Gaussian 09 GINC-KIMIK2025 CBGUSER 000208827 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.14289999999994 0 1 AuxInfo=1/0/N:13,14,10,12,11,7,9,8,6,5,2,3,4,1/E:(11,12)/CRV:4.3,5.3,6.2,7.2,8.2,10.1,11.1,12.1/rA:22SO1O1OO1NN2N2N2CC3C3CCHHHHHHHH/rB:s1;s1;;;;;s6;s7s8;s1;s1s6s7;s4s5s10;s6;s4;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20606.inp" -scrdir="/scratch/" chk=000208827.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 000208827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 4 5 6 6 6 7 7 8 10 10 10 13 13 13 14 14 14 2 3 10 11 12 14 12 8 11 13 9 11 9 12 15 16 17 18 19 20 21 22 1.4331 1.4457 1.7596 1.7588 1.3731 1.456 1.2042 1.3601 1.3938 1.4648 1.3399 1.3681 1.3187 1.4937 1.1184 1.1275 1.1181 1.1086 1.1081 1.0953 1.0959 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 10 12 8 8 11 9 6 7 1 1 1 12 12 15 1 1 6 4 4 5 6 6 6 17 17 18 4 4 4 20 20 21 1 1 1 1 1 1 4 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 10 11 10 11 11 14 11 13 13 11 9 8 12 15 16 15 16 16 6 7 7 5 10 10 17 18 19 18 19 19 20 21 22 21 22 22 120.3166 110.6955 107.9887 110.5291 103.2016 102.2434 116.4714 107.1824 124.3726 128.4432 106.6554 107.6074 111.4778 112.8202 111.6108 111.9437 108.3591 109.2958 102.245 127.4447 125.4766 107.0768 123.4688 108.0442 128.4707 110.5312 110.8182 110.9739 108.152 108.3425 107.9172 109.1678 102.3318 110.0061 111.8891 110.9665 112.1213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2 2 2 3 3 3 11 11 11 2 2 3 3 10 10 14 14 12 12 12 11 13 8 8 13 13 8 8 8 11 11 11 11 9 9 6 1 1 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 14 14 14 8 8 11 11 11 11 13 13 13 13 13 13 9 11 11 9 12 12 12 12 12 12 12 15 16 12 15 16 12 15 16 6 7 6 7 6 7 5 10 20 21 22 9 9 1 7 1 7 17 18 19 17 18 19 8 1 6 7 4 5 4 5 4 5 45.7041 167.9969 -78.0777 -90.157 32.1357 146.0612 160.5257 -77.1816 36.7439 -94.2206 85.2251 34.1902 -146.3641 148.9925 -31.5617 -2.2591 179.0974 -65.8226 175.4915 56.1633 0.1554 -179.3846 179.3922 -0.1357 -1.0926 179.3796 148.1455 -91.9667 27.917 -31.2934 88.5944 -151.5218 0.0332 -179.475 0.0646 -0.1197 -132.0015 49.4438 103.898 -74.6566 -6.7702 174.6751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 132 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 4897 LenP2D= 16223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.95D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00104 0.00437 0.00595 0.00946 0.01179 0.01353 0.02197 0.04319 0.04823 0.05076 0.05539 0.06828 0.07467 0.07744 0.07972 0.08746 0.09434 0.10278 0.10691 0.12374 0.13447 0.14702 0.15863 0.16002 0.16100 0.16150 0.16810 0.16999 0.18241 0.19589 0.22780 0.23487 0.24403 0.25171 0.25449 0.26233 0.26699 0.27230 0.31215 0.31770 0.32096 0.32834 0.32862 0.33223 0.34143 0.34238 0.34285 0.36585 0.38195 0.39730 0.44321 0.45936 0.48351 0.50451 0.53763 0.63160 0.67735 0.99470 1.03662 RFO step: Lambda=-2.19519229D-07. 