Gaussian 09 GINC-KIMIK2025 CBGUSER 000268864 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.08979999999997 0 1 AuxInfo=1/0/N:8,10,7,11,9,12,5,6,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.1,12.1/rA:20O1O1NN2NNC3CC3C3C3C3HHHHHHHH/rB:;;;;;s3;s7;s4s7;s3s4;s1s5s8;s2s6s9;s8;s8;s3;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9399.inp" -scrdir="/scratch/" chk=000268864.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 1 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 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 R20 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 12 7 10 15 9 10 11 17 18 12 19 20 8 9 11 13 14 12 16 1.2201 1.2324 1.3985 1.418 1.0074 1.4024 1.3441 1.3806 1.0227 1.0081 1.3828 1.0098 1.0079 1.4752 1.4063 1.5302 1.1125 1.1209 1.4749 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 7 7 10 9 11 11 17 12 12 19 3 3 8 7 7 7 11 11 13 4 4 7 3 3 4 1 1 5 2 2 6 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 10 15 15 10 17 18 18 19 20 20 8 9 9 11 13 14 13 14 14 7 12 12 4 16 16 5 8 8 6 9 9 107.0524 125.7062 127.1648 106.4058 121.9766 120.2604 117.1076 122.1429 119.9917 117.4288 123.9323 105.8976 130.1701 110.2515 112.512 109.5157 108.5569 110.5311 105.3742 110.0687 123.6704 126.2365 110.5724 123.109 126.3186 122.4124 122.2494 115.3313 119.9509 122.5099 117.5305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 15 15 7 7 15 15 10 10 9 9 17 17 18 18 19 19 20 20 3 3 3 9 9 9 3 3 8 8 7 7 13 13 14 14 4 4 7 7 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 9 9 10 10 11 11 11 11 12 12 12 12 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 8 9 8 9 4 16 4 16 7 12 3 16 1 8 1 8 2 9 2 9 11 13 14 11 13 14 4 12 4 12 1 5 1 5 1 5 2 6 2 6 179.8222 -0.1621 -3.18 176.8357 -0.2057 179.8768 -177.1466 2.936 -0.5918 177.7098 0.4845 -179.6013 173.9919 -6.9389 3.5406 -177.3901 175.9878 -5.0572 3.767 -177.278 87.0246 -34.315 -151.1472 -92.9952 145.6652 28.8331 0.4644 -177.7831 -179.5185 2.2339 -95.5292 85.3999 28.1362 -150.9347 143.2458 -35.8251 -165.0533 16.0203 12.9687 -165.9577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3708 LenP2D= 13212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.36D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00833 0.01275 0.01524 0.01542 0.01580 0.01757 0.01856 0.01904 0.01965 0.01984 0.02153 0.03513 0.03691 0.05887 0.06183 0.06977 0.09932 0.14279 0.15029 0.15984 0.15997 0.16030 0.16059 0.16357 0.21553 0.22848 0.23729 0.24877 0.24964 0.25692 0.26498 0.29281 0.29546 0.31522 0.32289 0.34522 0.35913 0.36098 0.38295 0.40700 0.43317 0.44061 0.45082 0.46058 0.46233 0.46316 0.46469 0.48124 0.49013 0.54680 0.66076 0.77596 0.93936 RFO step: Lambda=-1.40316624D-06. 1 2 3 0.00138550 0.00000139 0.00000000 0.00000202 0.00000154 0.00000154 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A31 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 2.39446 2.42686 2.64066 2.63634 1.92836 2.66967 2.53405 2.59355 1.96025 1.92742 2.59502 1.93174 1.92377 2.83467 2.65831 2.94084 2.08378 2.08413 2.79297 2.05404 1.89559 2.17848 2.20873 1.83962 2.08972 2.07158 2.11602 2.06936 2.08963 2.12266 2.15221 1.82073 2.31025 1.95921 1.93710 1.89741 1.86225 1.90629 1.90059 1.93322 2.11532 2.23456 1.93542 2.15104 2.19672 2.18378 2.11954 1.97985 2.14319 2.14845 1.99150 3.13015 -0.01239 -0.03957 3.10108 0.00187 -3.13992 -3.11098 0.03042 -0.01777 3.11123 0.00953 -3.13186 3.04816 -0.08836 0.02127 -3.11525 3.10301 -0.02906 0.02005 -3.11202 1.65654 -0.42579 -2.51577 -1.48382 2.71704 0.62707 0.01863 -3.10929 -3.12403 0.03123 -1.74488 1.39184 0.38074 -2.76572 2.43254 -0.71391 -2.98721 0.14483 0.13943 -3.01172 0.00035 0.00018 0.00005 -0.00005 0.00000 -0.00003 -0.00004 0.00002 0.00009 0.00002 -0.00005 0.00008 0.00002 0.00008 -0.00007 0.00011 -0.00001 0.00000 -0.00007 0.00001 0.00007 -0.00004 -0.00003 -0.00009 -0.00002 0.00000 0.00003 -0.00010 0.00003 0.00007 0.00009 -0.00015 0.00006 0.00015 -0.00012 0.00001 0.00005 -0.00015 0.00005 0.00016 0.00002 -0.00019 0.00001 -0.00001 0.00000 0.00003 0.00006 -0.00008 0.00018 -0.00009 -0.00009 0.00006 0.00010 0.00002 0.00006 -0.00003 -0.00003 0.00001 0.00001 0.00012 0.00001 -0.00006 -0.00005 0.00002 0.00007 -0.00002 0.00002 0.00005 0.00007 0.00001 0.00003 0.00011 0.00003 0.00002 0.00005 -0.00003 -0.00004 -0.00014 -0.00002 -0.00009 0.00003 0.00005 0.00001 0.00003 -0.00002 0.00004 0.00000 0.00012 0.00010 -0.00002 -0.00003 0.00016 0.00022 0.00001 -0.00002 0.00000 -0.00004 0.00016 0.00008 -0.00014 -0.00003 0.00008 0.00008 -0.00007 0.00001 -0.00002 -0.00020 -0.00004 -0.00010 0.00004 0.00000 -0.00006 0.00002 0.00000 0.00005 -0.00018 0.00006 0.00002 -0.00009 0.00006 0.00001 0.00057 0.00014 -0.00071 -0.00103 0.00041 -0.00034 0.00045 0.00009 0.00048 -0.00007 0.00033 -0.00031 -0.00002 0.00006 -0.00004 0.00013 0.00013 -0.00029 0.00016 -0.00034 0.00018 0.00122 0.00222 -0.00012 0.00088 -0.00086 -0.00122 0.00051 0.00014 0.00238 -0.00061 -0.00091 -0.00053 -0.00144 0.00033 -0.00045 0.00132 -0.00009 -0.00029 0.00017 -0.00003 -0.00128 -0.00144 -0.00206 -0.00259 -0.00275 -0.00337 -0.00284 0.00039 -0.00171 0.00152 0.00380 0.00210 0.00398 0.00228 0.00483 0.00314 0.00295 0.00315 -0.00059 -0.00038 0.00016 -0.00003 0.00004 -0.00011 0.00001 0.00002 -0.00024 -0.00013 0.00039 0.00008 -0.00025 0.00003 0.00012 0.00014 -0.00009 0.00063 0.00002 0.00012 -0.00020 0.00003 0.00032 -0.00020 -0.00012 -0.00039 0.00004 -0.00006 0.00019 -0.00050 0.00013 0.00045 -0.00040 -0.00061 0.00101 0.00163 -0.00092 0.00036 -0.00012 -0.00082 -0.00019 0.00060 -0.00047 -0.00014 0.00010 -0.00010 0.00000 -0.00014 -0.00009 0.00024 0.00027 0.00026 -0.00053 0.00044 0.00082 0.00056 0.00093 -0.00021 0.00021 -0.00033 0.00010 0.00102 0.00089 -0.00049 -0.00093 0.00143 0.00048 -0.00024 -0.00118 0.00228 0.00240 0.00072 0.00083 0.00349 0.00318 0.00374 0.00301 0.00269 0.00326 -0.00113 -0.00100 -0.00072 -0.00058 -0.00326 -0.00235 -0.00348 -0.00258 -0.00420 -0.00330 0.00009 -0.00003 -0.00005 -0.00017 0.00032 0.00018 0.00005 -0.00014 0.00001 -0.00002 -0.00008 -0.00005 0.00025 0.00005 -0.00018 0.00011 0.00006 0.00015 -0.00011 0.00042 -0.00002 0.00002 -0.00016 0.00002 0.00026 -0.00017 -0.00012 -0.00034 -0.00014 -0.00001 0.00021 -0.00059 0.00019 0.00046 0.00017 -0.00047 0.00030 0.00060 -0.00051 0.00001 0.00033 -0.00073 0.00029 0.00053 -0.00013 -0.00044 0.00008 -0.00005 -0.00004 -0.00001 0.00005 -0.00005 0.00043 -0.00008 -0.00035 0.00166 0.00303 0.00044 0.00181 -0.00107 -0.00101 0.00018 0.00024 0.00340 0.00029 -0.00139 -0.00146 -0.00001 0.00081 -0.00069 0.00014 0.00219 0.00211 0.00089 0.00080 0.00222 0.00174 0.00169 0.00042 -0.00006 -0.00011 -0.00398 -0.00061 -0.00243 0.00094 0.00054 -0.00025 0.00049 -0.00030 0.00063 -0.00016 0.00304 0.00313 -0.00064 -0.00055 2.39478 2.42705 2.64071 2.63620 1.92837 2.66965 2.53396 2.59351 1.96049 1.92746 2.59485 1.93185 1.92382 2.83482 2.65819 2.94126 2.08376 2.08415 2.79281 2.05406 1.89585 2.17830 2.20861 1.83928 2.08959 2.07157 2.11623 2.06877 2.08982 2.12312 2.15237 1.82026 2.31055 1.95981 1.93659 1.89742 1.86259 1.90556 1.90088 1.93375 2.11519 2.23411 1.93551 2.15099 2.19669 2.18378 2.11959 1.97980 2.14362 2.14837 1.99116 3.13181 -0.00935 -0.03913 3.10289 0.00080 -3.14093 -3.11080 0.03066 -0.01437 3.11152 0.00814 -3.13332 3.04815 -0.08755 0.02059 -3.11511 3.10520 -0.02695 0.02094 -3.11121 1.65875 -0.42405 -2.51408 -1.48340 2.71698 0.62695 0.01465 -3.10990 -3.12646 0.03218 -1.74435 1.39159 0.38123 -2.76602 2.43317 -0.71407 -2.98418 0.14795 0.13879 -3.01227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000348 0.000081 0.005757 0.001385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.364836e-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 R20 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 12 7 10 15 9 10 11 17 18 12 19 20 8 9 11 13 14 12 16 1.2671 1.2842 1.3974 1.3951 1.0204 1.4127 1.341 1.3724 1.0373 