Gaussian 09 GINC-KIMIK2063 CBGUSER 000104994 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.10839999999996 0 1 AuxInfo=1/0/N:11,10,12,9,6,8,7,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.2,11.2/rA:17NNN2N2N2C3C3C3C3C3C3C3HHHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1s4;s1;s3s10;s2s5;s2;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3974.inp" -scrdir="/scratch/" chk=000104994.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104994 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R18 R19 1 1 1 2 2 2 3 3 4 4 5 5 6 6 9 10 10 11 12 7 9 10 6 12 13 7 11 8 9 8 12 7 8 14 11 15 16 17 1.3713 1.4011 1.366 1.3559 1.3745 1.0118 1.308 1.3783 1.4198 1.3091 1.3701 1.3202 1.4037 1.3761 1.1023 1.3813 1.081 1.0804 1.0808 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 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 A28 A29 A30 7 7 9 6 6 12 7 8 8 2 2 7 1 1 3 4 4 5 1 1 4 1 1 11 3 3 10 2 2 5 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 9 10 10 12 13 13 11 9 12 7 8 8 3 6 6 5 6 6 4 14 14 11 15 15 10 16 16 5 17 17 122.8945 106.9204 130.1851 106.0592 127.4563 126.4845 103.6571 115.3171 104.6027 132.0665 106.582 121.3514 113.1067 114.5684 132.3249 127.2248 122.4285 110.3467 123.4401 117.362 119.1979 104.5543 122.8165 132.6292 111.7616 121.0218 127.2167 112.4093 121.6864 125.9043 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 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 D41 D42 D43 D44 9 9 10 10 7 7 10 10 7 7 9 9 12 12 13 13 6 6 13 13 11 11 7 7 9 9 8 8 12 12 8 8 2 2 8 8 2 2 7 7 1 1 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 7 7 7 7 9 9 9 9 10 10 10 10 6 6 6 6 12 12 12 12 7 7 11 11 8 8 9 9 8 8 12 12 7 7 7 7 8 8 8 8 11 11 11 11 3 6 3 6 4 14 4 14 11 15 11 15 7 8 7 8 5 17 5 17 1 6 10 16 5 6 1 14 4 6 2 17 1 3 1 3 4 5 4 5 3 16 3 16 -179.9675 -0.0087 0.0185 179.9772 0.0206 179.9927 -179.9618 0.0103 -0.023 179.9913 179.9616 -0.0241 179.9841 -0.0334 0.0036 179.9861 0.0318 -179.9916 -179.9874 -0.0108 -0.005 -179.9543 -0.0104 -179.9979 179.996 0.0184 -0.0239 -179.9955 -179.986 -0.0062 -0.0159 -179.9913 179.9839 -0.0674 0.0035 179.9522 -179.9935 0.0255 -0.0088 -179.9897 0.0213 -179.9921 -179.9951 -0.0085 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 102 102 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 17 17 17 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= 3403 NPrTT= 18033 LenC2= 3255 LenP2D= 12051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.29D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01904 0.01938 0.01999 0.02097 0.02132 0.02151 0.02183 0.02198 0.02232 0.02260 0.02264 0.02289 0.02369 0.02436 0.15749 0.16000 0.16001 0.16022 0.16102 0.20768 0.23059 0.23928 0.24333 0.24756 0.25039 0.25935 0.30764 0.33434 0.35900 0.35915 0.36134 0.40106 0.42910 0.43673 0.44767 0.45677 0.46738 0.47174 0.49595 0.50189 0.51944 0.53730 0.59493 0.62540 0.65424 RFO step: Lambda=-1.10626447D-05. 