Gaussian 09 GINC-KIMIK2019 CBGUSER 000252369 EM64L-G09RevD.01 7-Feb-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 144.08709999999996 0 1 AuxInfo=1/0/N:11,8,7,10,5,9,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:19OO1N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s3s5;s5;s7;s2s4s5;s3s8;s1;s7;s8;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8324.inp" -scrdir="/scratch/" chk=000252369.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 000252369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 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 (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 2 3 3 4 4 4 5 5 5 7 7 8 8 10 11 11 11 6 11 9 6 10 9 18 19 6 7 9 8 12 10 13 14 15 16 17 1.3621 1.4617 1.2257 1.3673 1.3576 1.3886 1.0079 1.0088 1.4156 1.4068 1.4879 1.3959 1.099 1.4034 1.0872 1.0979 1.0949 1.0948 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 18 6 6 7 1 1 3 5 5 8 7 7 10 2 2 4 3 3 8 1 1 1 15 15 16 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 10 18 19 19 7 9 9 3 5 5 8 12 12 10 13 13 4 5 5 8 14 14 15 16 17 16 17 17 117.9108 117.6344 123.8853 119.0999 116.955 116.2308 127.0864 116.6817 118.0932 117.7807 124.126 120.6574 118.4636 120.879 118.892 120.5964 120.5115 119.1172 121.909 118.9699 122.4588 115.782 121.7591 109.7421 109.7371 101.386 110.8807 112.3071 112.3742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 6 10 10 6 6 18 18 19 19 7 7 9 9 6 6 9 9 6 6 7 7 5 5 12 12 7 7 13 13 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 11 11 11 6 6 10 10 9 9 9 9 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 3 5 15 16 17 1 5 8 14 2 5 2 5 1 3 1 3 8 12 8 12 2 4 2 4 10 13 10 13 3 14 3 14 0.0753 -179.8311 60.8545 -61.2237 179.778 -179.8376 0.0623 0.0753 -179.9536 -178.5547 2.1416 -1.4553 179.2409 179.6873 -0.213 0.0619 -179.8384 0.2314 -179.6998 179.8969 -0.0343 175.5121 -5.2045 -4.1118 175.1716 -0.1114 179.9451 179.8181 -0.1253 -0.0506 179.98 179.8929 -0.0765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 114 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 19 19 19 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= 17646 LenC2= 3258 LenP2D= 11711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.24D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00715 0.00875 0.01592 0.01609 0.01709 0.01862 0.01950 0.02054 0.02074 0.02086 0.02100 0.02163 0.02179 0.02182 0.10102 0.10640 0.13957 0.15945 0.16000 0.16000 0.16004 0.16013 0.16075 0.17200 0.21387 0.23141 0.23737 0.24540 0.25277 0.25921 0.29617 0.32536 0.33833 0.33916 0.34254 0.34297 0.34433 0.35205 0.38535 0.39104 0.40423 0.42996 0.44347 0.45502 0.46085 0.46577 0.49235 0.51980 0.53537 0.67155 0.84195 RFO step: Lambda=-4.95267557D-07. 1 2 3 0.00193991 0.00000813 0.00000000 0.00000423 0.00000143 0.00000143 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 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 2.64125 2.79762 2.40531 2.55610 2.57786 2.60327 1.93575 1.92533 2.70326 2.67228 2.86079 2.66807 2.06969 2.66516 2.06563 2.07012 2.08233 2.08236 2.07880 2.04431 2.06446 2.09685 2.05633 2.12999 2.02577 2.21847 2.03895 2.04784 2.06981 2.16553 2.10807 2.03841 2.13670 2.06165 2.11865 2.10288 2.13825 2.10459 2.04034 2.14088 2.02199 2.12031 1.92575 1.92598 1.82036 1.90408 1.94341 1.94339 0.00263 -3.13834 1.04941 -1.05611 3.13820 3.14139 -0.00086 -0.00001 3.14157 -3.13810 0.00632 -0.00105 -3.13982 -3.14125 0.00100 0.00106 -3.13987 -0.00029 -3.14121 3.14066 -0.00026 3.13929 -0.00506 -0.00157 3.13726 -0.00048 3.14149 3.14039 -0.00082 0.00067 -3.14092 -3.14130 0.00029 0.00025 0.00000 -0.00010 0.00003 0.00014 