1.0199 1.3732 1.0222 1.018 1.5 1.4067 1.5562 1.1027 1.1029 1.478 1.0869 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A31 7 7 10 9 11 11 17 12 12 19 3 3 8 7 7 7 11 11 13 4 4 7 3 3 4 1 1 5 2 2 6 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 10 15 15 10 17 18 18 19 20 20 8 9 9 11 13 14 13 14 14 7 12 12 4 16 16 5 8 8 6 9 9 108.6096 124.8174 126.5511 105.4023 119.7323 118.6926 121.239 118.5653 119.727 121.6194 123.3123 104.32 132.3676 112.2547 110.9876 108.7135 106.6993 109.2226 108.8957 110.7655 121.1992 128.0308 110.8915 123.2454 125.8631 125.1216 121.4407 113.437 122.7958 123.0972 114.1046 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 D32 D33 D34 D35 D36 D37 D38 D39 10 10 15 15 7 7 15 15 10 10 9 9 17 17 18 18 19 19 20 20 3 3 3 9 9 9 3 3 8 8 7 7 13 13 14 14 4 4 7 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 7 7 7 7 10 10 10 10 9 9 10 10 11 11 11 11 12 12 12 12 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 8 9 8 9 4 16 4 16 7 12 3 16 1 8 1 8 2 9 2 9 11 13 14 11 13 14 4 12 4 12 1 5 1 5 1 5 2 6 2 179.3444 -0.7098 -2.2672 177.6787 0.107 -179.9041 -178.246 1.7429 -1.0181 178.2605 0.5462 -179.4424 174.6468 -5.0625 1.2189 -178.4904 177.7892 -1.6652 1.1491 -178.3053 94.9125 -24.3962 -144.1428 -85.0165 155.6748 35.9282 1.0673 -178.1493 -178.9939 1.7895 -99.9745 79.7468 21.8147 -158.464 139.3744 -40.9043 -171.1547 8.2979 7.9889 -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 = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:8,10,7,11,9,12,5,6,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.1,12.1/rA:20O1O1NN2NNC3CC3C3C3C3HHHHHHHH/rB:;;;;;s3;s7;s4s7;s3s4;s1s5s8;s2s6s9;s8;s8;s3;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.694433 0.000000 3.669123 4.298314 0.000000 5.245834 3.644457 2.270817 0.000000 2.280524 2.937321 4.244750 4.850516 0.000000 6.375255 2.265574 4.649140 2.911345 4.918527 0.000000 3.240646 2.980208 1.398466 2.301729 3.181294 3.763586 0.000000 2.413051 3.061423 2.536736 3.746459 2.460800 4.575835 1.475178 0.000000 4.373283 2.376565 2.238509 1.402379 3.673432 2.443985 1.406334 2.613502 0.000000 4.887619 4.561621 1.418000 1.344054 5.100358 4.212384 2.264830 3.689460 2.199515 0.000000 1.220134 3.489938 3.315617 4.518508 1.380642 5.267473 2.465847 1.530209 3.443380 4.436355 0.000000 5.020473 1.232423 3.674796 2.536829 3.634217 1.382840 2.570087 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13243 0.85929 0.97055 0.82571 1.08968 1.15743 1.16878 0.28563 0.34335 0.39842 1.13237 0.85936 0.95939 0.85153 1.16715 1.20220 1.06077 0.32667 0.34206 0.39404 1.15922 0.83106 0.83829 0.72894 1.01867 0.99678 1.08944 0.20338 0.15223 0.38675 1.15980 0.83030 0.88651 0.76346 1.08230 0.91359 0.91326 0.29933 -0.04185 0.29091 1.15914 0.83127 0.82944 0.71911 1.06184 1.00942 1.07455 0.32863 0.24193 0.35844 1.15911 0.83129 0.82709 0.72666 0.98418 0.99933 1.16822 0.19880 0.20427 0.52159 1.17437 0.81402 0.76131 0.30473 0.92071 0.79885 0.84933 -0.04229 -0.07133 0.13850 1.17416 0.81419 0.72167 0.69713 0.87779 0.95144 0.89437 0.09113 0.25102 0.15090 1.17426 0.81404 0.75371 0.43456 0.86228 0.89177 0.86938 0.09764 -0.00691 0.20846 1.17440 0.81428 0.77637 0.42710 0.79273 0.94457 0.83176 0.12434 0.14019 0.20112 1.17454 0.81410 0.79365 0.22111 0.84425 0.83039 0.81697 0.10752 0.06275 0.13380 1.17449 0.81395 0.79420 0.21082 0.84532 0.91924 0.74799 0.01736 0.14008 0.14608 0.50362 0.25646 0.49597 0.23255 0.49218 0.18052 0.51310 0.22121 0.47455 0.14738 0.49713 0.18433 0.49052 0.16807 0.49462 0.17764 2.7272 1.0032 0.3356 2.9252 -76.4808 -57.1761 -68.1522 0.0764 -0.9554 5.3992 -9.2111 10.0936 -0.8825 0.0764 -0.9554 5.3992 89.8421 43.2985 -5.5519 21.1838 -48.0164 -10.9699 -6.8961 -0.4721 -13.3981 -6.4572 -1570.0744 -775.9946 -177.6635 25.7476 47.0998 -3.9533 12.5778 50.5061 -2.0929 -322.9289 -261.6536 -181.2262 37.1227 5.4195 