1 2 0.00071518 0.00000059 0.00000047 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A28 A29 A30 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 D41 D42 D43 D44 2.71785 2.66400 2.65766 2.62139 2.65552 1.92724 2.55808 2.65193 2.61963 2.50201 2.65396 2.54048 2.67719 2.69680 2.06509 2.64331 2.05239 2.05613 2.05471 2.13569 1.84864 2.29885 1.86144 2.19708 2.22467 1.82556 2.03555 1.82734 2.33559 1.84513 2.10247 1.94793 1.98554 2.34972 2.20486 2.15418 1.92414 2.15294 2.03374 2.09650 1.84622 2.13437 2.30259 1.95643 2.10492 2.22183 1.96673 2.13534 2.18111 -3.14151 0.00004 0.00000 3.14155 -0.00001 3.14156 -3.14150 0.00008 0.00006 3.14156 3.14156 -0.00013 -3.14158 0.00001 0.00003 -3.14157 -0.00008 -3.14157 3.14150 0.00000 -0.00006 3.14159 0.00010 -3.14155 3.14155 0.00004 -0.00003 3.14158 3.14156 -0.00011 0.00012 -3.14158 3.14156 -0.00009 -0.00003 3.14151 3.14159 0.00007 -0.00001 -3.14153 -0.00011 3.14155 -3.14159 0.00007 0.00089 -0.00096 -0.00095 -0.00058 -0.00065 -0.00012 -0.00123 -0.00064 0.00003 0.00033 0.00022 -0.00089 -0.00022 -0.00020 0.00007 -0.00014 -0.00002 -0.00012 -0.00003 0.00007 -0.00019 0.00012 0.00004 0.00004 -0.00007 0.00033 0.00006 -0.00003 -0.00002 0.00006 -0.00004 -0.00019 -0.00006 0.00025 0.00027 0.00004 -0.00032 -0.00007 0.00027 -0.00020 0.00010 -0.00004 -0.00006 -0.00006 0.00002 0.00004 0.00025 -0.00018 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00163 -0.00100 0.00016 -0.00005 -0.00048 -0.00011 0.00030 -0.00023 -0.00188 0.00036 0.00073 -0.00038 -0.00092 0.00028 0.00008 -0.00099 -0.00016 0.00013 -0.00003 -0.00004 -0.00038 0.00042 0.00039 -0.00043 0.00004 0.00108 0.00053 0.00028 0.00050 -0.00006 -0.00043 -0.00109 0.00002 0.00107 0.00003 0.00047 -0.00049 -0.00055 0.00016 0.00038 0.00093 -0.00048 -0.00045 -0.00053 0.00022 0.00032 -0.00011 0.00010 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00005 0.00001 0.00000 0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00003 -0.00004 0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00004 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00189 -0.00185 -0.00192 -0.00103 -0.00117 -0.00017 -0.00209 -0.00136 0.00071 0.00045 0.00046 -0.00136 -0.00003 -0.00004 0.00011 0.00027 0.00009 -0.00041 -0.00003 0.00034 -0.00044 0.00011 -0.00042 0.00058 -0.00017 0.00039 0.00011 -0.00032 -0.00048 0.00047 0.00000 -0.00013 -0.00033 0.00046 0.00079 -0.00009 -0.00070 -0.00003 0.00173 -0.00170 0.00014 -0.00004 -0.00010 0.00004 -0.00015 0.00010 0.00096 -0.00086 -0.00010 -0.00007 -0.00002 -0.00001 0.00004 -0.00003 0.00007 -0.00011 -0.00001 -0.00016 -0.00001 -0.00010 0.00006 -0.00005 -0.00004 0.00000 0.00001 0.00025 -0.00002 0.00021 -0.00007 0.00018 0.00011 -0.00029 -0.00011 0.00015 -0.00009 0.00008 -0.00002 0.00010 0.00032 -0.00035 -0.00007 0.00002 0.00009 0.00001 0.00008 0.00003 -0.00017 0.00004 -0.00016 0.00029 0.00009 0.00011 -0.00009 0.00353 -0.00285 -0.00176 -0.00108 -0.00165 -0.00028 -0.00179 -0.00159 -0.00117 0.00081 0.00119 -0.00174 -0.00095 0.00025 0.00019 -0.00073 -0.00007 -0.00028 -0.00006 0.00029 -0.00082 0.00053 -0.00003 0.00016 -0.00013 0.00147 0.00064 -0.00004 0.00002 0.00041 -0.00043 -0.00123 -0.00030 0.00153 0.00081 0.00038 -0.00119 -0.00058 0.00190 -0.00132 0.00107 -0.00052 -0.00055 -0.00049 0.00007 0.00042 0.00085 -0.00076 -0.00009 -0.00008 -0.00002 0.00000 0.00006 -0.00001 0.00005 -0.00012 -0.00006 -0.00015 -0.00001 -0.00006 0.00009 -0.00005 -0.00004 -0.00001 0.00000 0.00023 -0.00002 0.00019 -0.00006 0.00015 0.00007 -0.00026 -0.00010 0.00014 -0.00007 0.00006 -0.00001 0.00010 0.00028 -0.00031 -0.00006 0.00003 0.00011 0.00001 0.00009 0.00003 -0.00015 0.00004 -0.00014 0.00026 0.00009 0.00009 -0.00008 2.72138 2.66115 2.65590 2.62031 2.65386 1.92696 2.55629 2.65034 2.61846 2.50282 2.65516 2.53874 2.67624 