0.00007 0.00000 0.00007 0.00012 0.00005 -0.00002 0.00007 -0.00003 -0.00006 0.00003 -0.00002 0.00002 0.00002 0.00003 0.00005 0.00003 0.00003 -0.00001 -0.00002 -0.00004 0.00007 -0.00002 0.00005 -0.00003 -0.00002 0.00005 0.00001 -0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00002 0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00011 0.00004 -0.00004 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00005 -0.00004 0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00013 -0.00007 0.00005 0.00006 -0.00007 -0.00006 -0.00004 0.00000 -0.00018 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00005 -0.00006 0.00014 0.00003 -0.00016 -0.00002 -0.00010 0.00012 0.00001 -0.00011 0.00010 -0.00007 0.00010 -0.00003 0.00008 -0.00006 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00000 0.00003 0.00000 0.00001 0.00008 0.00001 -0.00005 -0.00005 -0.00012 -0.00007 0.00002 0.00000 0.00001 0.00007 0.00001 -0.00003 0.00003 -0.00025 -0.00012 0.00005 0.00018 -0.00002 0.00003 -0.00010 -0.00005 -0.00007 -0.00007 0.00000 0.00000 0.00064 0.00052 0.00056 0.00044 0.00005 0.00005 0.00006 0.00006 -0.00001 -0.00007 0.00000 -0.00007 0.00092 -0.00010 -0.00020 -0.00033 0.00044 0.00003 -0.00009 0.00006 0.00027 0.00011 -0.00032 0.00018 -0.00011 -0.00024 0.00009 -0.00008 0.00004 0.00004 0.00006 -0.00042 0.00003 0.00007 0.00001 -0.00005 -0.00034 0.00019 0.00015 0.00011 -0.00040 0.00030 0.00006 0.00019 -0.00025 0.00022 -0.00016 -0.00007 -0.00016 0.00016 0.00002 -0.00026 0.00006 0.00020 0.00019 0.00008 -0.00027 0.00018 -0.00006 -0.00014 -0.00101 -0.00134 0.00053 0.00013 0.00041 0.00044 0.00078 0.00015 -0.00045 -0.00144 -0.00785 0.00366 -0.00275 -0.00079 -0.00114 -0.00160 -0.00195 0.00059 -0.00046 0.00131 0.00026 0.00031 0.00659 -0.00051 0.00577 0.00023 0.00004 0.00134 0.00115 -0.00064 0.00000 -0.00045 0.00019 0.00097 -0.00009 -0.00033 -0.00040 0.00049 0.00009 -0.00016 0.00000 0.00023 0.00011 -0.00050 0.00016 -0.00011 -0.00027 0.00008 -0.00008 0.00001 0.00002 0.00005 -0.00046 -0.00003 0.00020 0.00003 -0.00022 -0.00036 0.00009 0.00027 0.00011 -0.00051 0.00040 -0.00001 0.00029 -0.00028 0.00031 -0.00022 -0.00009 -0.00019 0.00019 0.00000 -0.00030 0.00007 0.00023 0.00019 0.00009 -0.00019 0.00020 -0.00011 -0.00019 -0.00114 -0.00141 0.00056 0.00013 0.00042 0.00050 0.00079 0.00012 -0.00042 -0.00169 -0.00797 0.00371 -0.00257 -0.00081 -0.00111 -0.00170 -0.00200 0.00052 -0.00053 0.00132 0.00026 0.00095 0.00711 0.00006 0.00621 0.00029 0.00009 0.00140 0.00121 -0.00065 -0.00007 -0.00046 0.00012 2.64222 2.79753 2.40498 2.55570 2.57835 2.60336 1.93559 1.92533 2.70349 2.67239 2.86030 2.66823 2.06958 2.66490 2.06571 2.07004 2.08234 2.08238 2.07884 2.04385 2.06442 2.09705 2.05636 2.12978 2.02541 2.21856 2.03921 2.04795 2.06930 2.16593 2.10806 2.03870 2.13642 2.06196 2.11843 2.10279 2.13806 2.10478 2.04034 2.14058 2.02206 2.12054 1.92594 1.92607 1.82017 1.90427 1.94330 1.94319 0.00149 -3.13975 1.04996 -1.05598 3.13861 -3.14129 -0.00006 0.00011 3.14115 -3.13978 -0.00165 0.00267 3.14080 3.14112 -0.00010 -0.00064 3.14132 0.00023 3.14145 -3.14121 0.00000 3.14025 0.00205 -0.00152 -3.13972 -0.00019 3.14159 -3.14139 0.00039 0.00002 -3.14100 3.14143 0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000049 0.009407 0.001940 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.298385e-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 2 3 3 4 4 4 5 5 5 7 7 8 8 10 11 11 11 6 11 9 6 10 9 18 19 6 7 9 8 12 10 13 14 15 16 17 1.3977 1.4804 1.2728 1.3526 1.3641 1.3776 1.0244 1.0188 1.4305 1.4141 1.5139 1.4119 1.0952 1.4103 1.0931 1.0955 1.1019 1.1019 1.1001 -DE/DX = 