Gaussian 09 GINC-KIMIK2022 CBGUSER 000219433 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.08639999999997 0 1 AuxInfo=1/0/N:9,7,8,10,11,6,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,11.1/rA:16O1NNN2N2NC3C3C3C3C3HHHHH/rB:;s2;;;;;s2s4s7;s3s7;s1s5s7;s4s5s6;s9;s2;s3;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28941.inp" -scrdir="/scratch/" chk=000219433.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 000219433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 9 10 3 8 13 9 14 8 11 10 11 11 15 16 8 9 10 12 1.2083 1.4452 1.4369 1.0314 1.4276 1.0293 1.3165 1.4497 1.4149 1.3433 1.373 1.0068 1.0096 1.4717 1.3621 1.4953 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 2 2 9 8 10 11 11 15 8 8 9 2 2 4 3 3 7 1 1 5 4 4 5 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 13 13 9 14 14 11 11 15 16 16 9 10 10 4 7 7 7 12 12 5 7 7 5 6 6 105.7466 112.3493 117.4756 107.6189 111.4134 118.5473 112.7773 121.9847 120.9249 119.9654 119.1066 108.1109 117.7612 134.1118 126.702 106.96 126.3037 109.4436 120.6339 129.7775 122.827 122.7431 114.429 126.7043 113.7839 119.5103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 13 13 3 3 13 13 2 2 14 14 11 11 8 8 11 11 10 10 15 15 16 16 9 9 10 10 8 8 10 10 8 8 9 9 2 2 2 2 2 2 2 2 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 7 7 3 3 3 3 8 8 8 8 9 9 9 9 8 8 11 11 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 9 14 9 14 4 7 4 7 7 12 7 12 2 7 5 6 1 7 4 6 4 5 4 5 2 4 2 4 3 12 3 12 1 5 1 5 -14.9014 -146.4402 -144.2635 84.1977 -169.9082 12.125 -43.6138 138.4195 12.2353 -171.7302 139.7419 -44.2235 -175.1569 2.4296 -1.944 178.4943 179.9308 0.2876 0.6304 -179.8305 -0.7341 179.6697 179.9083 0.3121 -4.98 177.0428 176.2772 -1.7 -4.4628 179.9778 173.9876 -1.5718 -179.5009 0.1426 2.1635 -178.193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 89 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15471 LenC2= 2785 LenP2D= 10258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.87D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00376 0.01072 0.01419 0.01522 0.01578 0.01699 0.01887 0.01992 0.02046 0.02048 0.02104 0.03949 0.05983 0.12838 0.14170 0.15623 0.15694 0.16059 0.22585 0.23685 0.24039 0.24906 0.24986 0.25157 0.25825 0.31892 0.32307 0.34189 0.35326 0.37962 0.38269 0.39519 0.40879 0.42491 0.42881 0.46239 0.46695 0.50054 0.51176 0.53010 0.60046 0.82293 RFO step: Lambda=-1.98070720D-06. 1 2 3 0.00169884 0.00000314 0.00000000 0.00001516 0.00001499 0.00001499 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.40108 2.67225 2.63953 1.92897 2.62707 1.92961 2.52075 2.67624 2.65595 2.55910 2.59485 1.92082 1.92159 2.74236 2.62315 2.81413 2.05593 1.88739 2.09834 2.19913 1.88711 2.06510 2.19691 1.93441 2.10426 2.08738 2.06550 2.13029 1.87258 2.06663 2.34318 2.20515 1.86579 2.21208 1.90425 2.11180 2.26713 2.16206 2.12856 1.99257 2.25623 1.98025 2.04671 -0.12071 -2.76074 -2.82698 0.81618 -3.02514 0.09797 -0.35076 2.77235 0.09552 -3.04925 2.68754 -0.45723 3.13943 0.01991 -0.00551 3.13471 -3.13759 0.00514 -0.00681 3.13620 -0.00133 3.13906 -3.13767 0.00272 -0.04018 3.08283 3.13821 -0.02197 -0.03434 3.11080 3.06206 -0.07599 -3.13319 0.00728 0.05746 -3.08525 0.00022 0.00016 -0.00001 -0.00004 -0.00021 -0.00003 -0.00013 0.00020 0.00038 -0.00057 0.00009 0.00010 0.00007 -0.00018 0.00011 0.00000 0.00005 -0.00011 0.00006 0.00005 0.00004 -0.00004 0.00001 -0.00011 0.00007 -0.00010 0.00004 0.00006 -0.00002 0.00009 -0.00007 -0.00016 0.00009 0.00007 0.00000 -0.00008 0.00007 -0.00002 0.00023 -0.00021 0.00010 -0.00022 0.00012 0.00000 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00003 0.00005 0.00005 -0.00005 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00004 -0.00004 0.00006 -0.00007 0.00003 0.00014 0.00023 -0.00011 -0.00019 -0.00064 -0.00004 -0.00013 -0.00001 0.00084 -0.00052 0.00018 0.00029 0.00021 -0.00061 0.00043 0.00049 0.00010 0.00032 0.00087 0.00078 -0.00037 0.00098 0.00089 -0.00020 0.00025 -0.00017 0.00006 0.00011 -0.00002 0.00023 -0.00016 -0.00015 -0.00013 0.00029 0.00026 -0.00060 0.00035 0.00014 0.00057 -0.00069 0.00013 -0.00039 0.00026 0.00016 -0.00243 -0.00375 -0.00634 -0.00027 -0.00006 0.00393 0.00415 -0.00021 -0.00067 0.00261 0.00215 -0.00063 -0.00089 0.00179 0.00138 0.00140 -0.00118 -0.00073 -0.00032 0.00060 0.00025 0.00004 -0.00031 -0.00005 0.00016 -0.00106 -0.00085 0.00015 0.00066 0.00140 0.00191 -0.00065 0.00187 -0.00200 0.00051 -0.00002 0.00006 -0.00001 -0.00002 -0.00013 -0.00011 -0.00008 0.00068 0.00039 -0.00083 0.00017 -0.00005 -0.00006 -0.00001 -0.00006 -0.00048 0.00005 -0.00069 0.00042 0.00055 0.00073 -0.00054 0.00031 -0.00046 0.00019 -0.00064 0.00031 0.00034 0.00000 0.00031 -0.00024 -0.00061 0.00049 0.00010 -0.00039 0.00004 0.00035 -0.00028 0.00064 -0.00036 0.00021 -0.00064 0.00043 0.00105 0.00006 0.00034 -0.00065 -0.00027 -0.00176 0.00041 -0.00108 0.00013 -0.00064 0.00092 0.00015 -0.00088 0.00089 -0.00046 0.00165 -0.00059 -0.00058 0.00037 -0.00181 -0.00066 0.00119 -0.00096 0.00088 0.00178 0.00028 0.00028 -0.00122 -0.00116 -0.00030 0.00070 0.00156 0.00095 0.00094 -0.00106 -0.00107 0.00011 0.00030 -0.00012 -0.00021 -0.00078 -0.00015 -0.00020 0.00066 0.00123 -0.00135 0.00035 0.00025 0.00016 -0.00063 0.00035 0.00001 0.00015 -0.00039 0.00121 0.00126 0.00035 0.00039 0.00116 -0.00066 0.00043 -0.00081 0.00037 0.00045 -0.00004 0.00054 -0.00040 -0.00077 0.00036 0.00038 -0.00013 -0.00057 0.00069 -0.00015 0.00120 -0.00106 0.00034 -0.00103 0.00069 0.00122 -0.00237 -0.00340 -0.00699 -0.00056 -0.00182 0.00435 0.00309 -0.00009 -0.00132 0.00354 0.00231 -0.00151 0.00000 0.00132 0.00304 0.00081 -0.00176 -0.00036 -0.00213 -0.00005 0.00144 -0.00093 0.00057 0.00173 0.00044 -0.00078 -0.00206 -0.00101 0.00037 0.00209 0.00348 0.00030 0.00281 -0.00306 -0.00055 2.40120 2.67255 2.63941 1.92877 2.62630 1.92945 2.52054 2.67690 2.65718 2.55774 2.59520 1.92107 1.92175 2.74173 2.62351 2.81414 2.05608 1.88700 2.09955 2.20039 1.88746 2.06549 2.19807 1.93375 2.10470 2.08657 2.06587 2.13074 1.87254 2.06718 2.34278 2.20438 1.86616 2.21246 1.90411 2.11123 2.26783 2.16191 2.12976 1.99152 2.25657 1.97922 2.04740 -0.11949 -2.76311 -2.83038 0.80918 -3.02569 0.09615 -0.34640 2.77544 0.09543 -3.05057 2.69108 -0.45492 3.13791 0.01991 -0.00418 3.13774 -3.13678 0.00339 -0.00718 3.13407 -0.00139 3.14049 -3.13860 0.00328 -0.03845 3.08327 3.13743 -0.02403 -0.03536 3.11117 3.06415 -0.07251 -3.13289 0.01009 0.05440 -3.08580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000575 0.000114 0.006132 0.001700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.488854e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 9 10 3 8 13 9 14 8 11 10 11 11 15 16 8 9 10 12 1.2706 1.4141 1.3968 1.0208 1.3902 1.0211 1.3339 1.4162 1.4055 1.3542 1.3731 1.0165 1.0169 1.4512 1.3881 1.4892 1.088 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 3 3 8 2 2 9 8 10 11 11 15 8 8 9 2 2 4 3 3 7 1 1 5 4 4 5 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 13 13 9 14 14 11 11 15 16 16 9 10 10 4 7 7 7 12 12 5 7 7 5 6 6 108.1392 120.226 126.0008 108.1236 118.3218 125.8737 110.8333 120.5653 119.5979 