2.69704 2.06528 2.64258 2.05232 2.05585 2.05465 2.13598 1.84782 2.29938 1.86141 2.19723 2.22454 1.82703 2.03619 1.82730 2.33561 1.84554 2.10204 1.94670 1.98524 2.35125 2.20568 2.15456 1.92295 2.15236 2.03564 2.09518 1.84729 2.13385 2.30204 1.95594 2.10499 2.22225 1.96758 2.13458 2.18102 -3.14159 0.00002 0.00000 -3.14157 -0.00003 -3.14157 3.14157 0.00002 -0.00009 3.14155 3.14150 -0.00004 3.14155 -0.00003 0.00002 -3.14157 0.00015 3.14159 -3.14150 -0.00006 0.00009 -3.14153 -0.00015 3.14154 -3.14150 -0.00003 0.00003 3.14158 -3.14153 0.00017 -0.00020 3.14155 3.14158 0.00001 -0.00002 -3.14159 -3.14157 -0.00009 0.00003 3.14151 0.00015 -3.14154 -3.14150 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001231 0.000276 0.002361 0.000715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.169923e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 2 3 3 4 4 5 5 6 6 9 10 10 11 12 7 9 10 6 12 13 7 11 8 9 8 12 7 8 14 11 15 16 17 1.4382 1.4097 1.4064 1.3872 1.4052 1.0199 1.3537 1.4033 1.3862 1.324 1.4044 1.3444 1.4167 1.4271 1.0928 1.3988 1.0861 1.0881 1.0873 -DE/DX = 0.0009|-DE/DX = -0.001|-DE/DX = -0.0009|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0012|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A25 A26 A27 A28 A29 A30 7 7 9 6 6 12 7 8 8 2 2 7 1 1 3 4 4 5 1 1 4 1 1 11 3 3 10 2 2 5 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 9 10 10 12 13 13 11 9 12 7 8 8 3 6 6 5 6 6 4 14 14 11 15 15 10 16 16 5 17 17 122.3661 105.9193 131.7146 106.6527 125.8832 127.4642 104.5966 116.6284 104.6987 133.8193 105.7182 120.4626 111.608 113.7631 134.6289 126.3294 123.4255 110.2451 123.3544 116.525 120.1207 105.7808 122.2906 131.9286 112.0953 120.603 127.3016 112.6853 122.3461 124.9686 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 D40 D41 D42 D43 9 9 10 10 7 7 10 10 7 7 9 9 12 12 13 13 6 6 13 13 11 11 7 7 9 9 8 8 12 12 8 8 2 2 8 8 2 2 7 7 1 1 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 7 7 7 7 9 9 9 9 10 10 10 10 6 6 6 6 12 12 12 12 7 7 11 11 8 8 9 9 8 8 12 12 7 7 7 7 8 8 8 8 11 11 11 3 6 3 6 4 14 4 14 11 15 11 15 7 8 7 8 5 17 5 17 1 6 10 16 5 6 1 14 4 6 2 17 1 3 1 3 4 5 4 5 3 16 3 -179.9952 0.0022 0.0 -180.0026 -0.0006 -180.0018 180.0055 0.0044 0.0035 179.9981 179.9982 -0.0073 180.0008 0.0003 0.0017 -179.9988 -0.0046 180.0011 -180.0055 0.0001 -0.0035 -180.0002 0.0059 180.0025 -180.0025 0.0024 -0.0017 179.9995 -180.0021 -0.0064 0.0067 180.0009 179.998 -0.0054 -0.0015 -180.0049 -180.0003 0.0038 -0.0007 180.0034 -0.006 -180.0023 -179.9998 -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|-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 0 154.10839999999996 AuxInfo=1/0/N:11,10,12,9,6,8,7,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.2,11.2/rA:17NNN2N2N2C3C3C3C3C3C3C3HHHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1s4;s1;s3s10;s2s5;s2;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.658814 0.000000 2.235930 3.193110 0.000000 2.387100 3.551434 4.159434 0.000000 4.048475 2.239535 4.734864 2.499323 0.000000 2.334833 1.355906 2.480691 2.450552 2.254341 0.000000 1.371318 2.521722 1.308044 2.867829 3.583005 1.403668 0.000000 2.690785 2.190270 3.686721 1.419824 1.370088 1.376145 2.423650 0.000000 1.401052 4.041040 3.558249 1.309129 3.613886 2.717684 2.435229 2.306384 0.000000 1.366004 4.715697 2.284575 3.685900 5.390704 3.494067 2.199285 