15.1487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:8,10,7,11,9,12,5,6,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.1,12.1/rA:20O1O1NN2NNC3CC3C3C3C3HHHHHHHH/rB:;;;;;s3;s7;s4s7;s3s4;s1s5s8;s2s6s9;s8;s8;s3;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.772211 0.000000 3.886158 4.357071 0.000000 5.398322 3.696120 2.253592 0.000000 2.343098 2.838023 4.297525 4.845037 0.000000 6.397044 2.333554 4.555584 2.776707 4.794039 0.000000 3.372489 3.049874 1.397377 2.320307 3.165542 3.741006 0.000000 2.466677 3.188518 2.550525 3.797115 2.450401 4.662114 1.500041 0.000000 4.468127 2.430356 2.214475 1.412730 3.609289 2.393317 1.406715 2.659500 0.000000 5.076225 4.615077 1.395091 1.340961 5.133879 4.085697 2.267853 3.707263 2.190953 0.000000 1.267095 3.523997 3.447883 4.605458 1.372448 5.258992 2.537743 1.556224 3.481422 4.546773 0.000000 5.090423 1.284241 3.664749 2.518618 3.534839 1.373227 2.593273 3.328788 1.477979 3.600072 3.920357 0.000000 2.566202 4.246552 2.705984 4.422654 3.320657 5.619869 2.156600 1.102691 3.488925 4.034578 2.150339 4.330179 0.000000 3.258819 2.702942 3.362062 4.170041 2.600994 4.430183 2.127913 1.102876 2.874623 4.344999 2.183650 3.110810 1.794419 0.000000 3.747000 5.194189 1.020444 3.232618 4.700235 5.567175 2.149952 2.834794 3.203254 2.164074 3.620739 4.621275 2.608913 3.769501 0.000000 5.859130 5.675116 2.188696 2.165053 6.130271 4.926296 3.305519 4.684910 3.250664 1.086950 5.479238 4.609339 4.873466 5.374179 2.600366 0.000000 3.253806 1.843411 4.334651 4.460024 1.037317 3.938606 3.042002 2.562668 3.138148 4.992839 2.090877 2.715013 3.589966 2.383764 4.921260 6.044289 0.000000 2.595063 3.588058 5.097599 5.612593 1.019944 5.476149 4.075341 3.398408 4.463128 5.892404 2.065923 4.318701 4.173370 3.596129 5.440869 6.838162 1.792679 0.000000 6.806556 3.232625 4.420684 2.325242 5.456461 1.022233 3.907764 5.070301 2.506797 3.658954 5.755351 2.067161 5.939961 4.990195 5.438328 4.338360 4.701096 6.145969 0.000000 7.045441 2.581122 5.534118 3.789570 5.205613 1.018014 4.625368 5.378860 3.338326 5.101977 5.866628 2.075697 6.376654 5.010230 6.537188 5.932353 4.265273 5.800265 1.781146 0.000000 1.2882410 0.8012627 0.5332538 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3702 LenP2D= 13191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.39D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -601.948234575203 -601.778123802404 0.170110772798 -602.095908401463 -0.317784599058 -602.138067353084 -0.042158951622 -602.195076372511 -0.057009019426 -602.201098906218 -0.006022533707 -602.202195490107 -0.001096583890 -602.202252546095 -0.000057055987 -602.202265376657 -0.000012830562 -602.202267429170 -0.000002052513 -602.202216437980 0.000050991190 -602.202216557420 -0.000000119440 -602.202216571770 -0.000000014350 -602.202216626654 -0.000000054884 -602.202216633241 -0.000000006587 -602.202216633388 -0.000000000147 -602.202216633417 -0.000000000029 -602.202216633414 0.000000000003 -602.202216633 18 5.999183124213e+02 -2.801464074971e+03 9.029596625753e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07297030e+00 3.94671572e-01 1.32040562e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.048002402 0.049440884 -0.011692401 -0.053344948 -0.042814445 0.012289300 0.024034100 -0.015480467 -0.009906561 0.006521554 0.006881616 -0.002783056 0.011572003 -0.004385496 0.004101442 0.001636995 0.011622252 -0.002700465 0.007688384 0.003944969 0.000295770 -0.002681949 -0.011702849 0.024426623 0.000146605 0.009324722 -0.001273573 -0.011674244 -0.008988567 0.006835038 0.027316028 -0.048006982 0.004624776 0.046618034 0.027157021 -0.009001097 0.000283441 0.000219238 -0.007467457 -0.001414266 0.007369999 -0.009070853 -0.007800921 0.008071820 0.002598661 0.001789555 0.003752691 -0.001501607 0.006777392 0.000815787 0.006582530 -0.010129571 0.002487422 -0.006440486 0.003686088 0.010840193 -0.000919636 -0.003021879 -0.010549810 0.001003052 0.053344948 0.017849149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -602.214068230845 -602.214160948289 -0.000092717444 -602.214160448822 0.000000499467 -602.214161639554 -0.000001190731 -602.214161834146 -0.000000194592 -602.214161885749 -0.000000051603 -602.214161887024 -0.000000001275 -602.214161887214 -0.000000000189 -602.214161887238 -0.000000000025 -602.214161887240 -0.000000000002 -602.214161887 10 5.995337076974e+02 -2.792581510484e+03 8.987224447330e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.744956 -18.727980 -14.078706 -14.025222 -14.013564 -14.003192 -10.019283 -10.001157 -9.977538 -9.972913 -9.943307 -9.925779 -0.962764 -0.949083 -0.937566 -0.841405 -0.820616 -0.815732 -0.735289 -0.667997 -0.612656 -0.580754 -0.538200 -0.529792 -0.505367 -0.492125 -0.474575 -0.436260 -0.427311 -0.420251 -0.408604 -0.397592 -0.368039 -0.365041 -0.358300 -0.336500 -0.328226 -0.272498 -0.249150 -0.239163 -0.231544 -0.221081 -0.217425 -0.194824 -0.067211 -0.037855 -0.014301 0.039249 0.052081 0.070457 0.079966 0.095103 0.109353 0.118505 0.118732 0.139443 0.146519 0.159806 0.174293 0.183131 0.207278 0.220884 0.231802 0.244218 0.253320 0.266455 0.279043 0.282239 0.298960 0.305847 0.311519 0.326135 0.346186 0.352354 0.359501 0.362896 0.405286 0.415361 0.425138 0.446654 0.453810 0.457081 0.467697 0.477740 0.492001 0.508370 0.526239 0.538914 0.551967 0.563548 0.577118 0.590239 0.616944 0.650252 0.696666 0.697710 0.729305 0.766753 0.789774 0.794300 0.822283 0.841837 0.849765 0.857576 0.888448 0.922246 0.945743 0.951707 0.972684 1.036781 1.051881 1.066996 1.101775 1.105433 1.134711 1.170599 1.188633 1.261956 1.331510 1.365969 1.405290 1.473279 1.657636 1.702653 22.310522 22.452415 22.486822 22.554249 22.625494 22.687800 31.416519 31.451008 31.473779 31.539444 41.547922 41.553699 29.118005 29.118013 22.044488 22.045495 22.046927 22.045443 15.957594 15.958944 15.955605 15.955841 15.952931 15.955081 1.899726 2.379958 2.504962 2.108155 2.129297 2.132650 1.672504 1.680060 1.615605 1.724458 1.662879 1.671539 1.490660 1.484111 1.401479 1.438894 1.576340 1.409004 1.605040 1.333745 1.476145 2.271019 1.344298 2.230112 1.604734 1.699527 1.903644 1.902790 1.719373 2.140600 2.158244 2.240932 1.985589 1.884949 2.154842 1.339461 2.086875 1.418341 1.388378 1.445377 1.504959 1.463404 1.532933 1.377746 1.328624 1.162073 1.681568 1.747055 1.285707 1.976803 1.820367 1.456960 1.430157 1.368850 1.356185 1.543094 2.107552 1.665625 1.782447 1.887462 1.986666 1.774103 1.790922 2.131693 2.411550 2.518105 1.612110 2.890597 2.340559 2.431456 2.133724 2.843483 2.673035 2.756095 2.640503 2.401561 2.226886 2.019242 2.436491 2.366359 2.164437 2.153076 2.718113 2.305692 2.568544 2.707833 2.830447 2.695163 2.693587 2.831367 2.790647 2.655795 2.688140 2.646113 3.073584 3.049120 2.982752 2.860667 2.952552 2.827210 2.752344 2.749301 2.795258 2.719020 2.769579 3.149712 3.382655 3.346089 3.575506 4.168696 5.109953 5.146885 57.413882 57.399830 57.401397 57.397437 57.391885 57.393411 80.073932 80.073810 80.073009 80.069719 105.846460 105.844398 5.995337076974D+02 PT1021S Thu Mar 1 00:52:42 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N C C C C C C H H H H H H H H -0.231251 -0.295525 -0.404775 -0.097614 -0.613785 -0.620533 0.351810 -0.623800 -0.099195 -0.226869 0.200919 0.190464 0.239924 0.271477 0.327301 0.265683 0.378078 0.318542 0.341408 0.327743 0.00000 -14.00319 -10.01928 -10.00116 -9.97754 -9.97291 -9.94331 -9.92578 -0.96276 -0.94908 -0.93757 -0.84141 -0.82062 -0.81573 -0.73529 -0.66800 -0.61266 -0.58075 -0.53820 -0.52979 -0.50537 -0.49213 -0.47457 -0.43626 -0.42731 -0.42025 -0.40860 -0.39759 -0.36804 -0.36504 -0.35830 -0.33650 -0.32823 -0.27250 -0.24915 -0.23916 -0.23154 -0.22108 -0.21742 -0.19482 -0.06721 -0.03785 -0.01430 0.03925 0.05208 0.07046 0.07997 0.09510 0.10935 0.11850 0.11873 0.13944 0.14652 0.15981 0.17429 0.18313 0.20728 0.22088 0.23180 0.24422 0.25332 0.26646 0.27904 0.28224 0.29896 0.30585 0.31152 0.32614 0.34619 0.35235 0.35950 