0.0002|-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 = 0.0001|-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 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 6 6 9 9 18 6 6 7 1 1 3 5 5 8 7 7 10 2 2 4 3 3 8 1 1 1 15 15 16 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 10 18 19 19 7 9 9 3 5 5 8 12 12 10 13 13 4 5 5 8 14 14 15 16 17 16 17 17 117.1306 118.2848 120.1408 117.819 122.0396 116.0681 127.1089 116.823 117.3324 118.5916 124.076 120.7837 116.7922 122.424 118.1241 121.3896 120.4863 122.5125 120.5841 116.9031 122.6633 115.8516 121.4851 110.3372 110.3507 104.299 109.0955 111.3493 111.3478 -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 = 0.0|-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 = 0.0|-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 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 11 11 6 6 6 10 10 6 6 18 18 19 19 7 7 9 9 6 6 9 9 6 6 7 7 5 5 12 12 7 7 13 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 6 6 11 11 11 6 6 10 10 9 9 9 9 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 3 5 15 16 17 1 5 8 14 2 5 2 5 1 3 1 3 8 12 8 12 2 4 2 4 10 13 10 13 3 14 3 0.1507 -179.8138 60.1266 -60.5107 179.8054 -180.0116 -0.0492 -0.0008 179.999 -179.7996 0.3619 -0.0599 180.1017 180.0195 0.0575 0.0608 180.0988 -0.0167 180.0221 -180.0536 -0.0148 179.8683 -0.2899 -0.0901 -180.2483 -0.0276 179.9942 -180.0686 -0.0468 0.0382 -179.9616 180.0166 -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 = 0.0|-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 = 0.0|-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 0 0 144.08709999999996 AuxInfo=1/0/N:11,8,7,10,5,9,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:19OO1N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s3s5;s5;s7;s2s4s5;s3s8;s1;s7;s8;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.168594 0.000000 2.340731 4.833612 0.000000 2.696741 2.255380 4.383642 0.000000 2.378413 2.375713 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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 17 H 1S 2S 18 H 1S 2S 19 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13225 0.85944 0.93887 0.88674 1.17590 1.01332 1.27349 0.37935 0.18622 0.45582 1.13242 0.85928 0.96789 0.83895 1.19750 1.17188 1.04656 0.33772 0.34071 0.36370 1.15968 0.83040 0.88131 0.73343 1.01836 1.04217 0.88807 0.07605 0.11836 0.31118 1.15913 0.83125 0.82752 0.73041 1.00271 0.99523 1.15100 0.21864 0.22081 0.50848 1.17427 0.81393 0.75412 0.42890 0.89852 0.91717 0.82643 -0.04501 -0.08774 0.21811 1.17439 0.81393 0.77824 0.28277 0.91561 0.80818 0.81116 0.11124 0.01692 0.18449 1.17442 0.81402 0.76127 0.54029 0.95178 0.92718 0.72485 0.04473 0.10601 0.19844 1.17433 0.81416 0.75324 0.50585 0.91738 0.93544 0.78952 -0.07339 0.14070 0.23927 1.17448 0.81400 0.79359 0.20173 0.91235 0.84181 0.76194 0.12970 0.06776 0.14515 1.17444 0.81419 0.77125 0.49240 0.96801 0.86022 0.75191 0.15225 0.13109 0.21183 1.17436 0.81425 0.75563 0.66757 0.84101 0.82327 0.97104 0.11414 0.13733 0.19839 0.50564 0.20481 0.51575 0.24606 0.51495 0.24213 0.51253 0.24117 0.51264 0.24194 0.51666 0.26077 0.48707 0.15649 0.49600 0.18098 2.3803 -2.4281 -1.0530 3.5595 -67.3233 -53.1862 -65.7662 10.0507 3.3865 2.2110 -5.2314 8.9057 -3.6743 10.0507 3.3865 2.2110 22.2137 -57.7569 -18.5075 20.0826 -43.4064 -14.7018 6.1911 -22.8957 -6.4652 6.4647 -1125.1433 -843.7905 -142.3036 134.9727 84.7817 20.2795 -78.8339 43.2745 -119.2902 -332.9666 -229.3927 -185.8568 -47.4789 26.5007 -5.9792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,8,7,10,5,9,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:19OO1N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s3s5;s5;s7;s2s4s5;s3s8;s1;s7;s8;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.280506 0.000000 2.349308 4.881639 0.000000 2.699676 2.324385 4.353923 0.000000 2.431779 2.423372 2.458495 2.465125 0.000000 1.397691 3.761676 1.352628 3.001558 1.430502 0.000000 3.693271 2.804514 2.813777 3.728888 1.414108 2.413276 0.000000 4.163803 4.216349 2.434471 4.919538 2.456986 2.766263 1.411882 0.000000 3.012815 1.272837 3.877987 1.377589 1.513866 2.636526 2.494689 3.811186 0.000000 3.597447 5.043937 1.364147 5.125871 2.800581 2.332208 2.420692 1.410344 4.312749 0.000000 1.480436 5.758684 2.696357 4.086894 3.771811 2.456097 4.867926 5.001936 4.492733 4.058893 0.000000 4.568180 2.391681 3.908358 3.986184 2.143707 3.398955 1.095233 2.202540 2.617659 3.434841 5.845100 0.000000 5.256100 4.870515 3.415526 5.884870 3.454069 3.858822 2.189959 1.093084 4.684389 2.179022 6.051872 2.568477 0.000000 4.437902 6.122114 2.089054 6.189802 3.895123 3.302010 3.429518 2.191555 5.407875 1.095461 4.607862 4.370711 2.537047 0.000000 2.130688 6.202651 2.664009 4.701109 4.102807 2.754710 5.043013 4.995168 4.972118 3.937340 1.101921 6.057187 5.989269 4.342807 0.000000 2.130871 6.207663 2.667337 4.701796 4.106701 2.757641 5.047528 4.999624 4.976019 3.941374 1.101939 6.062062 5.993828 4.346561 1.795263 0.000000 2.050916 6.171014 3.768631 4.192512 4.482653 3.323438 5.711854 5.999135 4.903236 5.132624 1.100052 6.616455 7.068656 5.707583 1.818498 1.818496 0.000000 1.896236 3.236453 3.928188 1.024354 2.618423 2.620243 4.017731 5.003731 2.089065 4.921481 3.160971 4.512982 6.047632 5.921065 3.835940 3.835868 3.177827 0.000000 3.637122 2.543033 5.372589 1.018840 3.392531 4.020332 4.547328 5.817932 2.060534 6.116244 4.948329 4.622581 6.733176 7.188860 5.584507 5.584942 4.896829 1.787362 0.000000 1.4074682 1.1151463 0.6246841 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 17646 LenC2= 3257 LenP2D= 11681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.30D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.633636910498 -530.546259558426 0.087377352072 -530.748451872248 -0.202192313822 -530.769574553009 -0.021122680761 -530.833897471122 -0.064322918113 -530.837117294227 -0.003219823106 -530.837388801683 -0.000271507456 -530.837478898572 -0.000090096889 -530.837482572130 -0.000003673558 -530.837503323149 -0.000020751019 -530.837502833495 0.000000489654 -530.837503551610 -0.000000718115 -530.837503548778 0.000000002832 -530.837503569742 -0.000000020964 -530.837503572025 -0.000000002282 -530.837503572109 -0.000000000084 -530.837503572115 -0.000000000006 -530.837503572116 -0.000000000001 -530.837503572 18 5.288345195356e+02 -2.430739551025e+03 7.759871953476e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.36471896e-01 -9.55277501e-01 -4.14283380e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.008556730 -0.009968408 -0.002161947 -0.039154368 0.052074855 0.021521524 -0.007897730 -0.007207467 -0.000913878 0.006071940 -0.002683230 -0.001196184 0.003463577 0.003644781 0.000418626 0.014095452 0.013383055 0.001705071 -0.009056429 0.006439906 0.002550331 0.007535963 0.007528963 0.001260740 0.014938818 -0.050441201 -0.018658096 0.006183341 -0.001203350 -0.000904480 -0.004715560 -0.003589367 -0.000288074 0.000123155 -0.003847982 -0.000913727 0.002184529 0.003769309 0.000706626 -0.001540433 0.000124589 0.000153343 0.004773451 -0.001882040 0.001367981 0.004508837 -0.000877301 -0.003005243 0.004202935 -0.006626933 -0.002007206 0.013363601 -0.003803120 -0.002118680 -0.010524349 0.005164939 0.002483273 