -14.071791 -14.054775 -14.029393 -9.987844 -9.978948 -9.948021 -9.945486 -1.043137 -0.882881 -0.830164 -0.735668 -0.698898 -0.610649 -0.586066 -0.547108 -0.485202 -0.465236 -0.425572 -0.416484 -0.407326 -0.379901 -0.361254 -0.337536 -0.300409 -0.273162 -0.261028 -0.248729 -0.234377 -0.064752 -0.029739 0.034075 0.053081 0.058923 0.089490 0.095807 0.109302 0.124543 0.154460 0.162822 0.179650 0.182126 0.201767 0.215593 0.232567 0.234574 0.248627 0.250222 0.303199 0.317261 0.336984 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0.59161 0.61153 0.62179 0.62434 0.69981 0.75606 0.81992 0.86572 0.88128 0.93122 0.94982 0.98310 0.99125 1.09525 1.15363 1.16751 1.17961 1.32003 1.33181 1.36455 1.45434 22.37386 22.49760 22.56580 22.62619 31.30997 31.42076 31.46629 31.49043 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 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 -14.09889 -14.07179 -14.05477 -14.02939 -9.98784 -9.97895 -9.94802 -9.94549 -1.04314 -0.88288 -0.83016 -0.73567 -0.69890 -0.61065 -0.58607 -0.54711 -0.48520 -0.46524 -0.42557 -0.41648 -0.40733 -0.37990 -0.36125 -0.33754 -0.30041 -0.27316 -0.26103 -0.24873 -0.23438 -0.06475 -0.02974 0.03408 0.05308 0.05892 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0.03629 0.30314 -0.29339 -0.34915 -0.55126 0.16430 -0.64154 -0.89930 -0.23872 -0.52135 0.07665 -0.91425 1.06844 -0.28776 0.17064 -0.58324 0.60178 -0.77559 0.47787 0.00791 -0.11864 0.00417 1.82081 0.25359 0.02557 -1.62454 -0.41911 0.24360 -0.07221 0.40561 0.20097 0.48267 -0.10588 -0.83502 -0.28421 -0.10058 -0.00150 -0.08183 -0.17132 0.24277 0.08297 -0.65599 -0.97362 1.09261 0.36514 -0.94845 -1.02914 -1.85633 -0.73444 -1.70754 0.25216 0.47230 -0.05538 -0.32277 0.22395 -0.12331 0.05371 -0.07610 -0.09173 0.00228 0.00868 0.01556 -0.02791 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.15937 0.83080 0.85504 0.67452 0.95509 0.98873 1.10144 0.11529 0.13831 0.41638 1.16041 0.82964 0.94442 0.85755 0.76903 1.06721 0.89050 0.02230 0.21101 0.27972 1.16014 0.82987 0.92029 0.81061 0.89432 1.03929 0.87560 0.05470 0.24633 0.27641 1.16047 0.82957 0.95281 0.85646 1.08302 0.77661 0.85049 0.26712 0.02994 0.29450 1.17431 0.81429 0.72667 0.63455 0.89548 0.80631 0.94837 0.14398 0.05087 0.24834 1.17433 0.81430 0.73833 0.62979 0.74189 0.91106 0.97888 0.05622 0.09389 0.21735 1.17424 0.81430 0.72501 0.64809 0.82841 0.90152 0.95483 0.06275 0.12552 0.23330 1.17442 0.81414 0.78645 0.25752 0.92910 0.81081 0.81576 -0.02028 0.00735 0.21872 0.51421 0.23767 0.51422 0.23760 0.51230 0.22902 0.51228 0.22900 0.50880 0.22983 0.50881 0.22980 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N N N C C C C H H H H H H -0.234949 -0.031796 -0.107554 -0.100998 -0.443168 -0.356035 -0.467961 0.206004 0.248115 0.248183 0.258681 0.258716 0.261373 0.261389 0.00000 2.91294644e+00 2.93144725e-01 -1.45842750e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4040 0.7451 -0.3707 7.4506 -52.5790 -48.3379 -44.8166 -0.5266 0.7176 0.0643 -4.0012 0.2399 3.7613 -0.5266 0.7176 0.0643 24.0691 3.0654 -5.8994 13.4636 1.7339 -3.5336 -0.0541 0.4815 -2.8080 -0.1059 -727.9380 -329.5970 -63.1799 -2.6834 20.2372 -3.5825 0.5534 14.2525 0.3543 -176.7504 -115.9133 -58.5369 0.2319 6.5379 -0.7918 0 -374.4782663 3.118E-9 2.415E-4 -2.9747617,0.1783584,2.7964032,-0.3915146,0.5335083,0.0477897 C01 [X(C4H6N4)] 2.9129464 0.2931447 -0.1458427 @ 0.000526365 0.000094845 -0.000059859 -0.000145755 -0.000977783 0.000071965 0.000032084 -0.000517628 0.000030086 -0.000166587 0.000756787 -0.000066883 0.000080294 0.000063638 0.000005673 0.000119390 0.000100910 -0.000016729 -0.000197627 -0.000007915 0.000001454 -0.000230315 0.000387122 0.000013572 0.000010072 0.000045577 