0.36290 0.40529 0.41536 0.42514 0.44665 0.45381 0.45708 0.46770 0.47774 0.49200 0.50837 0.52624 0.53891 0.55197 0.56355 0.57712 0.59024 0.61694 0.65025 0.69667 0.69771 0.72931 0.76675 0.78977 0.79430 0.82228 0.84184 0.84977 0.85758 0.88845 0.92225 0.94574 0.95171 0.97268 1.03678 1.05188 1.06700 1.10178 1.10543 1.13471 1.17060 1.18863 1.26196 1.33151 1.36597 1.40529 1.47328 1.65764 1.70265 22.31052 22.45241 22.48682 22.55425 22.62549 22.68780 31.41652 31.45101 31.47378 31.53944 41.54792 41.55370 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74496 -18.72798 -14.07871 -14.02522 -14.01356 -14.00319 -10.01928 -10.00116 -9.97754 -9.97291 -9.94331 -9.92578 -0.96276 -0.94908 -0.93757 -0.84141 -0.82062 -0.81573 -0.73529 -0.66800 -0.61266 -0.58075 -0.53820 -0.52979 -0.50537 -0.49213 -0.47457 -0.43626 -0.42731 -0.42025 -0.40860 -0.39759 -0.36804 -0.36504 -0.35830 -0.33650 -0.32823 -0.27250 -0.24915 -0.23916 -0.23154 -0.22108 -0.21742 -0.19482 -0.06721 -0.03785 -0.01430 0.03925 0.05208 0.07046 0.07997 0.09510 0.10935 0.11850 0.11873 0.13944 0.14652 0.15981 0.17429 0.18313 0.20728 0.22088 0.23180 0.24422 0.25332 0.26646 0.27904 0.28224 0.29896 0.30585 0.31152 0.32614 0.34619 0.35235 0.35950 0.36290 0.40529 0.41536 0.42514 0.44665 0.45381 0.45708 0.46770 0.47774 0.49200 0.50837 0.52624 0.53891 0.55197 0.56355 0.57712 0.59024 0.61694 0.65025 0.69667 0.69771 0.72931 0.76675 0.78977 0.79430 0.82228 0.84184 0.84977 0.85758 0.88845 0.92225 0.94574 0.95171 0.97268 1.03678 1.05188 1.06700 1.10178 1.10543 1.13471 1.17060 1.18863 1.26196 1.33151 1.36597 1.40529 1.47328 1.65764 1.70265 22.31052 22.45241 22.48682 22.55425 22.62549 22.68780 31.41652 31.45101 31.47378 31.53944 41.54792 41.55370 -0.00001 0.58057 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00765 -0.00073 -0.10955 -0.00848 -0.00286 0.05449 0.00908 0.01629 0.00813 0.00035 0.02804 -0.01100 0.01100 0.00331 -0.01940 -0.02307 -0.00782 0.00131 0.01904 -0.01805 -0.01414 -0.02186 -0.00324 -0.04714 -0.00795 0.00125 -0.00022 -0.00008 -0.00102 -0.00027 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0.83942 0.72429 1.01807 0.99738 1.09376 0.18923 0.15735 0.39273 1.15981 0.83029 0.88580 0.77281 1.07733 0.91847 0.91242 0.29135 -0.03209 0.29871 1.15916 0.83125 0.82964 0.73040 1.06144 1.00172 1.07272 0.33034 0.22838 0.36117 1.15912 0.83129 0.82723 0.73238 0.99104 1.00452 1.14930 0.21111 0.20994 0.49501 1.17439 0.81404 0.76101 0.31266 0.91924 0.79524 0.84368 -0.05887 -0.06977 0.14199 1.17419 0.81418 0.72359 0.69610 0.86460 0.95273 0.89384 0.08858 0.25683 0.15464 1.17427 0.81404 0.75236 0.45147 0.85823 0.89089 0.86876 0.07486 -0.01773 0.21510 1.17437 0.81430 0.77584 0.42315 0.80298 0.94573 0.83260 0.12099 0.13996 0.19851 1.17461 0.81414 0.79209 0.23870 0.82838 0.82725 0.80231 0.10515 0.06153 0.14710 1.17454 0.81397 0.79165 0.23530 0.83567 0.90883 0.74086 0.02062 0.13692 0.14956 0.50778 0.25613 0.50392 0.22440 0.48712 0.18202 0.51063 0.22476 0.46162 0.14799 0.49083 0.18867 0.47947 0.16362 0.48843 0.17940 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N C C C C C C H H H H H H H H -0.267725 -0.338167 -0.402499 -0.114919 -0.606218 -0.610938 0.366400 -0.619283 -0.082240 -0.228436 0.208744 0.192074 0.236088 0.271674 0.330862 0.264610 0.390398 0.320494 0.356917 0.332165 0.00000 1.34640574e+00 5.97800099e-01 1.63639767e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4222 1.5195 0.4159 3.7674 -78.5603 -57.2849 -68.6244 0.8438 -2.8214 6.3078 -10.4038 10.8717 -0.4678 0.8438 -2.8214 6.3078 100.7305 53.0497 -6.2193 21.3051 -44.6300 -8.7551 -3.7226 1.3026 -13.4072 -6.1254 -1668.3003 -790.8927 -177.0073 23.6164 25.0142 -8.6305 14.2495 49.9450 -13.7212 -321.7215 -267.9714 -181.0265 37.5128 3.0228 8.6886 0 -602.2141619 8.732E-9 1.28E-4 -7.7349797,8.0828068,-0.3478272,0.6273339,-2.097662,4.6897251 C01 [X(C6H8N4O2)] 1.3464057 0.5978001 0.1636398 @ -0.000228280 0.000229186 -0.000142695 -0.000199555 -0.000037709 0.000043991 0.000248607 -0.000001867 0.000077606 -0.000072141 -0.000048916 -0.000307709 0.000009137 0.000038508 -0.000088159 -0.000009243 -0.000038480 -0.000028392 -0.000217130 -0.000175241 -0.000175183 0.000022813 0.000075924 0.000018034 0.000267845 0.000272080 0.000358843 -0.000079472 -0.000035338 0.000015162 0.000041062 -0.000354327 0.000188449 0.000136439 0.000034129 -0.000037339 0.000060450 0.000036632 -0.000020574 -0.000029205 -0.000064151 -0.000070806 0.000010380 0.000002047 0.000033936 0.000008901 0.000011836 0.000014264 0.000061315 -0.000050527 0.000078412 -0.000017501 0.000002034 -0.000009463 0.000008742 0.000123885 0.000068293 -0.000023163 -0.000019705 -0.000016669 160.08979999999997 AuxInfo=1/0/N:8,10,7,11,9,12,5,6,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.1,12.1/rA:20O1O1NN2NNC3CC3C3C3C3HHHHHHHH/rB:;;;;;s3;s7;s4s7;s3s4;s1s5s8;s2s6s9;s8;s8;s3;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000268864 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H8N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08979999999997 0 1 AuxInfo=1/0/N:8,10,7,11,9,12,5,6,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.1,12.1/rA:20O1O1NN2NNC3CC3C3C3C3HHHHHHHH/rB:;;;;;s3;s7;s4s7;s3s4;s1s5s8;s2s6s9;s8;s8;s3;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9987.inp" -scrdir="/scratch/" chk=000268864-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000268864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 1 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 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| 0.000467 0.000139 0.011057 0.003343 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.353067e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 692.1112061765 136 320 136 44 44 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:8,10,7,11,9,12,5,6,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.1,12.1/rA:20O1O1NN2NNC3CC3C3C3C3HHHHHHHH/rB:;;;;;s3;s7;s4s7;s3s4;s1s5s8;s2s6s9;s8;s8;s3;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.772211 0.000000 3.886158 4.357070 0.000000 5.398323 3.696120 2.253592 0.000000 2.343098 2.838023 4.297524 4.845036 0.000000 6.397044 2.333553 4.555584 2.776707 4.794038 0.000000 3.372489 3.049874 1.397377 2.320308 3.165542 3.741007 0.000000 2.466677 3.188518 2.550525 3.797115 2.450401 4.662114 1.500041 0.000000 4.468128 2.430356 2.214474 1.412729 3.609289 2.393317 1.406716 2.659500 0.000000 5.076226 4.615076 1.395091 1.340961 5.133878 4.085698 2.267854 3.707262 2.190952 0.000000 1.267095 3.523997 3.447882 4.605458 1.372448 5.258991 2.537743 1.556224 3.481422 4.546773 0.000000 5.090424 1.284240 3.664748 2.518618 3.534839 1.373227 2.593273 3.328788 1.477979 3.600072 3.920357 0.000000 2.566203 4.246552 2.705983 4.422654 3.320657 5.619869 2.156599 1.102691 3.488925 4.034578 2.150340 4.330179 0.000000 3.258819 2.702942 3.362062 4.170042 2.600993 4.430183 2.127913 1.102876 2.874624 4.344999 2.183650 3.110811 1.794419 0.000000 3.747000 5.194189 1.020445 3.232619 4.700235 5.567175 2.149952 2.834794 3.203254 2.164074 3.620739 4.621276 2.608913 3.769502 0.000000 5.859130 5.675116 2.188697 2.165053 6.130271 4.926296 3.305519 4.684910 3.250664 1.086950 5.479238 4.609339 4.873465 5.374180 2.600366 0.000000 3.253806 1.843411 4.334650 4.460024 1.037317 3.938606 3.042002 2.562668 3.138149 4.992839 2.090877 2.715013 3.589966 2.383764 4.921260 6.044289 0.000000 2.595062 3.588058 5.097598 5.612593 1.019945 5.476149 4.075341 3.398408 4.463129 5.892404 2.065922 4.318702 4.173371 3.596129 5.440869 6.838162 1.792679 0.000000 6.806556 3.232625 4.420684 2.325242 5.456461 1.022234 3.907764 5.070301 2.506796 3.658953 5.755351 2.067162 5.939961 4.990196 5.438328 4.338360 4.701097 6.145970 0.000000 7.045441 2.581122 5.534117 3.789571 5.205612 1.018014 4.625369 5.378861 3.338326 5.101977 5.866628 2.075698 6.376654 5.010230 6.537188 5.932354 4.265273 5.800265 1.781147 0.000000 