0.052074855 0.012835738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -530.844849162255 -530.844902607296 -0.000053445041 -530.844901619177 0.000000988119 -530.844903106036 -0.000001486859 -530.844895679484 0.000007426551 -530.844895198144 0.000000481340 -530.844895859268 -0.000000661124 -530.844895853315 0.000000005954 -530.844895872304 -0.000000018989 -530.844895872728 -0.000000000424 -530.844895872746 -0.000000000018 -530.844895872750 -0.000000000004 -530.844895873 12 5.283937845383e+02 -2.419944256547e+03 7.708678746542e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -18.818175 -18.726876 -14.014319 -14.011656 -10.012357 -10.005549 -9.958273 -9.953997 -9.937297 -9.929700 -9.922425 -0.997298 -0.939033 -0.877923 -0.821130 -0.748310 -0.714179 -0.654975 -0.608669 -0.565643 -0.542076 -0.496394 -0.489580 -0.475889 -0.436598 -0.428995 -0.422049 -0.398197 -0.380935 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15.954918 2.484983 2.475663 1.963217 2.146851 1.729249 1.745619 1.678641 1.659782 1.678648 1.717366 1.458309 1.494701 1.550182 1.348848 1.239917 1.530343 1.397999 1.115439 1.549959 1.571385 1.396567 2.115398 2.194957 1.521387 1.408016 1.910503 1.725094 2.026545 2.344570 1.650484 1.803616 2.016357 2.044406 1.277527 1.460492 2.098871 1.388439 1.232624 1.418307 1.805861 1.821095 1.049675 1.829531 1.628026 1.199479 1.232732 1.497808 1.784138 1.502014 1.260387 1.483144 1.687073 1.570007 1.286794 1.623605 1.256101 1.373841 2.207515 2.274495 1.367829 1.981392 2.631888 1.599144 2.012147 2.383475 2.043424 2.976954 1.585560 2.632445 1.966120 2.139299 2.643138 3.043372 2.409426 2.494994 2.120858 2.069178 2.267556 2.419174 2.729428 2.704101 2.662785 2.623158 2.849062 2.721842 2.984290 2.726650 2.883378 2.920727 2.978120 2.827046 2.506536 2.852167 2.727798 2.844859 2.611203 2.807094 2.972348 2.881063 3.421918 3.413356 3.611040 5.116755 5.419609 57.411600 57.406733 57.392217 57.398098 57.399717 57.395016 57.386893 80.073930 80.070464 105.842655 105.844152 5.283937845383D+02 PT500S Wed Feb 7 19:33:53 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.301398 -0.256615 -0.059026 -0.645172 0.101324 0.103072 -0.242998 -0.196501 0.157496 -0.327595 -0.496995 0.289549 0.238188 0.242924 0.246293 0.245418 0.222570 0.356442 0.323025 0.00000 -10.00555 -9.95827 -9.95400 -9.93730 -9.92970 -9.92243 -0.99730 -0.93903 -0.87792 -0.82113 -0.74831 -0.71418 -0.65497 -0.60867 -0.56564 -0.54208 -0.49639 -0.48958 -0.47589 -0.43660 -0.42899 -0.42205 -0.39820 -0.38093 -0.36254 -0.35672 -0.35053 -0.34168 -0.31111 -0.30262 -0.26512 -0.23415 -0.22635 -0.21966 -0.20093 -0.08546 -0.05561 0.00550 0.02913 0.08477 0.08689 0.09871 0.11199 0.12602 0.13377 0.14922 0.15045 0.16666 0.17105 0.17800 0.20379 0.21815 0.21886 0.22900 0.24466 0.25881 0.25926 0.28031 0.28911 0.29596 0.30743 0.33229 0.33408 0.34975 0.35781 0.37401 0.38336 0.39338 0.39463 0.39871 0.40994 0.44666 0.46235 0.47009 0.49111 0.51873 0.52948 0.57082 0.58588 0.59307 0.61688 0.63306 0.66973 0.69280 0.75130 0.76344 0.78245 0.79369 0.80147 0.82513 0.84622 0.87456 0.90457 0.94378 0.97869 1.02707 1.04562 1.04866 1.06330 1.08389 1.11431 1.12370 1.20016 1.21037 1.29154 1.33983 1.38171 1.45122 1.69758 1.76180 22.26561 22.46105 22.50850 22.54605 22.58038 22.64897 22.72437 31.46978 31.51942 41.52897 41.56797 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 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 -18.81817 -18.72688 -14.01432 -14.01166 -10.01236 -10.00555 -9.95827 -9.95400 -9.93730 -9.92970 -9.92243 -0.99730 -0.93903 -0.87792 -0.82113 -0.74831 -0.71418 -0.65497 -0.60867 -0.56564 -0.54208 -0.49639 -0.48958 -0.47589 -0.43660 -0.42899 -0.42205 -0.39820 -0.38093 -0.36254 -0.35672 -0.35053 -0.34168 -0.31111 -0.30262 -0.26512 -0.23415 -0.22635 -0.21966 -0.20093 -0.08546 -0.05561 0.00550 0.02913 0.08477 0.08689 0.09871 0.11199 0.12602 0.13377 0.14922 0.15045 0.16666 0.17105 0.17800 0.20379 0.21815 0.21886 0.22900 0.24466 0.25881 0.25926 0.28031 0.28911 0.29596 0.30743 0.33229 0.33408 0.34975 0.35781 0.37401 0.38336 0.39338 0.39463 0.39871 0.40994 0.44666 0.46235 0.47009 0.49111 0.51873 0.52948 0.57082 0.58588 0.59307 0.61688 0.63306 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-0.78421 -0.67130 -0.00162 -0.35230 0.20087 0.05650 0.00298 0.17180 0.74268 -0.15127 -0.01737 -0.40087 -0.33196 -0.10928 -0.00122 -0.19936 -0.54690 -0.00179 0.07203 0.08674 0.00463 0.56611 0.17717 0.00725 -0.36192 -0.25748 -0.06759 0.01970 -0.00398 -0.18730 -0.00326 -0.07306 -0.09951 -0.09626 -0.08946 0.37074 -0.00261 -0.43126 0.35641 0.67512 0.00033 -0.89749 -0.00218 -0.59842 1.51111 -0.50439 1.02578 -1.05937 0.05831 -0.91811 0.40850 -0.83227 -0.01583 0.58471 0.03067 0.16910 0.07839 -0.48199 -0.55085 0.09874 0.70667 -0.41109 -0.01230 -0.25727 -0.17703 -0.04406 -0.02937 0.00086 0.04185 -0.00890 -0.01810 -0.00665 -0.02251 -0.01433 -0.01202 -0.02252 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 17 H 1S 2S 18 H 1S 2S 19 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13230 0.85942 0.93895 0.90119 1.15884 1.00320 1.27667 0.38634 0.20764 0.46587 1.13252 0.85921 0.97142 0.85983 1.19023 1.14342 1.04381 0.35977 0.34519 0.38449 1.15967 0.83041 0.88073 0.72820 1.02415 1.04240 0.88788 0.06394 0.12594 0.30912 1.15914 0.83125 0.82710 0.73976 1.00539 0.98677 1.14866 0.22549 0.20349 0.51089 1.17432 0.81396 0.75286 0.45614 0.89080 0.90946 0.81727 -0.05352 -0.08397 0.21960 1.17442 0.81395 0.77604 0.30642 0.91315 0.79634 0.81017 0.10017 0.01561 0.18475 1.17444 0.81403 0.76197 0.54828 0.94893 0.92356 0.72137 0.04265 0.10603 0.20055 1.17436 0.81418 0.75350 0.51619 0.91160 0.93099 0.78362 -0.06697 0.13683 0.24041 1.17455 0.81405 0.79150 0.22659 0.89601 0.84044 0.74666 0.13061 0.05807 0.16096 1.17445 0.81421 0.77122 0.49254 0.96707 0.85530 0.75244 0.15205 0.13144 0.21368 1.17439 0.81428 0.75303 0.67182 0.82461 0.82943 0.96693 0.11555 0.14354 0.20118 0.50588 0.20021 0.51267 0.25064 0.51577 0.23993 0.50977 0.24425 0.50978 0.24424 0.51374 0.26151 0.47423 0.15125 0.48965 0.18274 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.330411 -0.289885 -0.052443 -0.637932 0.103074 0.108993 -0.241818 -0.194717 0.160551 -0.324397 -0.494745 0.293910 0.236691 0.244296 0.245978 0.245980 0.224750 0.374515 0.327607 0.00000 1.05262528e+00 -1.02240162e+00 -3.50046281e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6755 -2.5987 -0.8897 3.8345 -67.4707 -53.7441 -65.9199 10.7284 2.8726 2.3230 -5.0925 8.6341 -3.5416 10.7284 2.8726 2.3230 29.4959 -60.9020 -17.4537 24.9817 -47.1992 -13.4879 7.1877 -22.9199 -5.9684 7.2379 -1149.5744 -860.6651 -142.4724 156.6333 82.3804 32.7855 -78.6806 43.2966 -121.7148 -345.7011 -231.1553 -188.9605 -47.5447 24.8049 -3.3423 0 -530.8448959 8.409E-9 8.645E-5 -3.7861461,6.4192583,-2.6331122,7.9762973,2.1357276,1.7270679 C01 [X(C7H8N2O2)] 1.0526253 -1.0224016 -0.3500463 @ -0.000072641 -0.000241646 -0.000021764 0.000043165 -0.000102335 0.000026515 -0.000042527 -0.000071734 -0.000048184 0.000104291 -0.000080136 0.000161247 -0.000151763 -0.000075200 0.000093023 0.000170853 0.000126551 0.000047965 -0.000069799 -0.000017873 0.000061751 0.000085555 -0.000038080 -0.000033979 -0.000055177 0.000282911 -0.000214171 0.000046075 0.000206121 0.000003676 