Gaussian 09 GINC-KIMIK2064 CBGUSER 000235466 EM64L-G09RevD.01 17-Dec-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 164.07849999999996 0 1 AuxInfo=1/0/N:10,8,9,11,12,7,5,4,6,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,10.1,11.1,12.1/rA:18O1O1O1NNNNC3C3C3C3C3HHHHHH/rB:;;;;;s6;;s1s4s8;s5s8;s2s6s8;s3s4s5;s10;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26438.inp" -scrdir="/scratch/" chk=000235466.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 9 11 12 9 12 14 10 12 15 7 11 16 17 18 9 10 11 13 1.2138 1.2298 1.2098 1.4442 1.4061 1.0332 1.3828 1.4452 1.0269 1.4171 1.3887 1.0333 1.0313 1.0313 1.4563 1.3723 1.486 1.1089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 10 10 12 7 7 11 6 6 17 9 9 10 1 1 4 5 5 8 2 2 6 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 14 14 12 15 15 11 16 16 17 18 18 10 11 11 4 8 8 8 13 13 6 8 8 4 5 5 125.1381 117.6617 117.2002 122.293 121.1228 116.5842 121.8203 113.4113 124.7685 109.6636 109.6656 105.3817 121.5091 121.8473 116.6436 116.5265 128.7441 114.7294 121.2829 117.8362 120.881 120.2189 121.3731 118.408 125.0024 119.9501 115.0475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 14 9 9 14 14 12 12 15 15 10 10 15 15 11 11 16 16 7 7 16 16 10 10 11 11 9 9 11 11 9 9 10 10 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 12 12 12 12 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 1 8 1 8 3 5 3 5 8 13 8 13 3 4 3 4 17 18 17 18 2 8 2 8 1 4 1 4 5 13 5 13 2 6 2 6 -179.9962 0.0031 0.0038 -179.9968 179.9969 -0.0043 -0.0031 179.9956 0.009 -179.9893 -179.9797 0.022 179.9971 -0.0018 -0.0137 179.9875 57.6481 -57.6181 -122.3282 122.4056 0.0188 -179.994 179.9923 -0.0205 -179.9965 0.0043 0.0022 -179.997 -0.0103 179.9879 179.991 -0.0108 -179.9889 0.0241 0.0098 -179.9772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3323 LenP2D= 11879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.39D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00954 0.01068 0.01215 0.01275 0.01327 0.01405 0.01412 0.01460 0.01465 0.01529 0.01621 0.01847 0.02024 0.02212 0.04987 0.14413 0.15652 0.16000 0.16000 0.16074 0.16372 0.19990 0.22024 0.22594 0.24213 0.24714 0.24997 0.25010 0.25875 0.32118 0.32747 0.34322 0.35350 0.37933 0.40880 0.42304 0.42477 0.42587 0.42833 0.43099 0.43439 0.47245 0.48097 0.49392 0.58475 0.81077 0.91121 0.98599 RFO step: Lambda=-6.07034060D-06. 1 2 3 0.00207454 0.00000368 0.00000000 0.00000319 0.00000098 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.40244 2.41162 2.37385 2.68990 2.64955 1.93840 2.60421 2.67827 1.93215 2.68949 2.60940 1.94744 1.94788 1.94793 2.77609 2.61096 2.84197 2.06861 2.23512 2.02406 2.02400 2.15655 2.11743 2.00920 2.12968 2.05779 2.09571 1.92193 1.92218 1.91948 2.07432 2.16841 2.04046 2.07796 2.20929 1.99594 2.13736 2.06930 2.07652 2.14709 2.11515 2.02095 2.17356 2.14256 1.96707 -3.14118 -0.00132 0.00086 3.14072 -3.14123 0.00096 -0.00008 -3.14107 0.00007 3.14139 3.14119 -0.00066 -3.14128 -0.00027 0.00076 -3.14142 1.05774 -1.06205 -2.08282 2.08058 -0.00014 -3.14075 3.14039 -0.00022 3.14067 0.00096 -0.00122 -3.14093 -0.00043 3.14142 3.14144 0.00011 3.14130 -0.00126 -0.00059 3.14003 -0.00040 -0.00102 -0.00112 0.00005 0.00045 -0.00007 0.00037 0.00010 -0.00003 -0.00084 0.00025 -0.00029 -0.00001 -0.00001 -0.00001 -0.00024 -0.00011 -0.00005 -0.00014 0.00025 -0.00011 0.00006 -0.00005 -0.00001 -0.00003 -0.00006 0.00009 -0.00002 -0.00002 -0.00002 0.00029 -0.00042 0.00013 0.00023 -0.00023 0.00000 -0.00020 -0.00006 