C6H8N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:8,10,7,11,9,12,5,6,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.1,12.1/rA:20O1O1NN2NNC3CC3C3C3C3HHHHHHHH/rB:;;;;;s3;s7;s4s7;s3s4;s1s5s8;s2s6s9;s8;s8;s3;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 1.2882412 0.8012627 0.5332538 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= 3916 NPrTT= 20376 LenC2= 3702 LenP2D= 13191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.39D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -601.962826231591 -601.635052313277 0.327773918314 -602.062444635003 -0.427392321725 -602.120966244468 -0.058521609466 -602.197958025609 -0.076991781141 -602.211356416286 -0.013398390677 -602.213878729312 -0.002522313026 -602.214104773821 -0.000226044509 -602.214178932727 -0.000074158905 -602.214185275392 -0.000006342665 -602.214191356767 -0.000006081375 -602.214191225995 0.000000130772 -602.214191516077 -0.000000290082 -602.214191545577 -0.000000029500 -602.214191574088 -0.000000028511 -602.214191574804 -0.000000000716 -602.214191574858 -0.000000000055 -602.214191574867 -0.000000000009 -602.214191574864 0.000000000003 -602.214191575 19 5.995336502934e+02 -2.792581393114e+03 8.987223450689e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 2.45D+02 8.51D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 9.67D+01 1.65D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 2.46D-01 5.38D-02. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 1.49D-04 1.66D-03. 51 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 3.48D-08 2.40D-05. 7 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 3.17D-12 2.05D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 8.25D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 300 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.478 -5.462 112.807 -6.369 -1.078 56.363 236.050 -24.266 222.939 -21.327 -8.519 91.536 (Enter /mnt/data/applications/G09/g09/l716.exe) PT666S Thu Mar 1 00:55:37 2018 -18.74496 -18.72798 -14.07870 -14.02522 -14.01357 -14.00319 -10.01929 -10.00116 -9.97754 -9.97291 -9.94331 -9.92578 -0.96276 -0.94908 -0.93757 -0.84141 -0.82062 -0.81573 -0.73529 -0.66800 -0.61266 -0.58075 -0.53820 -0.52979 -0.50537 -0.49213 -0.47457 -0.43626 -0.42731 -0.42025 -0.40861 -0.39759 -0.36804 -0.36504 -0.35830 -0.33650 -0.32823 -0.27250 -0.24915 -0.23917 -0.23154 -0.22108 -0.21743 -0.19483 -0.06721 -0.03786 -0.01430 0.03925 0.05209 0.07045 0.07998 0.09511 0.10936 0.11851 0.11873 0.13945 0.14653 0.15980 0.17430 0.18314 0.20728 0.22089 0.23180 0.24419 0.25334 0.26645 0.27907 0.28225 0.29897 0.30584 0.31152 0.32614 0.34617 0.35237 0.35954 0.36290 0.40527 0.41537 0.42522 0.44666 0.45384 0.45706 0.46769 0.47774 0.49198 0.50836 0.52624 0.53893 0.55194 0.56351 0.57713 0.59023 0.61697 0.65023 0.69665 0.69770 0.72930 0.76676 0.78979 0.79433 0.82228 0.84184 0.84975 0.85759 0.88844 0.92225 0.94574 0.95169 0.97269 1.03676 1.05188 1.06701 1.10180 1.10545 1.13472 1.17062 1.18860 1.26196 1.33150 1.36595 1.40529 1.47324 1.65763 1.70264 22.31052 22.45241 22.48681 22.55425 22.62549 22.68780 31.41652 31.45101 31.47378 31.53944 41.54792 41.55370 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N C C C C C C H H H H H H H H -0.267744 -0.338174 -0.402538 -0.114937 -0.606217 -0.610907 0.366480 -0.619403 -0.082230 -0.228394 0.208762 0.192120 0.236091 0.271665 0.330860 0.264605 0.390408 0.320477 0.356916 0.332159 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N N C C C C C C -0.267744 -0.338174 -0.071678 -0.114937 0.104668 0.078168 0.366480 -0.111647 -0.082230 0.036211 0.208762 0.192120 0.00000 1.28206807e+00 7.11308520e-01 2.17658339e-01 1.22478293e+02 -5.46159044e+00 1.12806596e+02 -6.36850886e+00 -1.07759711e+00 5.63633645e+01 -1.0927 -0.0009 -0.0007 -0.0006 4.9034 12.4219 62.7656 83.8205 102.1673 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 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