118.3446 122.0569 107.291 118.4093 134.2542 126.3459 106.9021 126.7426 109.1053 120.9974 129.897 123.8766 121.9573 114.166 129.2723 113.46 117.2676 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 8 8 13 13 3 3 13 13 2 2 14 14 11 11 8 8 11 11 10 10 15 15 16 16 9 9 10 10 8 8 10 10 8 8 9 2 2 2 2 2 2 2 2 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 7 3 3 3 3 8 8 8 8 9 9 9 9 8 8 11 11 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 9 14 9 14 4 7 4 7 7 12 7 12 2 7 5 6 1 7 4 6 4 5 4 5 2 4 2 4 3 12 3 12 1 5 1 -6.9162 -158.1788 -161.9738 46.7636 -173.3277 5.6132 -20.0968 158.8441 5.4729 -174.7091 153.9848 -26.1972 179.876 1.1406 -0.3154 179.6055 -179.7706 0.2947 -0.3904 179.6912 -0.0764 179.8548 -179.7754 0.1558 -2.3023 176.6331 179.806 -1.2586 -1.9678 178.2356 175.4429 -4.3537 -179.5188 0.4173 3.2922 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.08639999999997 AuxInfo=1/0/N:9,7,8,10,11,6,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,11.1/rA:16O1NNN2N2NC3C3C3C3C3HHHHH/rB:;s2;;;;;s2s4s7;s3s7;s1s5s7;s4s5s6;s9;s2;s3;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 4.713390 0.000000 4.437281 1.445217 0.000000 4.167758 2.461488 3.575307 0.000000 2.305461 4.183514 4.634886 2.496830 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13243 0.85924 0.97253 0.83062 1.32887 1.08159 1.00308 0.43371 0.19464 0.35370 1.15946 0.83078 0.85175 0.79214 0.90047 0.93586 1.16970 0.10145 0.14082 0.44344 1.15944 0.83091 0.85522 0.75155 0.95768 0.89531 1.15633 0.15253 0.09625 0.43633 1.15968 0.83043 0.87554 0.74949 0.89713 1.10839 0.93904 -0.06645 0.30393 0.31689 1.15966 0.83045 0.87741 0.70933 1.07277 0.95625 0.92981 0.23110 -0.03851 0.33200 1.15907 0.83133 0.82668 0.71856 0.97105 1.00148 1.18391 0.18512 0.17125 0.52319 1.17428 0.81401 0.75707 0.40729 0.92149 0.89475 0.82596 -0.04452 -0.06020 0.24554 1.17442 0.81404 0.77974 0.29245 0.85920 0.89994 0.78887 -0.10058 0.18467 0.19854 1.17444 0.81408 0.76683 0.55237 0.93242 0.87037 0.76841 0.10280 0.08724 0.19453 1.17444 0.81403 0.78996 0.23110 0.88021 0.88849 0.76497 0.22023 0.06515 0.17246 1.17453 0.81435 0.78714 0.25507 0.84596 0.88339 0.76814 0.07208 0.18525 0.19647 0.50643 0.19809 0.48656 0.17977 0.49056 0.17931 0.49360 0.17575 0.49071 0.17151 4.4869 -5.4922 -0.0947 7.0927 -36.3159 -71.0463 -64.8062 6.8230 -1.5283 -2.1065 21.0736 -13.6568 -7.4168 6.8230 -1.5283 -2.1065 6.5630 -41.3426 1.8525 16.8667 -31.0403 -10.2153 0.5881 5.1648 5.2737 -2.5794 -808.5325 -769.6725 -66.9192 61.1984 -39.8300 14.7437 -23.2199 3.1132 -9.1899 -251.0862 -235.7689 -131.1204 -2.7222 13.4966 -7.5604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.08639999999997 AuxInfo=1/0/N:9,7,8,10,11,6,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,11.1/rA:16O1NNN2N2NC3C3C3C3C3HHHHH/rB:;s2;;;;;s2s4s7;s3s7;s1s5s7;s4s5s6;s9;s2;s3;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 4.703627 0.000000 4.439780 1.414092 0.000000 4.238014 2.436966 3.568257 0.000000 2.362322 4.133495 4.608501 2.503509 0.000000 4.690799 4.754594 5.762125 2.332274 2.328793 0.000000 2.415578 2.288145 2.263339 2.490254 2.430354 4.083664 0.000000 3.698369 1.396778 2.276070 1.333921 2.754998 3.495992 1.451196 0.000000 3.132053 2.270530 1.390187 3.579484 3.791970 5.428932 1.388114 2.286985 0.000000 1.270598 3.685922 3.736912 2.967585 1.405466 3.631489 1.489171 2.525855 2.651333 0.000000 3.575719 3.619431 4.481460 1.416204 1.354216 1.373138 2.710612 2.264663 4.061939 2.396867 0.000000 3.181981 3.299343 2.161962 4.620163 4.452572 6.323248 2.246733 3.356368 