0.000003420 -0.000000230 0.000046352 -0.000007738 0.000036750 -0.000045740 -0.000019474 0.000050017 -0.000034827 0.000032203 -0.000064141 0.000045425 -0.000021891 -0.000050318 0.000043237 0.000034201 104.0696 AuxInfo=1/0/N:5,7,6,8,3,4,2,1/CRV:4.3,5.2,6.2,7.2/rA:14NN2N2N2CCCC3HHHHHH/rB:s1;;s2s3;;s1s5;s5;s1s3s7;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000275501 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H6N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 104.0696 0 1 AuxInfo=1/0/N:5,7,6,8,3,4,2,1/CRV:4.3,5.2,6.2,7.2/rA:14NN2N2N2CCCC3HHHHHH/rB:s1;;s2s3;;s1s5;s5;s1s3s7;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13423.inp" -scrdir="/scratch/" chk=000275501-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 000275501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 14 14 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 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 (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| 0.000974 0.000242 0.003635 0.001821 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.179111e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 362.7169267918 92 216 92 29 29 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0696 AuxInfo=1/0/N:5,7,6,8,3,4,2,1/CRV:4.3,5.2,6.2,7.2/rA:14NN2N2N2CCCC3HHHHHH/rB:s1;;s2s3;;s1s5;s5;s1s3s7;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 1.391643 0.000000 2.218658 2.301538 0.000000 2.173587 1.362957 1.427309 0.000000 2.367965 3.755150 3.767993 4.369645 0.000000 1.470858 2.630863 3.577577 3.633637 1.576743 0.000000 2.368462 3.613945 2.680350 3.707138 1.581318 2.553977 0.000000 1.369274 2.269002 1.353379 2.206475 2.414670 2.407876 1.501014 0.000000 3.127319 4.466927 4.486349 5.100317 1.101798 2.213625 2.221614 3.173160 0.000000 3.125510 4.464415 4.483814 5.097559 1.101818 2.213499 2.221499 3.171254 1.777061 0.000000 2.121525 2.991101 4.210495 4.101940 2.248185 1.102668 3.308821 3.141142 2.386682 2.980067 0.000000 2.121406 2.990007 4.210875 4.101580 2.248347 1.102684 3.310478 3.141902 2.979072 2.386632 1.790435 0.000000 3.120501 4.276087 3.085597 4.225516 2.241562 3.310806 1.103189 2.160690 2.380757 2.971581 3.813174 4.211840 0.000000 3.121608 4.276925 3.085175 4.225819 2.241407 3.312422 1.103146 2.160832 2.970100 2.380359 4.211736 3.817434 1.777568 0.000000 C4H6N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0696 AuxInfo=1/0/N:5,7,6,8,3,4,2,1/CRV:4.3,5.2,6.2,7.2/rA:14NN2N2N2CCCC3HHHHHH/rB:s1;;s2s3;;s1s5;s5;s1s3s7;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;; 4.6886198 2.0566048 1.4694449 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= 1830 NPrTT= 9502 LenC2= 1796 LenP2D= 7013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 3.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 92 92 92 92 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -374.385430642276 -374.384761118210 0.000669524066 -374.441830064184 -0.057068945974 -374.445258938872 -0.003428874687 -374.476095570543 -0.030836631671 -374.478038659610 -0.001943089067 -374.478182574688 -0.000143915079 -374.478211441098 -0.000028866410 -374.478212766429 -0.000001325330 -374.478270505758 -0.000057739329 -374.478270505507 0.000000000251 -374.478270572335 -0.000000066828 -374.478270593059 -0.000000020724 -374.478270596699 -0.000000003640 -374.478270597360 -0.000000000662 -374.478270597416 -0.000000000055 -374.478270597417 -0.000000000002 -374.478270597424 -0.000000000007 -374.478270597 18 3.728874973718e+02 -1.597539618002e+03 4.874569232412e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10113349. IVT= 45226 IEndB= 45226 NGot= 402653184 MDV= 393455178 LenX= 393455178 LenY= 393446273 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= 4278 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10106305. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.06D-15 2.22D-09 XBig12= 1.11D+02 6.62D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.06D-15 2.22D-09 XBig12= 1.03D+02 2.81D+00. 42 vectors produced by pass 2 Test12= 4.06D-15 2.22D-09 XBig12= 5.10D-01 1.09D-01. 42 vectors produced by pass 3 Test12= 4.06D-15 2.22D-09 XBig12= 3.04D-04 2.73D-03. 31 vectors produced by pass 4 Test12= 4.06D-15 2.22D-09 XBig12= 6.96D-08 4.33D-05. 6 vectors produced by pass 5 Test12= 4.06D-15 2.22D-09 XBig12= 9.29D-12 4.60D-07. 2 vectors produced by pass 6 Test12= 4.06D-15 2.22D-09 XBig12= 7.62D-16 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 207 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.865 -0.057 68.186 -0.007 0.001 41.170 144.931 3.447 143.188 -0.025 0.001 67.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT222.800S 2018-03-20T09:18:46.000+01:00 -14.09888 -14.07179 -14.05478 -14.02939 -9.98784 -9.97895 -9.94802 -9.94549 -1.04314 -0.88288 -0.83016 -0.73567 -0.69890 -0.61065 -0.58607 -0.54711 -0.48520 -0.46524 -0.42557 -0.41648 -0.40733 -0.37990 -0.36125 -0.33754 -0.30041 -0.27316 -0.26103 -0.24873 -0.23438 -0.06475 -0.02974 0.03408 0.05308 0.05892 0.08949 0.09581 0.10930 0.12454 0.15446 0.16282 0.17964 0.18213 0.20177 0.21559 0.23257 0.23457 0.24863 0.25022 0.30319 0.31725 0.33698 0.33924 0.34501 0.36798 0.38168 0.39866 0.41485 0.45468 0.46682 0.47260 0.49005 0.56181 0.57669 0.59161 0.61154 0.62179 0.62434 0.69981 0.75606 0.81992 0.86572 0.88128 0.93122 0.94982 0.98310 0.99125 1.09525 1.15363 1.16750 1.17961 1.32003 1.33181 1.36455 1.45434 22.37386 22.49760 22.56580 22.62619 31.30997 31.42076 31.46629 31.49043 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N N N C C C C H H H H H H -0.234950 -0.031801 -0.107541 -0.100997 -0.443181 -0.356027 -0.467975 0.205997 0.248121 0.248186 0.258680 0.258717 0.261377 0.261394 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N N N C C C C -0.234950 -0.031801 -0.107541 -0.100997 0.053126 0.161370 0.054795 0.205997 0.00000 -2.91755869e+00 -2.83452965e-01 6.09860348e-04 7.88652402e+01 -5.70186575e-02 6.81858369e+01 -7.04076440e-03 1.32051411e-03 4.11701411e+01 -83.9436 -4.7061 -0.0007 -0.0004 -0.0002 8.8027 17.0457 194.3346 233.3967 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 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 -83.8738 194.3310 233.3941 405.2685 581.6320 649.9765 670.5723 720.3712 764.1584 788.1189 839.3754 899.1381 915.7656 991.2517 1003.9939 1019.9920 1078.4135 1131.7874 1175.3570 1199.2966 1202.6806 1239.5024 1269.5439 1292.4899 1320.0590 1411.1423 1465.1007 1478.8665 1491.7331 1501.6369 3027.7084 3029.7991 3045.8488 3077.4550 3086.5492 3112.2309 1.6629 4.1952 3.5779 5.8561 6.3125 6.5774 6.3804 6.7583 1.1388 5.4524 12.1333 3.0301 1.3400 7.8228 9.5850 5.7877 1.6885 5.9907 1.2263 4.7101 1.1231 1.0788 1.3999 1.9483 1.4846 3.3084 1.2271 1.2258 1.6766 1.6296 1.0596 1.0586 1.0622 1.1054 1.1067 1.1060 0.0069 0.0933 0.1148 0.5667 1.2582 1.6372 1.6904 2.0663 0.3918 1.9953 5.0367 1.4433 0.6621 4.5287 5.6925 3.5477 1.1570 4.5212 0.9981 3.9915 0.9571 0.9765 1.3293 1.9176 1.5243 3.8816 1.5519 1.5796 2.1981 2.1650 5.7232 5.7256 5.8060 6.1679 6.2118 6.3116 2.4055 0.0263 0.0391 0.0115 3.4808 0.1583 0.1226 3.8680 10.0226 0.9360 9.6342 5.1519 0.3275 3.4079 8.5577 3.3605 0.0000 4.0564 0.3216 6.1897 0.2178 0.0007 1.1275 6.9027 16.2902 25.6360 9.1370 5.9747 16.6951 5.4105 0.5616 34.1894 35.0007 2.5340 0.4322 32.3805 7 7 7 7 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.17 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