4.045167 2.509734 0.000000 2.173047 4.457642 1.378318 4.519180 5.686961 3.507139 2.112370 4.462704 3.555911 1.381256 0.000000 4.436255 1.374467 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-0.01157 0.22525 -0.40169 0.00743 1.06779 1.09616 -0.00362 1.35434 -1.57915 0.75539 -0.47746 -0.62717 -0.18126 0.33772 -0.34576 -0.67580 0.72702 0.24421 0.16655 -0.96355 -0.98154 -2.17159 -2.68300 -1.40346 0.63442 -0.36427 0.60543 -1.32308 0.00714 0.60830 -0.14942 0.00564 -0.00704 0.00861 0.01047 -0.00243 0.02562 0.02773 -0.07004 -0.02094 -0.00688 0.03704 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|17 H 1S|2S 1.15917 0.83095 0.84617 0.65229 1.02272 1.01941 1.09070 0.07626 0.05332 0.40136 1.15911 0.83106 0.83771 0.70201 0.99463 1.02007 1.13372 0.08217 0.15575 0.43769 1.15971 0.83034 0.88501 0.74243 0.91743 1.13486 0.89778 -0.07901 0.28445 0.28968 1.15979 0.83028 0.89438 0.74207 0.98576 1.08757 0.84233 -0.07314 0.21119 0.26918 1.15975 0.83031 0.89151 0.72735 1.04197 1.02381 0.87058 0.14040 0.03161 0.28009 1.17412 0.81398 0.75913 0.26650 0.92730 0.88141 0.87449 -0.01708 -0.03682 0.19999 1.17418 0.81395 0.77437 0.19442 0.94043 0.82620 0.88389 -0.07459 0.11060 0.20000 1.17419 0.81412 0.76214 0.36094 0.87841 0.87917 0.87371 0.02305 0.15388 0.22788 1.17435 0.81436 0.77413 0.42017 0.89408 0.88222 0.81418 0.12997 0.13429 0.20001 1.17424 0.81424 0.75659 0.42285 0.81257 0.96002 0.87671 0.04984 0.06931 0.25519 1.17435 0.81416 0.76662 0.48870 0.91249 0.89997 0.80559 0.12682 0.12340 0.23471 1.17433 0.81417 0.77695 0.42623 0.88926 0.88359 0.82979 0.11025 0.14760 0.21076 0.48730 0.17680 0.50827 0.24084 0.51100 0.22056 0.51723 0.21783 0.51442 0.21695 2.4058 2.1411 0.0016 3.2206 -64.7435 -66.0743 -70.3298 -19.5002 -0.0050 0.0007 2.3057 0.9749 -3.2806 -19.5002 -0.0050 0.0007 34.3687 11.5274 0.0045 -1.3196 25.7343 -0.0025 -3.9032 -0.9542 0.0119 -0.0024 -1431.5473 -611.9344 -71.2247 -85.2575 -0.0498 -88.7450 0.0222 0.0083 0.0013 -324.4005 -291.7356 -125.7509 -0.0262 -0.0176 5.7842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10839999999996 AuxInfo=1/0/N:11,10,12,9,6,8,7,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.2,11.2/rA:17NNN2N2N2C3C3C3C3C3C3C3HHHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1s4;s1;s3s10;s2s5;s2;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.756526 0.000000 2.309727 3.328359 0.000000 2.406816 3.577474 4.239931 0.000000 4.115576 2.288926 4.877612 2.490146 0.000000 2.391160 1.387178 2.556172 2.477446 2.322934 0.000000 1.438227 2.579288 1.353676 2.909645 3.656399 1.416710 0.000000 2.721113 2.243526 3.790339 1.386248 1.404417 1.427083 2.468522 0.000000 1.409728 4.108197 3.639022 1.324004 3.642088 2.765791 2.495313 2.306497 0.000000 1.406374 4.841340 2.324366 3.754158 5.496979 3.571089 2.270674 4.114322 2.569776 0.000000 2.237066 4.602932 1.403340 4.598402 5.822268 3.592113 2.181578 4.556973 3.630011 1.398779 0.000000 4.528337 1.405239 4.618045 3.525766 1.344362 2.239685 3.645139 2.176655 4.450295 5.793346 5.794130 0.000000 4.327095 1.019853 3.313586 4.528228 3.267128 2.150068 2.972321 3.234864 4.911722 5.211302 4.696317 2.181342 0.000000 2.134834 5.200299 4.443381 2.097459 4.571761 3.857001 3.453090 3.315181 1.092797 2.834503 4.126949 5.486491 6.000067 0.000000 2.188469 5.851323 3.388206 4.234968 6.271232 4.532676 3.311322 4.867269 2.927709 