1.087950 3.134559 4.950763 0.000000 5.663088 1.020769 2.120127 2.817644 4.886913 5.120092 3.255573 2.160811 3.211111 4.600054 4.162210 4.193250 0.000000 5.273053 2.100568 1.021105 4.448097 5.579761 6.692212 3.213005 3.198410 2.153825 4.666788 5.434513 2.581901 2.513839 0.000000 5.594699 4.867884 6.040994 2.474087 3.253600 1.016456 4.663120 3.788074 5.929951 4.461181 2.073023 6.902315 5.039563 6.915296 0.000000 4.762796 5.639571 6.540689 3.266351 2.495524 1.016862 4.660362 4.316091 6.042938 3.898997 2.060427 6.843915 6.074979 7.494007 1.778869 0.000000 1.8357197 1.0717481 0.6771878 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= 117 118 118 118 118 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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= 2926 NPrTT= 15471 LenC2= 2788 LenP2D= 10267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -541.578980537221 -540.578996599923 0.999983937298 -541.401182716673 -0.822186116749 -541.785359769481 -0.384177052809 -541.786946176984 -0.001586407503 -541.806528370786 -0.019582193802 -541.807860853739 -0.001332482953 -541.808405280692 -0.000544426953 -541.808434610803 -0.000029330111 -541.808445996015 -0.000011385212 -541.808499858903 -0.000053862887 -541.808499776514 0.000000082389 -541.808500022918 -0.000000246404 -541.808500038325 -0.000000015407 -541.808500047741 -0.000000009417 -541.808500048651 -0.000000000910 -541.808500048672 -0.000000000021 -541.808500048709 -0.000000000037 -541.808500048699 0.000000000010 -541.808500049 19 5.396193880670e+02 -2.428084793835e+03 7.656526195955e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27387292. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76529798e+00 -2.16080913e+00 -3.72384448e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 0.006957443 0.085694977 0.002099883 -0.013361796 0.005989827 0.017814300 -0.000107224 0.012451684 -0.013700166 -0.016819905 -0.004844232 -0.000971352 -0.007974306 -0.005092702 -0.000835820 0.005608689 0.003295160 0.000049674 -0.020255540 -0.014668456 -0.002541141 0.011532569 0.011341147 -0.006870009 0.017975293 -0.014305829 0.007107524 -0.005549633 -0.077863001 -0.001878662 0.017887626 -0.001075216 0.002739295 0.002378544 0.001053066 -0.001121708 -0.000958847 -0.001219681 -0.005602296 0.002088511 0.001430244 0.003841331 0.003837870 -0.009826796 -0.000192265 -0.003239294 0.007639809 0.000061410 0.085694977 0.018763112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.819396639233 -541.819440527561 -0.000043888327 -541.819439527281 0.000001000280 -541.819441023433 -0.000001496152 -541.819441209175 -0.000000185742 -541.819441239901 -0.000000030726 -541.819441243819 -0.000000003918 -541.819441244013 -0.000000000194 -541.819441244047 -0.000000000034 -541.819441244046 0.000000000000 -541.819441244053 -0.000000000007 -541.819441244 11 5.395060385751e+02 -2.430635296716e+03 7.670666252726e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27387653. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 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 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 -18.707436 -14.120629 -14.107354 -14.012822 -13.995361 -13.964604 -10.001916 -10.001185 -9.986651 -9.980544 -9.929609 -1.014537 -0.920104 -0.896623 -0.839371 -0.804961 -0.780815 -0.749934 -0.619341 -0.602696 -0.597180 -0.550299 -0.515704 -0.477058 -0.467462 -0.439612 -0.436726 -0.427516 -0.418092 -0.374262 -0.326404 -0.324981 -0.300667 -0.265478 -0.252852 -0.204648 -0.193719 -0.189521 -0.173998 -0.091584 -0.023710 -0.004926 