0.00026 0.00011 0.00016 -0.00027 0.00000 0.00001 -0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00003 -0.00005 0.00001 0.00004 -0.00001 0.00006 0.00001 0.00006 -0.00002 0.00006 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00005 0.00000 0.00005 -0.00002 0.00004 0.00002 0.00005 -0.00003 0.00001 -0.00005 0.00001 0.00001 0.00003 -0.00001 -0.00004 0.00001 0.00001 -0.00005 0.00002 -0.00006 -0.00001 0.00006 -0.00008 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00009 -0.00009 0.00001 0.00003 -0.00013 0.00009 0.00007 0.00000 -0.00007 0.00001 0.00000 -0.00001 0.00008 0.00010 -0.00018 0.00002 0.00000 -0.00003 -0.00004 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00007 -0.00005 0.00005 0.00003 -0.00001 0.00006 0.00001 0.00005 -0.00001 0.00005 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00006 0.00001 0.00005 -0.00051 -0.00141 -0.00134 -0.00008 0.00113 -0.00016 0.00097 0.00029 -0.00008 -0.00200 0.00058 -0.00046 -0.00006 -0.00008 0.00026 -0.00062 0.00004 -0.00005 -0.00084 0.00180 -0.00096 0.00033 -0.00037 0.00004 -0.00024 -0.00056 0.00080 0.00011 0.00013 -0.00064 0.00080 -0.00061 -0.00019 0.00025 -0.00057 0.00033 -0.00087 -0.00059 0.00146 -0.00022 -0.00004 0.00026 -0.00015 -0.00010 0.00025 -0.00290 0.00200 -0.00297 0.00194 0.00044 -0.00144 0.00051 -0.00138 0.00013 0.00027 -0.00025 -0.00011 -0.00157 0.00027 -0.00122 0.00063 -0.00076 -0.00012 -0.00161 -0.00098 0.00200 -0.00069 0.00288 0.00018 0.00396 -0.00138 0.00388 -0.00146 0.00047 0.00033 0.00054 0.00040 0.00084 0.00348 0.00076 0.00340 -0.00053 -0.00137 -0.00132 -0.00002 0.00110 -0.00015 0.00092 0.00030 -0.00008 -0.00197 0.00057 -0.00049 -0.00005 -0.00006 0.00022 -0.00060 -0.00002 -0.00006 -0.00078 0.00172 -0.00093 0.00033 -0.00036 0.00003 -0.00023 -0.00054 0.00078 0.00003 0.00004 -0.00063 0.00084 -0.00074 -0.00010 0.00031 -0.00058 0.00026 -0.00086 -0.00059 0.00145 -0.00014 0.00006 0.00008 -0.00012 -0.00010 0.00022 -0.00294 0.00203 -0.00301 0.00196 0.00045 -0.00146 0.00051 -0.00140 0.00013 0.00027 -0.00025 -0.00011 -0.00159 0.00028 -0.00123 0.00064 -0.00079 -0.00005 -0.00167 -0.00092 0.00204 -0.00070 0.00293 0.00020 0.00401 -0.00140 0.00393 -0.00148 0.00047 0.00033 0.00055 0.00040 0.00085 0.00354 0.00077 0.00346 2.40192 2.41024 2.37253 2.68987 2.65064 1.93825 2.60512 2.67857 1.93207 2.68752 2.60997 1.94695 1.94783 1.94786 2.77630 2.61037 2.84195 2.06855 2.23434 2.02577 2.02307 2.15688 2.11707 2.00923 2.12945 2.05725 2.09648 1.92196 1.92222 1.91885 2.07515 2.16767 2.04036 2.07827 2.20871 1.99620 2.13650 2.06871 2.07797 2.14695 2.11521 2.02103 2.17343 2.14245 1.96730 3.13906 0.00071 -0.00215 -3.14050 -3.14078 -0.00050 0.00043 3.14071 0.00020 -3.14152 3.14094 -0.00077 3.14032 0.00001 -0.00048 -3.14078 1.05695 -1.06210 -2.08448 2.07965 0.00189 -3.14145 -3.13986 -0.00002 -3.13850 -0.00044 0.00271 3.14077 0.00004 -3.14143 -3.14120 0.00051 -3.14104 0.00227 0.00018 -3.13970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001115 0.000235 0.009366 0.002075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.929263e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 9 11 12 9 12 14 10 12 15 7 11 16 17 18 9 10 11 13 1.2713 1.2762 1.2562 1.4234 1.4021 1.0258 1.3781 1.4173 1.0224 1.4232 1.3808 1.0305 1.0308 1.0308 1.469 1.3817 1.5039 1.0947 -DE/DX = -0.0004|-DE/DX = -0.001|-DE/DX = -0.0011|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 9 9 12 10 10 12 7 7 11 6 6 17 9 9 10 1 1 4 5 5 8 2 2 6 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 