0.000007245 0.000046148 0.000007629 0.000041369 0.000006037 -0.000029316 0.000005690 0.000032085 0.000009915 -0.000017780 -0.000007886 0.000001227 0.000019697 -0.000014695 0.000014960 0.000004984 -0.000007657 -0.000018761 -0.000024632 -0.000019833 -0.000004187 -0.000027818 -0.000001019 -0.000066852 -0.000066786 -0.000021759 0.000009306 144.08709999999996 AuxInfo=1/0/N:11,8,7,10,5,9,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:19OO1N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s3s5;s5;s7;s2s4s5;s3s8;s1;s7;s8;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000252369 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:11,8,7,10,5,9,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:19OO1N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s3s5;s5;s7;s2s4s5;s3s8;s1;s7;s8;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8740.inp" -scrdir="/scratch/" chk=000252369-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 000252369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 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 (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| 0.000257 0.000086 0.010616 0.002633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.104509e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 589.8377120401 126 296 126 40 40 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,8,7,10,5,9,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:19OO1N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s3s5;s5;s7;s2s4s5;s3s8;s1;s7;s8;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.280505 0.000000 2.349308 4.881639 0.000000 2.699677 2.324384 4.353924 0.000000 2.431779 2.423372 2.458495 2.465124 0.000000 1.397691 3.761675 1.352629 3.001558 1.430501 0.000000 3.693272 2.804513 2.813778 3.728888 1.414108 2.413277 0.000000 4.163803 4.216349 2.434471 4.919537 2.456986 2.766263 1.411882 0.000000 3.012816 1.272835 3.877988 1.377589 1.513866 2.636525 2.494689 3.811186 0.000000 3.597447 5.043936 1.364147 5.125871 2.800582 2.332208 2.420692 1.410343 4.312749 0.000000 1.480435 5.758683 2.696357 4.086894 3.771811 2.456098 4.867927 5.001936 4.492734 4.058894 0.000000 4.568180 2.391681 3.908359 3.986185 2.143707 3.398955 1.095232 2.202539 2.617659 3.434840 5.845100 0.000000 5.256099 4.870515 3.415526 5.884870 3.454069 3.858822 2.189959 1.093084 4.684388 2.179021 6.051872 2.568477 0.000000 4.437902 6.122113 2.089053 6.189802 3.895123 3.302011 3.429519 2.191555 5.407875 1.095461 4.607863 4.370711 2.537047 0.000000 2.130688 6.202650 2.664008 4.701109 4.102807 2.754710 5.043014 4.995167 4.972119 3.937340 1.101921 6.057187 5.989268 4.342806 0.000000 2.130871 6.207663 2.667337 4.701797 4.106700 2.757641 5.047528 4.999624 4.976019 3.941374 1.101940 6.062062 5.993827 4.346560 1.795263 0.000000 2.050916 6.171013 3.768631 4.192512 4.482653 3.323438 5.711855 5.999134 4.903237 5.132624 1.100052 6.616455 7.068656 5.707582 1.818499 1.818496 0.000000 1.896237 3.236453 3.928188 1.024354 2.618423 2.620243 4.017731 5.003731 2.089066 4.921481 3.160971 4.512983 6.047632 5.921065 3.835940 3.835868 3.177827 0.000000 3.637122 2.543033 5.372589 1.018840 3.392531 4.020331 4.547328 5.817932 2.060535 6.116244 4.948329 4.622581 6.733176 7.188860 5.584508 5.584942 4.896829 1.787362 0.000000 C7H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,8,7,10,5,9,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:19OO1N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s3s5;s5;s7;s2s4s5;s3s8;s1;s7;s8;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 1.4074682 1.1151464 0.6246841 