1.086076 2.272969 6.711723 6.274408 2.769187 0.000000 3.298492 5.495216 2.169771 5.679624 6.869928 4.600021 3.213935 5.630956 4.668152 2.232733 1.088059 6.755596 5.445118 5.063242 2.784469 0.000000 5.605383 2.189044 5.515591 4.546470 2.159876 3.276818 4.654378 3.234271 5.526181 6.846635 6.761581 1.087307 2.609606 6.549432 7.783879 7.679418 0.000000 2.2109682 0.8526501 0.6153450 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= 129 129 129 129 129 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 3403 NPrTT= 18033 LenC2= 3242 LenP2D= 11940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.40D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -542.654046718938 -542.618345338248 0.035701380690 -542.762161784046 -0.143816445799 -542.769167161067 -0.007005377021 -542.775391258529 -0.006224097462 -542.777093570808 -0.001702312279 -542.777180499503 -0.000086928696 -542.777183009782 -0.000002510279 -542.777184184396 -0.000001174613 -542.777130518376 0.000053666020 -542.777130668131 -0.000000149756 -542.777130658026 0.000000010106 -542.777130726986 -0.000000068960 -542.777130732279 -0.000000005293 -542.777130732402 -0.000000000123 -542.777130732450 -0.000000000048 -542.777130732437 0.000000000013 -542.777130732 17 5.413975324807e+02 -2.579221629768e+03 8.375316228182e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 402653184 MDV= 366325471 LenX= 366325471 LenY= 366308130 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.46513788e-01 8.42382240e-01 6.11197389e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 -0.005752469 -0.044730175 0.000047508 -0.002252973 0.023818788 -0.000051176 0.017371262 0.038052924 -0.000012067 -0.021043177 0.012306787 0.000031820 -0.024907071 -0.023111547 -0.000028755 0.028872837 0.016097794 0.000088197 -0.046174345 0.009361477 -0.000032811 0.010857689 -0.051464267 -0.000048153 0.006134789 -0.014199845 -0.000031692 0.028032572 -0.007562831 -0.000039489 0.028500885 0.011835245 0.000031247 -0.024706728 0.015796400 0.000052966 0.003779801 0.005818947 -0.000007157 -0.001019615 0.006074997 0.000009064 0.002637243 -0.001475707 -0.000004858 0.004665606 0.002516409 -0.000001577 -0.004996306 0.000864604 -0.000003070 0.051464267 0.017279409 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -542.791267994601 -542.791321744594 -0.000053749993 -542.791305150778 0.000016593816 -542.791329340625 -0.000024189847 -542.791330089286 -0.000000748661 -542.791330154470 -0.000000065183 -542.791330162768 -0.000000008298 -542.791330164194 -0.000000001426 -542.791330164268 -0.000000000075 -542.791330164270 -0.000000000002 -542.791330164 10 5.404591837037e+02 -2.553391655336e+03 8.252741013674e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 402653184 MDV= 366325471 LenX= 366325471 LenY= 366308130 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|17 H 1S|2S 1.15928 0.83095 0.84235 0.69898 0.99962 0.99880 1.07720 0.10513 0.08313 0.41076 1.15917 0.83107 0.83385 0.73027 0.97519 1.00753 1.13246 0.10126 0.17085 0.44682 1.15983 0.83026 0.88929 0.77666 0.89321 1.11542 0.89263 -0.06406 0.29710 0.30221 1.15975 0.83033 0.89245 0.72983 0.98398 1.09615 0.84955 -0.06778 0.19967 0.27297 1.15987 0.83022 0.89754 0.75997 1.01770 1.01144 0.86319 0.14884 0.05145 0.28658 1.17421 0.81407 0.75508 0.31736 0.90612 0.86652 0.86195 -0.05128 -0.03424 0.20889 1.17434 