0.004053 0.020903 0.073595 0.078505 0.095797 0.109267 0.118507 0.135795 0.167343 0.179811 0.188862 0.220632 0.236160 0.241986 0.262600 0.266421 0.284000 0.290882 0.310928 0.321382 0.336797 0.342760 0.346786 0.360352 0.379035 0.400810 0.426167 0.430446 0.448803 0.461024 0.466183 0.471735 0.494859 0.510424 0.537166 0.551109 0.559802 0.569395 0.575230 0.631019 0.635400 0.662780 0.700567 0.718063 0.728947 0.753136 0.780026 0.810983 0.819964 0.834425 0.849700 0.902139 0.924617 0.940611 0.949447 0.954393 1.004857 1.019271 1.053479 1.113529 1.150861 1.278341 1.335092 1.384152 1.430065 1.491200 1.730489 22.291897 22.444385 22.533581 22.557212 22.672915 31.343508 31.427348 31.458951 31.549055 31.560012 41.594728 29.117662 22.047576 22.046141 22.045709 22.046358 22.045636 15.959435 15.954382 15.955449 15.957489 15.951851 1.915082 2.178402 2.248896 2.003460 2.006047 2.143747 1.794625 1.776260 1.680355 1.593227 1.763872 1.648785 1.530777 1.753425 1.510051 1.494843 1.552269 1.699779 1.312420 2.156257 1.696255 1.507432 1.614026 1.927489 1.783384 2.039920 2.021006 2.273240 1.860339 1.994712 1.994028 1.807916 1.628932 1.721131 1.517105 1.470919 2.291869 1.433262 1.571299 2.248972 1.705740 2.179358 1.383426 1.265335 1.326113 2.083122 1.723696 1.301621 1.339214 2.145007 1.703801 1.808843 2.405221 2.234790 2.436564 1.538205 2.181114 1.908507 2.232638 2.869022 2.194309 2.402333 1.839063 2.034805 2.307034 3.066759 3.153096 2.096892 2.122334 2.199486 2.340365 2.642780 2.407219 2.327481 2.268954 2.419304 2.359912 2.679088 2.614509 2.608442 2.835360 2.550924 2.673863 2.991417 2.718962 2.915164 2.762095 2.383417 2.804023 2.877523 3.084018 2.522575 3.408015 3.614129 3.817751 3.902988 4.066091 5.192513 57.411534 57.399055 57.405810 57.397923 57.389997 80.085616 80.059159 80.071684 80.067691 80.073703 105.843372 5.395060385751D+02 PT616.500S 2017-11-28T02:05:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N N N C C C C C H H H H H -0.190409 -0.325859 -0.291547 -0.114092 -0.060278 -0.571649 0.064327 0.108705 -0.263482 -0.001055 0.017626 0.295481 0.333670 0.330130 0.330654 0.337780 0.00000 -13.96460 -10.00192 -10.00118 -9.98665 -9.98054 -9.92961 -1.01454 -0.92010 -0.89662 -0.83937 -0.80496 -0.78082 -0.74993 -0.61934 -0.60270 -0.59718 -0.55030 -0.51570 -0.47706 -0.46746 -0.43961 -0.43673 -0.42752 -0.41809 -0.37426 -0.32640 -0.32498 -0.30067 -0.26548 -0.25285 -0.20465 -0.19372 -0.18952 -0.17400 -0.09158 -0.02371 -0.00493 0.00405 0.02090 0.07359 0.07851 0.09580 0.10927 0.11851 0.13580 0.16734 0.17981 0.18886 0.22063 0.23616 0.24199 0.26260 0.26642 0.28400 0.29088 0.31093 0.32138 0.33680 0.34276 0.34679 0.36035 0.37904 0.40081 0.42617 0.43045 0.44880 0.46102 0.46618 0.47173 0.49486 0.51042 0.53717 0.55111 0.55980 0.56940 0.57523 0.63102 0.63540 0.66278 0.70057 0.71806 0.72895 0.75314 0.78003 0.81098 0.81996 0.83442 0.84970 0.90214 0.92462 0.94061 0.94945 0.95439 1.00486 1.01927 1.05348 1.11353 1.15086 1.27834 1.33509 1.38415 1.43006 1.49120 1.73049 22.29190 22.44438 22.53358 22.55721 22.67292 31.34351 31.42735 31.45895 31.54905 31.56001 41.59473 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 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 -18.70744 -14.12063 -14.10735 -14.01282 -13.99536 -13.96460 -10.00192 -10.00118 -9.98665 -9.98054 -9.92961 -1.01454 -0.92010 -0.89662 -0.83937 -0.80496 -0.78082 -0.74993 -0.61934 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0.11121 -0.05565 -0.02894 -0.00984 0.07559 -0.02926 0.03842 0.07433 0.00871 -0.02412 0.01688 0.00017 -0.06345 -0.01770 0.03385 -0.00206 0.07613 -0.12543 0.01401 -0.01551 -0.02365 0.00267 -0.14587 0.00291 0.14011 -0.03596 -0.02460 -0.02323 0.04370 0.00366 -0.04180 -0.00482 0.04026 -0.01749 0.16640 -0.01536 -0.05158 0.07418 0.10407 0.11516 -0.00244 -0.07522 -0.01843 0.05990 0.32965 0.32185 -0.36528 -0.45394 0.58997 -0.03998 -0.09634 -0.10581 -0.26152 -0.09419 -0.83053 0.09041 -0.61348 -0.11935 0.13676 0.31479 -0.04866 0.01047 -0.00939 0.00129 0.00236 -0.00238 0.00328 0.00778 -0.01007 0.00463 0.00586 -0.00340 0.00014 0.00022 -0.00018 0.00017 0.00031 -0.00017 -0.00030 0.00068 0.00060 0.00057 0.00034 -0.00191 -0.00081 -0.00045 0.01359 0.00960 0.01626 0.01031 0.01201 0.01790 -0.01664 -0.00415 -0.06020 -0.00322 0.02250 -0.03381 -0.05694 -0.09781 -0.07678 -0.00642 0.02810 -0.01774 0.00267 0.00931 -0.05127 -0.00143 -0.02879 -0.00096 0.00807 -0.00569 -0.01285 0.01285 0.05874 -0.06035 -0.61711 0.58275 -0.11624 -0.17605 1.57225 -0.82681 -0.58713 -0.20020 0.14042 -0.09831 0.37187 0.91967 0.31320 0.24210 -0.08162 -0.03269 -0.07036 -0.06905 0.00114 0.01656 0.08822 -0.25519 0.01250 -0.08755 -0.22807 0.34288 -0.29610 0.05042 0.26902 -0.01741 -0.10169 -0.00116 0.16134 -0.30505 0.06175 0.02990 0.01462 -0.19537 0.12297 0.04380 -0.59088 0.23612 -0.11769 -1.20893 -0.48176 1.61327 0.24902 -0.35683 -0.29397 -0.78371 0.75107 1.10537 -1.40200 0.22630 0.03727 0.28729 0.22974 -0.22895 -0.54046 -0.30844 0.56327 -0.14392 -0.13030 -0.53709 -0.16918 -0.04244 0.02755 -0.00457 -0.00362 0.01313 -0.01158 0.01179 -0.01236 -0.01359 -0.00957 -0.01815 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13253 0.85917 0.97402 0.86016 1.32233 1.03591 1.01078 0.45699 0.22470 0.37806 1.15920 0.83109 0.83300 0.74204 0.91714 0.95066 1.20997 0.09916 0.14604 0.45107 1.15924 0.83117 0.84261 0.69822 0.96525 0.91586 1.18661 0.12876 0.08799 0.44013 1.15967 0.83043 0.87582 0.74540 0.89219 1.09746 0.96127 -0.06476 0.30050 0.32604 1.15968 0.83043 0.87897 0.71575 1.07617 0.94272 0.93312 0.23948 -0.04600 0.33460 1.15909 0.83132 0.82619 0.72507 0.96869 0.99506 1.18481 0.18878 0.17609 0.52611 1.17427 0.81403 0.75587 0.42100 0.91296 0.89486 0.83541 -0.05342 -0.05779 0.24964 1.17437 0.81407 0.77873 0.24057 0.85576 0.91010 0.80226 -0.10403 0.17545 0.19556 1.17440 0.81413 0.76497 0.54314 0.92902 0.87018 0.78099 0.10256 0.08000 0.19378 1.17450 0.81408 0.78690 0.25698 0.87033 0.87480 0.75797 0.22822 0.04990 0.18623 1.17451 0.81433 0.78849 0.24266 0.85313 0.88658 0.76864 0.05819 0.18522 0.19833 0.50507 0.19910 0.48335 0.17891 0.48734 0.17746 0.48955 0.18361 0.48693 0.17583 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N N N C C C C C H H H H H -0.254657 -0.339368 -0.255842 -0.124015 -0.064914 -0.581192 0.053154 0.157144 -0.253191 0.000101 0.029922 0.295836 0.337749 0.335202 0.326838 0.337235 0.00000 2.44361397e+00 -2.62478168e+00 -5.81113101e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2110 -6.6715 -0.1477 9.1164 -33.1327 -71.4685 -65.3154 4.2090 -1.4419 -1.0801 23.5062 -14.8296 -8.6765 4.2090 -1.4419 -1.0801 32.4434 -53.5309 2.0479 23.7987 -36.3088 -6.1675 1.2486 4.2824 3.1323 -0.6360 -746.7329 -783.2253 -65.4697 29.9371 -28.2059 1.6231 -12.5098 3.7162 -4.7418 -242.1199 -234.7791 -134.0771 -0.8815 6.6224 -8.3769 0 -541.8194412 3.944E-9 2.52E-4 17.4762488,-11.025451,-6.4507979,3.1292542,-1.072023,-0.802997 C01 [X(C5H5N5O1)] 2.443614 -2.6247817 -0.0581113 @ -0.000080897 0.000229808 0.000083011 -0.000112487 -0.000333568 0.000089284 -0.000012201 0.000399576 -0.000034567 0.000225189 -0.000302132 -0.000015981 -0.000260324 -0.000847407 0.000042971 -0.000078308 -0.000047447 0.000023763 -0.000299743 -0.000414242 0.000236250 -0.000033425 0.000353842 -0.000069574 0.000097596 -0.000133149 -0.000116304 0.000487484 0.000220268 -0.000264204 -0.000016504 0.000929848 -0.000003974 0.000087787 0.000002876 0.000037573 -0.000008366 0.000026870 -0.000061460 -0.000023484 -0.000032091 0.000037157 0.000079202 -0.000104714 0.000009133 -0.000051518 0.000051660 0.000006922 146.08639999999997 AuxInfo=1/0/N:9,7,8,10,11,6,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,11.1/rA:16O1NNN2N2NC3C3C3C3C3HHHHH/rB:;s2;;;;;s2s4s7;s3s7;s1s5s7;s4s5s6;s9;s2;s3;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000219433 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H5N5O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.08639999999997 0 1 AuxInfo=1/0/N:9,7,8,10,11,6,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,11.1/rA:16O1NNN2N2NC3C3C3C3C3HHHHH/rB:;s2;;;;;s2s4s7;s3s7;s1s5s7;s4s5s6;s9;s2;s3;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4428.inp" -scrdir="/scratch/" chk=000219433-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 000219433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 (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| 0.000933 0.000254 0.008364 0.002515 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.974690e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 582.2431695730 120 284 120 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.08639999999997 AuxInfo=1/0/N:9,7,8,10,11,6,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,11.1/rA:16O1NNN2N2NC3C3C3C3C3HHHHH/rB:;s2;;;;;s2s4s7;s3s7;s1s5s7;s4s5s6;s9;s2;s3;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 4.703627 0.000000 4.439780 1.414093 0.000000 4.238014 2.436966 3.568257 0.000000 2.362322 4.133495 4.608501 2.503509 0.000000 4.690800 4.754594 5.762126 2.332275 2.328793 0.000000 2.415577 2.288145 2.263339 2.490254 2.430355 4.083664 0.000000 3.698369 1.396777 2.276070 1.333921 2.754999 3.495993 1.451196 0.000000 3.132053 2.270530 1.390187 3.579483 3.791970 5.428933 1.388114 2.286985 0.000000 1.270597 3.685922 3.736913 2.967585 1.405466 3.631489 1.489171 2.525855 2.651333 0.000000 3.575718 3.619431 4.481461 1.416204 1.354216 1.373138 2.710612 2.264664 4.061939 2.396867 0.000000 3.181981 3.299343 2.161962 4.620162 4.452573 6.323249 2.246733 3.356368 1.087950 3.134559 4.950763 0.000000 5.663088 1.020769 2.120128 2.817644 4.886914 5.120093 3.255573 2.160811 3.211111 4.600054 4.162211 4.193251 0.000000 5.273053 2.100568 1.021105 4.448097 5.579761 6.692213 3.213005 3.198410 2.153825 4.666789 5.434514 2.581901 2.513839 0.000000 5.594699 4.867884 6.040994 2.474088 3.253600 1.016456 4.663121 3.788075 5.929951 4.461181 2.073023 6.902316 5.039564 6.915297 0.000000 4.762797 5.639570 6.540689 3.266351 2.495524 1.016862 4.660362 4.316091 6.042938 3.898997 2.060427 6.843915 6.074979 7.494008 1.778869 0.000000 C5H5N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.08639999999997 AuxInfo=1/0/N:9,7,8,10,11,6,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,11.1/rA:16O1NNN2N2NC3C3C3C3C3HHHHH/rB:;s2;;;;;s2s4s7;s3s7;s1s5s7;s4s5s6;s9;s2;s3;s6;s6;/rC:;;;;;;;;;;;;;;;; 1.8357196 1.0717479 0.6771877 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= 2926 NPrTT= 15471 LenC2= 2788 LenP2D= 10267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -541.564123612576 -540.072541638333 1.491581974243 -541.298417665658 -1.225876027325 -541.780847983139 -0.482430317481 -541.780604711557 0.000243271582 -541.787950021808 -0.007345310251 -541.819082039948 -0.031132018139 -541.819391045298 -0.000309005350 -541.819446182695 -0.000055137397 -541.819461216467 -0.000015033772 -541.819464772396 -0.000003555929 -541.819444813981 0.000019958415 -541.819444950526 -0.000000136545 -541.819444943302 0.000000007223 -541.819444982433 -0.000000039131 -541.819444987277 -0.000000004844 -541.819444987471 -0.000000000195 -541.819444987479 -0.000000000008 -541.819444987486 -0.000000000007 -541.819444987494 -0.000000000008 -541.819444987 20 5.395060284124e+02 -2.430635288614e+03 7.670666456407e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27387849. IVT= 63418 IEndB= 63418 NGot= 939524096 MDV= 913103249 LenX= 913103249 LenY= 913088408 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27378638. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.19D-15 1.96D-09 XBig12= 5.21D+02 1.89D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.19D-15 1.96D-09 XBig12= 1.38D+02 2.14D+00. 48 vectors produced by pass 2 Test12= 6.19D-15 1.96D-09 XBig12= 1.06D+00 1.33D-01. 48 vectors produced by pass 3 Test12= 6.19D-15 1.96D-09 XBig12= 1.12D-03 3.96D-03. 43 vectors produced by pass 4 Test12= 6.19D-15 1.96D-09 XBig12= 2.38D-07 4.39D-05. 11 vectors produced by pass 5 Test12= 6.19D-15 1.96D-09 XBig12= 3.60D-11 5.31D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.96D-09 XBig12= 5.03D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 248 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.653 -6.000 107.084 -0.110 0.294 37.728 334.448 -20.173 262.232 1.880 0.758 55.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT415.400S 2017-11-28T02:07:44.000+01:00 -18.70743 -14.12063 -14.10735 -14.01282 -13.99536 -13.96461 -10.00192 -10.00118 -9.98665 -9.98054 -9.92961 -1.01453 -0.92010 -0.89662 -0.83937 -0.80496 -0.78082 -0.74993 -0.61934 -0.60270 -0.59718 -0.55030 -0.51570 -0.47706 -0.46746 -0.43961 -0.43672 -0.42752 -0.41809 -0.37426 -0.32640 -0.32498 -0.30067 -0.26548 -0.25285 -0.20465 -0.19372 -0.18952 -0.17400 -0.09158 -0.02371 -0.00493 0.00405 0.02090 0.07359 0.07850 0.09580 0.10927 0.11850 0.13578 0.16735 0.17981 0.18886 0.22063 0.23613 0.24198 0.26260 0.26642 0.28398 0.29085 0.31093 0.32138 0.33679 0.34277 0.34678 0.36035 0.37905 0.40081 0.42617 0.43044 0.44880 0.46104 0.46618 0.47175 0.49485 0.51044 0.53716 0.55111 0.55981 0.56939 0.57524 0.63102 0.63541 0.66279 0.70057 0.71805 0.72896 0.75314 0.78004 0.81098 0.81996 0.83443 0.84970 0.90217 0.92461 0.94061 0.94945 0.95439 1.00485 1.01924 1.05345 1.11353 1.15086 1.27835 1.33509 1.38414 1.43007 1.49117 1.73046 22.29190 22.44438 22.53358 22.55721 22.67291 31.34351 31.42735 31.45895 31.54905 31.56001 41.59473 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N N N C C C C C H H H H H -0.254647 -0.339351 -0.255842 -0.123991 -0.064898 -0.581205 0.053206 0.157114 -0.253268 0.000126 0.029866 0.295865 0.337743 0.335204 0.326841 0.337237 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N N N N C C C C C -0.254647 -0.001608 0.079363 -0.123991 -0.064898 0.082873 0.053206 0.157114 0.042598 0.000126 0.029866 0.00000 -2.31031889e+00 -2.74343342e+00 8.45944780e-03 1.45652546e+02 -6.00046004e+00 1.07083979e+02 -1.10421703e-01 2.94382330e-01 3.77275547e+01 -0.0004 0.0006 0.0009 2.7609 4.9043 9.1248 108.4188 178.1710 211.7806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 108.4172 178.1701 211.7800 285.8708 296.5240 328.2666 382.9985 466.1202 471.7767 486.0725 509.3849 531.6694 570.9437 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