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= 17646 LenC2= 3257 LenP2D= 11681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.30D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.643571531335 -530.508693154465 0.134878376870 -530.752849853807 -0.244156699342 -530.772456016445 -0.019606162638 -530.839047934060 -0.066591917615 -530.844387277857 -0.005339343797 -530.844833132272 -0.000445854415 -530.844926097630 -0.000092965358 -530.844931920291 -0.000005822661 -530.844881772921 0.000050147370 -530.844881332185 0.000000440736 -530.844881993188 -0.000000661004 -530.844881988250 0.000000004939 -530.844882024114 -0.000000035864 -530.844882025855 -0.000000001742 -530.844882025960 -0.000000000105 -530.844882025971 -0.000000000010 -530.844882025971 0.000000000000 -530.844882026 18 5.283938352617e+02 -2.419944338430e+03 7.708679091025e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33063400. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.73D-15 1.67D-09 XBig12= 2.60D+02 8.61D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.73D-15 1.67D-09 XBig12= 1.07D+02 2.20D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 5.33D-01 1.09D-01. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 1.43D-04 1.32D-03. 44 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 3.63D-08 2.64D-05. 7 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 3.96D-12 2.62D-07. 2 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 5.74D-16 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 281 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.894 2.168 123.350 -0.012 0.035 43.474 231.749 -7.768 248.339 -0.074 0.168 63.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT551S Wed Feb 7 19:36:18 2018 -18.81817 -18.72687 -14.01432 -14.01165 -10.01236 -10.00555 -9.95827 -9.95400 -9.93730 -9.92970 -9.92243 -0.99730 -0.93903 -0.87792 -0.82113 -0.74831 -0.71418 -0.65498 -0.60867 -0.56564 -0.54207 -0.49639 -0.48958 -0.47589 -0.43660 -0.42900 -0.42205 -0.39820 -0.38094 -0.36254 -0.35672 -0.35053 -0.34168 -0.31111 -0.30262 -0.26512 -0.23415 -0.22634 -0.21966 -0.20092 -0.08547 -0.05561 0.00550 0.02914 0.08477 0.08689 0.09871 0.11199 0.12601 0.13377 0.14921 0.15045 0.16668 0.17106 0.17801 0.20379 0.21815 0.21886 0.22899 0.24467 0.25879 0.25928 0.28033 0.28910 0.29595 0.30740 0.33228 0.33407 0.34973 0.35779 0.37405 0.38338 0.39337 0.39464 0.39867 0.40993 0.44666 0.46235 0.47004 0.49110 0.51871 0.52950 0.57081 0.58588 0.59307 0.61687 0.63310 0.66974 0.69282 0.75134 0.76343 0.78244 0.79371 0.80147 0.82513 0.84622 0.87455 0.90457 0.94378 0.97868 1.02705 1.04561 1.04868 1.06331 1.08387 1.11429 1.12370 1.20017 1.21035 1.29153 1.33983 1.38172 1.45120 1.69759 1.76183 22.26561 22.46105 22.50849 22.54605 22.58038 22.64896 22.72436 31.46979 31.51942 41.52897 41.56799 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.330370 -0.289866 -0.052310 -0.637923 0.103130 0.108725 -0.241860 -0.194688 0.160556 -0.324384 -0.494663 0.293898 0.236722 0.244300 0.245977 0.245971 0.224721 0.374466 0.327597 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.330370 -0.289866 -0.052310 0.064139 0.103130 0.108725 0.052038 0.042033 0.160556 -0.080084 0.222007 0.00000 1.30184662e+00 -7.62364522e-01 -2.77653802e-04 1.15894350e+02 2.16756532e+00 1.23349787e+02 -1.18637380e-02 3.53857101e-02 4.34736395e+01 -12.3775 -10.4445 -0.0007 0.0001 0.0008 4.7649 69.7124 114.8174 119.7499 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 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|A|A|A|A|A|A 69.7085 114.8128 119.7493 155.0142 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