0.81401 0.77138 0.27163 0.92112 0.78991 0.86990 -0.08984 0.08948 0.21282 1.17426 0.81416 0.76415 0.37965 0.86436 0.87555 0.86003 0.01941 0.15163 0.23460 1.17437 0.81438 0.77482 0.42538 0.88324 0.88324 0.81260 0.12732 0.13153 0.20239 1.17432 0.81429 0.75809 0.42875 0.79248 0.94999 0.86952 0.04659 0.06986 0.26236 1.17442 0.81420 0.76760 0.49929 0.90442 0.88848 0.79499 0.11889 0.11813 0.23987 1.17442 0.81421 0.77891 0.43409 0.87950 0.86770 0.81742 0.10657 0.13248 0.21832 0.48402 0.18163 0.51211 0.23418 0.50866 0.22646 0.51266 0.22642 0.51022 0.22210 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N N N C C C C C C C H H H H H -0.206196 -0.388468 -0.092566 0.053112 -0.026787 0.181333 0.175258 -0.137797 -0.229281 -0.166249 -0.320283 -0.223617 0.334354 0.253716 0.264875 0.260919 0.267674 0.00000 8.95215506e-01 8.29553886e-01 5.27211072e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2754 2.1085 0.0001 3.1021 -63.5193 -66.0989 -71.1032 -20.0125 -0.0004 0.0008 3.3878 0.8082 -4.1961 -20.0125 -0.0004 0.0008 34.7080 9.6120 0.0083 -2.2242 27.2890 0.0021 -4.1776 -1.4710 0.0033 -0.0002 -1467.8732 -622.9570 -72.7946 -93.8655 0.0239 -96.1113 0.0073 0.0415 0.0026 -338.9909 -307.2212 -128.9766 0.0037 0.0117 5.3974 0 -542.7913302 8.403E-9 5.658E-4 2.5187828,0.6008912,-3.119674,-14.8787674,-0.0002736,0.0006304 C01 [X(C7H5N5)] 0.8952155 0.8295539 0.0000527 @ 0.000663186 -0.001603290 -0.000006220 -0.000124021 -0.000476852 0.000003323 -0.000157378 -0.001545517 0.000011525 -0.000212999 -0.000011283 0.000002004 -0.000395521 0.001114512 0.000015992 -0.000454926 0.000188108 0.000002965 0.000088753 0.002036394 -0.000004609 0.000322199 -0.000173432 -0.000011104 0.001116631 0.000952495 -0.000001141 -0.001032855 0.000160929 0.000011481 -0.000295199 0.000351467 -0.000010922 0.000785627 -0.000718265 -0.000013642 -0.000078920 -0.000112624 0.000001578 -0.000162396 -0.000175722 0.000000282 -0.000007371 0.000024119 -0.000000482 -0.000107038 -0.000045227 -0.000001050 0.000052228 0.000034190 0.000000019 154.10839999999996 AuxInfo=1/0/N:11,10,12,9,6,8,7,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.2,11.2/rA:17NNN2N2N2C3C3C3C3C3C3C3HHHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1s4;s1;s3s10;s2s5;s2;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000104994 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H5N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10839999999996 0 1 AuxInfo=1/0/N:11,10,12,9,6,8,7,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.2,11.2/rA:17NNN2N2N2C3C3C3C3C3C3C3HHHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1s4;s1;s3s10;s2s5;s2;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4317.inp" -scrdir="/scratch/" chk=000104994-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 000104994 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.002027 0.000571 0.003391 0.001230 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.361939e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 644.8670570503 130 308 130 41 41 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10839999999996 AuxInfo=1/0/N:11,10,12,9,6,8,7,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.2,11.2/rA:17NNN2N2N2C3C3C3C3C3C3C3HHHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1s4;s1;s3s10;s2s5;s2;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.756526 