14 14 12 15 15 11 16 16 17 18 18 10 11 11 4 8 8 8 13 13 6 8 8 4 5 5 128.0631 115.97 115.9669 123.5615 121.3197 115.1188 122.0219 117.9028 120.0752 110.1186 110.1328 109.9779 118.8496 124.2408 116.9096 119.0581 126.583 114.3588 122.462 118.562 118.976 123.0191 121.189 115.7919 124.5356 122.7594 112.705 -DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 D33 D34 D35 12 12 14 14 9 9 14 14 12 12 15 15 10 10 15 15 11 11 16 16 7 7 16 16 10 10 11 11 9 9 11 11 9 9 10 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 12 12 12 12 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 1 8 1 8 3 5 3 5 8 13 8 13 3 4 3 4 17 18 17 18 2 8 2 8 1 4 1 4 5 13 5 13 2 6 2 180.0237 -0.0754 0.0493 -180.0499 -179.979 0.0552 -0.0045 180.0297 0.0038 -180.0113 179.977 -0.0381 180.0181 -0.0154 0.0433 -179.9902 60.6039 -60.8511 -119.3366 119.2083 -0.0083 -179.9516 -180.069 -0.0123 -180.0528 0.0551 -0.0701 180.0379 -0.0249 -180.0097 -180.0089 0.0063 -180.0169 -0.0725 -0.0338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 0 164.07849999999996 AuxInfo=1/0/N:10,8,9,11,12,7,5,4,6,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,10.1,11.1,12.1/rA:18O1O1O1NNNNC3C3C3C3C3HHHHHH/rB:;;;;;s6;;s1s4s8;s5s8;s2s6s8;s3s4s5;s10;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 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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 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 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 O 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 N 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 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4.342211 4.860935 0.000000 4.058143 2.834191 7.868283 5.764305 6.169779 1.423218 0.000000 2.449588 2.424491 4.159260 2.430878 2.419105 2.444492 3.786908 0.000000 1.271318 3.777121 3.687452 1.423432 2.832879 2.931441 4.349975 1.469041 0.000000 3.653670 2.793633 3.610263 2.724178 1.378086 3.685150 4.908712 1.381662 2.454750 0.000000 3.080971 1.276174 5.657919 3.856813 3.757686 1.380834 2.452825 1.503904 2.627933 2.459991 0.000000 3.653495 5.122862 1.256188 1.402079 1.417278 5.218689 6.622878 2.903235 2.540251 2.463190 4.402978 0.000000 4.570877 2.414777 4.477364 3.818387 2.130702 3.989138 4.997107 2.138378 3.450458 1.094659 2.620806 3.434988 0.000000 2.497258 5.771977 2.565836 1.025758 3.274598 4.965873 6.362034 3.354500 2.087365 3.749931 4.693137 2.068196 4.844129 0.000000 5.121886 4.758555 2.534411 3.263243 1.022449 5.755372 7.007418 3.344716 3.855114 2.099852 4.559843 2.069867 2.434527 4.106124 0.000000 1.961554 3.251293 6.193434 3.920583 4.939396 1.030543 2.111944 2.593170 2.512873 3.963342 2.096417 5.009348 4.505236 4.366102 5.911861 0.000000 4.646656 2.833673 8.221346 6.209809 6.417312 2.024166 1.030774 4.127038 4.830773 5.120575 2.737674 6.975388 5.080619 6.857013 7.195617 2.781677 0.000000 4.645015 2.836933 8.222830 6.210228 6.419851 2.024353 1.030799 4.128628 4.831019 5.123365 2.739449 6.976941 5.084274 6.856660 7.198763 2.781227 1.688514 0.000000 2.2098687 0.5561131 0.4454294 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3319 LenP2D= 11849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.45D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -637.754513952241 -637.712671225082 0.041842727160 -637.843898003743 -0.131226778661 -635.476240303183 2.367657700560 -637.929071451805 -2.452831148621 -638.010451892576 -0.081380440772 -638.008568143963 0.001883748613 -638.057738479991 -0.049170336028 -638.069244109408 -0.011505629417 -638.070220253274 -0.000976143866 -638.070303032286 -0.000082779011 -638.070316048749 -0.000013016463 -638.070316969374 -0.000000920626 -638.070280253674 0.000036715700 -638.070280101887 0.000000151787 -638.070280419336 -0.000000317449 -638.070280449388 -0.000000030052 -638.070280463026 -0.000000013638 -638.070280464573 -0.000000001547 -638.070280464642 -0.000000000069 -638.070280464655 -0.000000000013 -638.070280464662 -0.000000000007 -638.070280465 22 6.358166122371e+02 -2.876103674630e+03 9.113246888521e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.09001860e-01 -8.46247990e-01 -8.63095932e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 0.041697591 0.067353193 0.006293422 0.026265322 -0.059587356 -0.009385057 -0.068857183 0.001606439 0.004362552 0.004515584 -0.018490803 -0.002675702 0.009733227 0.010654110 0.000828183 -0.006282143 0.018786179 0.002814241 0.008577997 -0.009039674 -0.001709330 0.007876479 0.004659618 0.000150186 -0.049937916 -0.046885336 -0.003153317 -0.010905338 -0.012259558 -0.000966529 -0.010290827 0.048079738 0.006903589 0.052595092 -0.007629495 -0.004164873 -0.002110591 0.009667590 0.001414139 0.003937175 -0.006324402 -0.001055740 -0.000511384 0.005899489 0.000785804 -0.005984763 -0.010246280 -0.000955149 -0.000502213 0.002600134 -0.005265353 0.000183889 0.001156415 0.005778935 0.068857183 0.022488494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -638.084368810127 -638.084472235199 -0.000103425072 -638.084425823020 0.000046412179 -638.084481663830 -0.000055840809 -638.084484276164 -0.000002612334 -638.084467715306 0.000016560858 -638.084467405070 0.000000310235 -638.084467856666 -0.000000451596 -638.084467872427 -0.000000015761 -638.084467892053 -0.000000019626 -638.084467893478 -0.000000001425 -638.084467893489 -0.000000000011 -638.084467893491 -0.000000000002 -638.084467893 13 6.353512345136e+02 -2.864646579398e+03 9.058038375577e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -18.780461 -18.777878 -18.743431 -14.100568 -14.082394 -14.051400 -14.021988 -10.079246 -10.051017 -10.016977 -10.004842 -9.956862 -1.018386 -0.987268 -0.961728 -0.929965 -0.893992 -0.880023 -0.771526 -0.735419 -0.660207 -0.639821 -0.596678 -0.548639 -0.537137 -0.498752 -0.479863 -0.465506 -0.457151 -0.444467 -0.441393 -0.398678 -0.392024 -0.386495 -0.371272 -0.358987 -0.338914 -0.274080 -0.269515 -0.249768 -0.244262 -0.230527 -0.222321 -0.213686 -0.112266 -0.076427 -0.023461 0.013481 0.050997 0.055299 0.061788 0.087068 0.100553 0.109221 0.120620 0.125820 0.143234 0.158378 0.184569 0.193254 0.202051 0.203569 0.237657 0.267444 0.274426 0.280494 0.284020 0.297563 0.306860 0.319125 0.333167 0.346238 0.353821 0.382696 0.403634 0.424242 0.429675 0.444705 0.456063 0.463878 0.482647 0.502718 0.506112 0.522659 0.531544 0.537607 0.581128 0.590595 0.596815 0.632114 0.679027 0.706454 0.733077 0.736157 0.758692 0.770257 0.779863 0.783662 0.791293 0.802563 0.810718 0.892371 0.910019 0.921609 0.928836 0.943448 0.959283 0.987741 1.026321 1.070596 1.105161 1.157546 1.207013 1.259013 1.342685 1.374092 1.436807 1.614773 1.659622 1.701005 22.247074 22.350622 22.518633 22.536436 22.654369 31.386182 31.410502 31.431223 31.482313 41.500812 41.525172 41.553338 29.117563 29.117335 29.118098 22.044162 22.043658 22.046250 22.050498 15.959135 15.957088 15.956932 15.955039 15.952928 2.267405 2.532257 2.349267 2.238205 2.275435 2.203323 1.861484 1.960623 1.703644 1.911449 1.638881 1.634647 1.652151 1.533806 1.604714 1.289440 1.288004 1.849383 1.870330 2.366526 1.482360 2.270626 1.469014 2.366817 1.682517 2.168023 2.376198 2.408815 1.837487 2.049245 2.376854 1.837999 1.832629 2.259559 2.334906 1.310706 1.593742 1.417119 2.251023 2.129139 2.121040 2.300697 1.890823 1.954023 1.402927 2.130613 1.668555 1.583108 1.150382 1.736275 2.033552 2.080904 1.241130 1.860662 1.255737 1.376655 2.184838 2.619784 1.940898 2.936798 1.363136 2.143819 2.272974 3.225019 1.522497 2.336689 3.092103 2.077351 2.224185 2.559439 1.823171 2.945464 2.158967 2.812588 2.131392 2.197303 1.985720 2.197147 2.541684 2.624517 2.641550 2.580061 2.668487 2.686550 2.788755 2.622444 2.906903 2.678385 2.548991 2.837475 3.034125 2.846959 2.718278 2.965126 2.821763 2.857951 2.969313 3.099469 2.769467 2.836913 2.914786 3.424258 3.443856 3.692385 3.749245 5.112242 5.145707 5.190305 57.409529 57.399725 57.397381 57.401902 57.391255 80.081732 80.082195 80.073005 80.058899 105.846117 105.843760 105.843842 6.353512345136D+02 PT424.300S 2017-12-17T10:23:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N N N C C C C C H H H H H H -0.232424 -0.276374 -0.195975 -0.423370 -0.374297 -0.415203 -0.492743 0.071720 0.192374 -0.193254 0.176723 0.164454 0.302441 0.366768 0.355781 0.378182 0.297588 0.297610 0.00000 -14.05140 -14.02199 -10.07925 -10.05102 -10.01698 -10.00484 -9.95686 -1.01839 -0.98727 -0.96173 -0.92996 -0.89399 -0.88002 -0.77153 -0.73542 -0.66021 -0.63982 -0.59668 -0.54864 -0.53714 -0.49875 -0.47986 -0.46551 -0.45715 -0.44447 -0.44139 -0.39868 -0.39202 -0.38649 -0.37127 -0.35899 -0.33891 -0.27408 -0.26952 -0.24977 -0.24426 -0.23053 -0.22232 -0.21369 -0.11227 -0.07643 -0.02346 0.01348 0.05100 0.05530 0.06179 0.08707 0.10055 0.10922 0.12062 0.12582 0.14323 0.15838 0.18457 0.19325 0.20205 0.20357 0.23766 0.26744 0.27443 0.28049 0.28402 0.29756 0.30686 0.31912 0.33317 0.34624 0.35382 0.38270 0.40363 0.42424 0.42968 0.44470 0.45606 0.46388 0.48265 0.50272 0.50611 0.52266 0.53154 0.53761 0.58113 0.59060 0.59682 0.63211 0.67903 0.70645 0.73308 0.73616 0.75869 0.77026 0.77986 0.78366 0.79129 0.80256 0.81072 0.89237 0.91002 0.92161 0.92884 0.94345 0.95928 0.98774 1.02632 1.07060 1.10516 1.15755 1.20701 1.25901 1.34269 1.37409 1.43681 1.61477 1.65962 1.70101 22.24707 22.35062 22.51863 22.53644 22.65437 31.38618 31.41050 31.43122 31.48231 41.50081 41.52517 41.55334 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 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 -18.78046 -18.77788 -18.74343 -14.10057 -14.08239 -14.05140 -14.02199 -10.07925 -10.05102 -10.01698 -10.00484 -9.95686 -1.01839 -0.98727 -0.96173 -0.92996 -0.89399 -0.88002 -0.77153 -0.73542 -0.66021 -0.63982 -0.59668 -0.54864 -0.53714 -0.49875 -0.47986 -0.46551 -0.45715 -0.44447 -0.44139 -0.39868 -0.39202 -0.38649 -0.37127 -0.35899 -0.33891 -0.27408 -0.26952 -0.24977 -0.24426 -0.23053 -0.22232 -0.21369 -0.11227 -0.07643 -0.02346 0.01348 0.05100 0.05530 0.06179 0.08707 0.10055 0.10922 0.12062 0.12582 0.14323 0.15838 0.18457 0.19325 0.20205 0.20357 0.23766 0.26744 0.27443 0.28049 0.28402 0.29756 0.30686 0.31912 0.33317 0.34624 0.35382 0.38270 0.40363 0.42424 0.42968 0.44470 0.45606 0.46388 0.48265 0.50272 0.50611 0.52266 0.53154 0.53761 0.58113 0.59060 0.59682 0.63211 0.67903 0.70645 0.73308 0.73616 0.75869 0.77026 0.77986 0.78366 0.79129 0.80256 0.81072 0.89237 0.91002 0.92161 0.92884 0.94345 0.95928 0.98774 1.02632 1.07060 1.10516 