0.000000 2.309726 3.328359 0.000000 2.406817 3.577473 4.239931 0.000000 4.115577 2.288925 4.877612 2.490146 0.000000 2.391160 1.387179 2.556173 2.477445 2.322934 0.000000 1.438227 2.579287 1.353676 2.909645 3.656399 1.416709 0.000000 2.721113 2.243526 3.790339 1.386247 1.404418 1.427082 2.468521 0.000000 1.409728 4.108196 3.639021 1.324004 3.642088 2.765790 2.495313 2.306497 0.000000 1.406374 4.841341 2.324365 3.754158 5.496980 3.571089 2.270675 4.114322 2.569776 0.000000 2.237065 4.602932 1.403340 4.598402 5.822268 3.592113 2.181579 4.556973 3.630011 1.398779 0.000000 4.528337 1.405239 4.618046 3.525766 1.344361 2.239686 3.645140 2.176655 4.450295 5.793347 5.794131 0.000000 4.327094 1.019853 3.313586 4.528227 3.267127 2.150068 2.972320 3.234864 4.911722 5.211302 4.696317 2.181342 0.000000 2.134834 5.200300 4.443381 2.097460 4.571762 3.857001 3.453091 3.315181 1.092798 2.834503 4.126949 5.486492 6.000067 0.000000 2.188469 5.851323 3.388206 4.234968 6.271232 4.532676 3.311323 4.867269 2.927709 1.086076 2.272970 6.711724 6.274407 2.769186 0.000000 3.298492 5.495216 2.169770 5.679624 6.869927 4.600021 3.213935 5.630956 4.668151 2.232733 1.088059 6.755596 5.445117 5.063242 2.784470 0.000000 5.605383 2.189044 5.515592 4.546469 2.159875 3.276819 4.654378 3.234272 5.526181 6.846635 6.761581 1.087307 2.609607 6.549433 7.783879 7.679418 0.000000 C7H5N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10839999999996 AuxInfo=1/0/N:11,10,12,9,6,8,7,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.2,11.2/rA:17NNN2N2N2C3C3C3C3C3C3C3HHHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1s4;s1;s3s10;s2s5;s2;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 2.2109688 0.8526500 0.6153450 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= 3403 NPrTT= 18033 LenC2= 3242 LenP2D= 11940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.40D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -542.671993621308 -542.608815818499 0.063177802810 -542.779043733910 -0.170227915411 -542.784392770275 -0.005349036365 -542.789608138000 -0.005215367725 -542.791304515447 -0.001696377446 -542.791394731489 -0.000090216042 -542.791397794700 -0.000003063211 -542.791398794290 -0.000000999591 -542.791341360434 0.000057433857 -542.791341407442 -0.000000047008 -542.791341486965 -0.000000079524 -542.791341586548 -0.000000099582 -542.791341592999 -0.000000006451 -542.791341593178 -0.000000000180 -542.791341593214 -0.000000000035 -542.791341593217 -0.000000000004 -542.791341593 17 5.404591503190e+02 -2.553391526449e+03 8.252739774869e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451906. IVT= 71056 IEndB= 71056 NGot= 402653184 MDV= 366325259 LenX= 366325259 LenY= 366307918 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= 8515 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386115. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.76D-15 1.85D-09 XBig12= 4.72D+02 1.54D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.76D-15 1.85D-09 XBig12= 1.19D+02 1.82D+00. 51 vectors produced by pass 2 Test12= 6.76D-15 1.85D-09 XBig12= 1.08D+00 1.63D-01. 51 vectors produced by pass 3 Test12= 6.76D-15 1.85D-09 XBig12= 1.17D-03 4.71D-03. 45 vectors produced by pass 4 Test12= 6.76D-15 1.85D-09 XBig12= 2.81D-07 7.12D-05. 12 vectors produced by pass 5 Test12= 6.76D-15 1.85D-09 XBig12= 2.19D-11 5.15D-07. 2 vectors produced by pass 6 Test12= 6.76D-15 1.85D-09 XBig12= 1.80D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 263 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.364 1.934 109.774 0.006 0.000 42.613 356.834 -9.540 262.417 0.015 -0.001 64.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT489.600S Fri Aug 4 18:42:18 2017 -14.09603 -14.08224 -14.02481 -14.01023 -14.00745 -9.99591 -9.99391 -9.98226 -9.97600 -9.97326 -9.95310 -9.94279 -0.97743 -0.95802 -0.89270 -0.83229 -0.82040 -0.74037 -0.69326 -0.63372 -0.60249 -0.58295 -0.57030 -0.54504 -0.49609 -0.47558 -0.45337 -0.44341 -0.43189 -0.40814 -0.40190 -0.39732 -0.38962 -0.34739 -0.28976 -0.27911 -0.25138 -0.23880 -0.23871 -0.22702 -0.20541 -0.07602 -0.06815 -0.01894 0.00423 0.03644 0.07859 0.08094 0.08479 0.09435 0.10725 0.11914 0.12469 0.13950 0.15475 0.16676 0.20479 0.21182 0.22014 0.22109 0.23924 0.26205 0.26375 0.26677 0.27836 0.29345 0.29611 0.30174 0.31082 0.32907 0.33254 0.34878 0.35747 0.36576 0.37064 0.38964 0.39964 0.40305 0.42450 0.43858 0.46838 0.48241 0.51132 0.53315 0.53728 0.56068 0.56367 0.57346 0.59280 0.59407 0.62527 0.63105 0.65454 0.65884 0.70646 0.72717 0.74748 0.76198 0.79638 0.81004 0.82622 0.84977 0.89014 0.90914 0.93503 0.97597 1.00181 1.08528 1.11153 1.13510 1.15783 1.19635 1.29883 1.32222 1.37308 1.41290 1.48450 1.52601 22.31921 22.40612 22.42489 22.47698 22.58087 22.61264 22.68392 31.41258 31.45509 31.48512 31.52962 31.55643 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N N N C C C C C C C H H H H H -0.206049 -0.388465 -0.092544 0.053161 -0.026808 0.181305 0.175201 -0.137884 -0.229295 -0.166287 -0.320303 -0.223593 0.334352 0.253708 0.264893 0.260935 0.267675 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N N C C C C C C C -0.206049 -0.054113 -0.092544 0.053161 -0.026808 0.181305 0.175201 -0.137884 0.024413 0.098606 -0.059368 0.044081 0.00000 8.55233387e-01 -8.70676542e-01 -5.25164553e-05 1.66364401e+02 1.93370218e+00 1.09774426e+02 6.26100917e-03 -3.13912078e-04 4.26129094e+01 -0.0006 -0.0004 0.0001 8.6168 11.6277 18.3533 132.0046 179.0300 267.1882 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 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|A|A|A 132.0032 179.0281 267.1872 281.9393 331.7139 462.1329 499.2398 554.6537 597.6728 617.8361 623.5425 661.1441 671.9499 693.1605 724.0752 768.6187 801.6321 808.3047 856.0541 871.5866 884.4743 909.5877 1017.8523 1049.3905 1058.7863 1092.7024 1143.9350 1209.2797 1247.6103 1253.9377 1304.1331 1317.8528 1330.9309 1367.6362 1376.0205 1434.1931 1447.5764 1471.8783 1507.0455 1670.3773 3173.1967 3226.8780 3244.9727 3257.0759 3584.7479 5.6085 6.1466 4.5958 5.3844 6.2546 6.8586 8.9739 4.1125 6.3929 3.3285 3.9139 1.1567 9.0779 6.8719 1.3379 6.2172 7.1319 1.5838 1.4411 1.3752 7.0285 7.9952 4.2232 2.6012 1.6353 2.6924 2.5079 2.9991 2.3466 3.2499 3.8957 2.4957 3.4872 2.8746 2.3279 3.7794 4.0144 4.7799 6.9835 10.4423 1.0931 1.0924 1.0991 1.1067 1.0826 0.0576 0.1161 0.1933 0.2522 0.4055 0.8630 1.3178 0.7454 1.3455 0.7486 0.8966 0.2979 2.4150 1.9453 0.4133 2.1640 2.7003 0.6097 0.6222 0.6155 3.2395 3.8974 2.5779 1.6877 1.0801 1.8941 1.9336 2.5840 2.1520 3.0108 3.9037 2.5538 3.6395 3.1679 2.5969 4.5802 4.9562 6.1011 9.3450 17.1662 6.4847 6.7019 6.8186 6.9174 8.1968 0.7887 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