1.15755 1.20701 1.25901 1.34269 1.37409 1.43681 1.61477 1.65962 1.70101 22.24707 22.35062 22.51863 22.53644 22.65437 31.38618 31.41050 31.43122 31.48231 41.50081 41.52517 41.55334 0.00009 0.58056 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.03023 -0.10150 0.01992 0.02854 0.00265 0.04643 0.02226 0.00500 -0.00812 0.03896 0.00297 -0.00389 -0.00702 0.00577 -0.00398 -0.00001 0.00003 -0.00553 -0.04394 0.00593 -0.00018 -0.04840 0.00002 0.00634 0.00001 0.00001 -0.00154 0.00248 0.00000 0.00002 0.00163 -0.00335 0.00000 0.00001 0.00001 -0.00179 0.00543 0.00964 0.00001 0.02241 -0.02770 -0.01886 0.02442 -0.00034 0.00002 -0.00859 0.01269 0.01288 0.00006 -0.01489 0.03018 0.00050 0.00014 0.01809 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5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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 O 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 N 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 1.13251 0.85919 0.97067 0.87276 1.24840 1.08380 1.04540 0.41261 0.26068 0.38949 1.13252 0.85921 0.97076 0.86007 1.25865 1.06669 1.05176 0.42472 0.27777 0.39871 1.13254 0.85916 0.97737 0.85186 1.01987 1.29655 1.05884 0.21241 0.43690 0.38331 1.15920 0.83107 0.83277 0.72495 0.97900 0.99429 1.14396 0.07916 0.19417 0.45994 1.15913 0.83116 0.83163 0.71307 0.99064 0.99689 1.14249 0.05783 0.18164 0.44193 1.15920 0.83113 0.82806 0.72644 0.88756 1.01537 1.17860 0.11972 0.18107 0.47131 1.15944 0.83102 0.85280 0.77445 0.81345 1.23545 0.97665 0.15078 0.51366 0.19153 1.17424 0.81407 0.74851 0.44219 0.90640 0.88506 0.85402 -0.03249 -0.14318 0.25859 1.17453 0.81399 0.78935 0.23801 0.83108 0.90627 0.75257 0.05847 0.09152 0.16033 1.17443 0.81408 0.76708 0.51774 0.83443 1.00687 0.73250 0.02128 0.15423 0.18043 1.17451 0.81403 0.78954 0.21329 0.89064 0.85220 0.75455 0.12748 0.03250 0.17365 1.17446 0.81445 0.79396 0.13120 0.87388 0.83988 0.79117 0.04878 0.21432 0.15347 0.50112 0.18758 0.47937 0.14904 0.48429 0.15571 0.47027 0.14829 0.49701 0.19899 0.49700 0.19900 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N N N C C C C C H H H H H H -0.275527 -0.300860 -0.228814 -0.398493 -0.346398 -0.398464 -0.499225 0.092586 0.183878 -0.203066 0.177616 0.164441 0.311305 0.371586 0.360006 0.381439 0.303997 0.303991 0.00000 -3.38448928e-01 -8.57897616e-01 -9.31546473e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8603 -2.1806 -0.2368 2.3560 -79.7367 -70.0839 -67.4933 2.3865 1.1626 -0.2280 -7.2987 2.3541 4.9446 2.3865 1.1626 -0.2280 84.6127 -42.8257 20.7419 -50.8860 -11.7605 3.1449 3.9477 -3.7419 6.5266 -7.0567 -2435.6983 -587.0144 -85.5084 -138.5939 57.1505 -37.0525 -25.2397 49.2442 -31.0356 -482.4271 -346.7436 -116.3096 -10.4986 28.2500 -16.8493 0 -638.0844679 5.893E-9 4.187E-4 -5.4264258,1.7501996,3.6762262,1.7742831,0.8643458,-0.1695406 C01 [X(C5H6N4O3)] -0.3384489 -0.8578976 -0.0931546 @ -0.000006943 -0.000423707 -0.000156960 -0.000395435 0.000923236 0.000187433 0.001111784 0.000004041 -0.000088802 0.000334409 0.000583090 -0.000004682 -0.000328572 0.000025614 -0.000001696 0.000611647 0.000493973 0.000032755 -0.000820989 0.000101377 0.000044738 -0.000378410 -0.000187734 -0.000045755 0.000218047 0.000419201 0.000244605 0.000853270 0.000002542 -0.000052008 0.000309301 -0.001174641 -0.000287631 -0.001441494 -0.000310165 0.000117263 -0.000158627 -0.000030562 0.000015792 -0.000132464 -0.000148977 -0.000010060 0.000037032 0.000015341 0.000002688 0.000204863 -0.000228395 0.000015858 -0.000007571 -0.000046706 0.000018499 -0.000009847 -0.000017527 -0.000032034 164.07849999999996 AuxInfo=1/0/N:10,8,9,11,12,7,5,4,6,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,10.1,11.1,12.1/rA:18O1O1O1NNNNC3C3C3C3C3HHHHHH/rB:;;;;;s6;;s1s4s8;s5s8;s2s6s8;s3s4s5;s10;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000235466 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H6N4O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.07849999999996 0 1 AuxInfo=1/0/N:10,8,9,11,12,7,5,4,6,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,10.1,11.1,12.1/rA:18O1O1O1NNNNC3C3C3C3C3HHHHHH/rB:;;;;;s6;;s1s4s8;s5s8;s2s6s8;s3s4s5;s10;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23262.inp" -scrdir="/scratch/" chk=000235466-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001429 0.000423 0.005186 0.001964 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.384904e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 685.4070145578 132 312 132 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07849999999996 AuxInfo=1/0/N:10,8,9,11,12,7,5,4,6,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,10.1,11.1,12.1/rA:18O1O1O1NNNNC3C3C3C3C3HHHHHH/rB:;;;;;s6;;s1s4s8;s5s8;s2s6s8;s3s4s5;s10;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.350041 0.000000 4.676437 6.341621 0.000000 2.323848 4.853427 2.353897 0.000000 4.100547 4.170715 2.348072 2.347024 0.000000 2.773469 2.335769 6.458053 4.342211 4.860935 0.000000 4.058143 2.834191 7.868284 5.764305 6.169779 1.423218 0.000000 2.449588 2.424491 4.159261 2.430878 2.419105 2.444492 3.786908 0.000000 1.271317 3.777121 3.687452 1.423432 2.832879 2.931441 4.349975 1.469042 0.000000 3.653671 2.793633 3.610263 2.724178 1.378086 3.685151 4.908712 1.381662 2.454751 0.000000 3.080971 1.276174 5.657919 3.856812 3.757687 1.380834 2.452825 1.503904 2.627933 2.459991 0.000000 3.653496 5.122862 1.256188 1.402080 1.417278 5.218690 6.622879 2.903235 2.540252 2.463190 4.402979 0.000000 4.570877 2.414776 4.477365 3.818387 2.130703 3.989138 4.997107 2.138378 3.450458 1.094659 2.620806 3.434989 0.000000 2.497258 5.771976 2.565837 1.025758 3.274597 4.965873 6.362034 3.354500 2.087364 3.749931 4.693137 2.068197 4.844129 0.000000 5.121886 4.758555 2.534412 3.263244 1.022449 5.755372 7.007419 3.344716 3.855114 2.099852 4.559843 2.069867 2.434527 4.106124 0.000000 1.961554 3.251293 6.193434 3.920582 4.939396 1.030543 2.111944 2.593171 2.512872 3.963342 2.096417 5.009348 4.505236 4.366102 5.911861 0.000000 4.646656 2.833673 8.221346 6.209808 6.417312 2.024166 1.030773 4.127037 4.830772 5.120575 2.737674 6.975388 5.080619 6.857013 7.195617 2.781676 0.000000 4.645015 2.836934 8.222831 6.210228 6.419852 2.024353 1.030799 4.128629 4.831020 5.123365 2.739450 6.976942 5.084275 6.856660 7.198763 2.781227 1.688513 0.000000 C5H6N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07849999999996 AuxInfo=1/0/N:10,8,9,11,12,7,5,4,6,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,10.1,11.1,12.1/rA:18O1O1O1NNNNC3C3C3C3C3HHHHHH/rB:;;;;;s6;;s1s4s8;s5s8;s2s6s8;s3s4s5;s10;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 2.2098684 0.5561131 0.4454293 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= 3570 NPrTT= 18798 LenC2= 3319 LenP2D= 11849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.45D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -637.756858753192 -637.699777704407 0.057081048786 -637.867325257262 -0.167547552855 -635.181712687836 2.685612569426 -637.926643326328 -2.744930638491 -638.028402376426 -0.101759050098 -638.076580524092 -0.048178147666 -638.083056027222 -0.006475503130 -638.084354357158 -0.001298329936 -638.084505324405 -0.000150967247 -638.084513028006 -0.000007703601 -638.084515691750 -0.000002663745 -638.084469073481 0.000046618269 -638.084469001122 0.000000072359 -638.084469169959 -0.000000168836 -638.084469202271 -0.000000032312 -638.084469212375 -0.000000010104 -638.084469213649 -0.000000001274 -638.084469213751 -0.000000000103 -638.084469213751 0.000000000000 -638.084469213749 0.000000000002 -638.084469214 21 6.353511645444e+02 -2.864646498761e+03 9.058038504448e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712829. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 3.25D+02 1.18D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 1.34D+02 2.65D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 5.87D-01 1.19D-01. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 8.12D-04 4.25D-03. 48 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 3.16D-07 7.60D-05. 12 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 2.25D-11 5.88D-07. 2 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 2.88D-15 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 278 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.813 -9.036 95.510 0.013 -0.010 41.867 275.881 -47.457 233.693 0.044 -0.026 61.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT490.700S 2017-12-17T10:26:01.000+01:00 -18.78046 -18.77788 -18.74343 -14.10057 -14.08239 -14.05140 -14.02199 -10.07925 -10.05102 -10.01698 -10.00484 -9.95687 -1.01839 -0.98727 -0.96173 -0.92997 -0.89399 -0.88002 -0.77153 -0.73542 -0.66021 -0.63982 -0.59668 -0.54864 -0.53714 -0.49875 -0.47986 -0.46551 -0.45715 -0.44447 -0.44139 -0.39868 -0.39203 -0.38649 -0.37127 -0.35899 -0.33891 -0.27408 -0.26951 -0.24977 -0.24426 -0.23052 -0.22232 -0.21369 -0.11227 -0.07643 -0.02346 0.01348 0.05100 0.05531 0.06179 0.08706 0.10055 0.10922 0.12061 0.12582 0.14324 0.15837 0.18459 0.19326 0.20205 0.20358 0.23765 0.26745 0.27443 0.28051 0.28406 0.29757 0.30687 0.31912 0.33318 0.34623 0.35383 0.38268 0.40364 0.42423 0.42968 0.44469 0.45606 0.46389 0.48267 0.50270 0.50610 0.52265 0.53153 0.53761 0.58115 0.59059 0.59684 0.63209 0.67902 0.70647 0.73305 0.73614 0.75870 0.77025 0.77987 0.78364 0.79131 0.80255 0.81070 0.89237 0.91002 0.92161 0.92884 0.94345 0.95928 0.98774 1.02634 1.07054 1.10518 1.15755 1.20704 1.25903 1.34268 1.37409 1.43680 1.61478 1.65962 1.70102 22.24707 22.35062 22.51864 22.53644 22.65437 31.38618 31.41050 31.43123 31.48232 41.50081 41.52517 41.55333 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N N N C C C C C H H H H H H -0.275516 -0.300856 -0.228812 -0.398576 -0.346467 -0.398449 -0.499250 0.092607 0.183935 -0.203061 0.177598 0.164490 0.311357 0.371578 0.360001 0.381422 0.304007 0.303993 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 O N N N N C C C C C -0.275516 -0.300856 -0.228812 -0.026998 0.013535 -0.017026 0.108749 0.092607 0.183935 0.108295 0.177598 0.164490 0.00000 3.89465250e-01 -8.41168621e-01 1.08040462e-03 1.45813307e+02 -9.03636516e+00 9.55096746e+01 1.31432171e-02 -9.55277309e-03 4.18665941e+01 -65.2734 -0.0009 0.0001 0.0004 4.4427 6.1458 8.1335 67.6807 93.1655 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 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 -64.7688 67.6791 93.1364 161.3895 171.3391 174.5751 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