1 2 3 0.00169035 0.00000144 0.00000000 0.00000161 0.00000092 0.00000092 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.08580 3.06903 3.72685 3.58087 2.62172 2.81064 2.35894 2.66369 2.58345 2.78007 2.67243 2.54712 2.56081 2.85322 2.07652 2.08342 2.08340 2.08140 2.07735 2.08311 2.07487 2.08262 2.10430 1.94051 1.85861 1.88553 1.89626 1.74364 2.02409 1.87456 2.11327 2.29499 1.83695 1.85258 1.92429 1.93513 1.79910 1.78391 1.96272 1.98317 1.98168 2.20811 2.13864 1.93639 2.18161 1.92107 2.18046 1.92077 1.89745 1.88687 1.91362 1.91059 1.93436 1.91416 1.82740 1.91707 1.94512 1.91569 1.94260 -0.46646 1.63754 -2.58574 -2.81230 -0.70830 1.35161 1.49055 -2.68864 -0.62873 -0.50614 2.62407 1.78502 -1.36796 -2.52612 0.60409 -0.04145 3.11018 -1.07472 3.11953 1.03209 -0.00260 -3.11824 3.13303 0.00171 -0.03824 3.11363 1.54609 -2.64100 -0.53986 -1.56244 0.53366 2.63480 -0.00156 -3.13194 -0.00015 0.00257 -0.99404 2.15759 -2.99797 0.15366 1.00349 -2.12807 0.00012 -0.00010 -0.00007 -0.00005 0.00002 -0.00004 -0.00026 -0.00004 0.00000 0.00003 -0.00002 -0.00006 0.00005 -0.00003 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00003 -0.00005 -0.00003 0.00006 0.00003 -0.00005 0.00002 -0.00003 -0.00006 0.00004 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00002 0.00001 0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00005 -0.00003 -0.00003 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00005 -0.00014 -0.00007 -0.00002 -0.00005 -0.00016 -0.00007 -0.00009 0.00005 0.00001 -0.00008 0.00009 -0.00011 0.00001 0.00005 0.00006 0.00002 -0.00002 -0.00005 0.00000 -0.00006 -0.00001 0.00031 0.00002 -0.00004 -0.00036 0.00007 0.00014 0.00007 -0.00016 0.00010 -0.00004 -0.00009 0.00002 -0.00015 -0.00013 0.00019 0.00013 -0.00019 0.00015 -0.00009 0.00006 0.00003 -0.00009 -0.00004 0.00013 0.00001 0.00018 -0.00027 -0.00031 0.00012 0.00027 -0.00004 -0.00014 -0.00001 0.00003 0.00013 0.00002 0.00033 0.00033 0.00051 0.00012 0.00012 0.00030 0.00049 0.00050 0.00068 -0.00098 -0.00095 -0.00123 -0.00121 -0.00136 -0.00133 -0.00005 -0.00041 0.00025 0.00032 0.00038 -0.00024 -0.00020 0.00023 0.00021 0.00018 0.00015 0.00421 0.00395 0.00422 0.00427 0.00401 0.00428 -0.00007 -0.00010 -0.00009 0.00019 0.00018 -0.00018 0.00036 0.00000 0.00020 -0.00016 0.00013 -0.00013 -0.00046 -0.00021 0.00009 -0.00005 -0.00015 -0.00001 0.00002 0.00004 -0.00004 -0.00002 0.00003 0.00006 0.00005 0.00004 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00012 -0.00008 0.00007 0.00008 -0.00011 -0.00014 0.00007 0.00000 -0.00013 0.00012 0.00002 -0.00001 -0.00001 0.00040 0.00016 -0.00003 -0.00002 -0.00013 -0.00032 0.00006 -0.00005 -0.00001 -0.00009 0.00008 0.00000 0.00007 0.00016 0.00006 -0.00010 -0.00015 -0.00003 0.00004 -0.00006 -0.00002 0.00002 0.00007 -0.00006 -0.00168 -0.00141 -0.00171 -0.00185 -0.00158 -0.00187 -0.00170 -0.00143 -0.00172 0.00183 0.00187 0.00196 0.00200 0.00195 0.00199 0.00085 0.00092 0.00080 0.00078 0.00090 -0.00009 -0.00006 0.00010 0.00006 0.00006 0.00002 -0.00167 -0.00165 -0.00156 -0.00162 -0.00160 -0.00152 -0.00005 -0.00005 -0.00001 0.00008 0.00125 0.00133 0.00081 0.00088 0.00140 0.00147 0.00013 -0.00017 -0.00061 -0.00028 0.00007 -0.00010 -0.00032 -0.00008 -0.00007 0.00009 -0.00004 -0.00010 0.00012 -0.00005 0.00006 0.00009 0.00010 -0.00001 -0.00001 -0.00008 0.00000 -0.00008 0.00011 0.00023 0.00009 0.00004 -0.00047 -0.00006 0.00022 0.00007 -0.00029 0.00022 -0.00001 -0.00010 0.00002 0.00025 0.00004 0.00016 0.00011 -0.00033 -0.00017 -0.00003 0.00001 0.00002 -0.00018 0.00004 0.00014 0.00008 0.00034 -0.00021 -0.00041 -0.00003 0.00024 0.00000 -0.00020 -0.00003 0.00005 0.00020 -0.00004 -0.00136 -0.00108 -0.00119 -0.00173 -0.00146 -0.00157 -0.00120 -0.00093 -0.00104 0.00085 0.00092 0.00073 0.00080 0.00059 0.00066 0.00080 0.00051 0.00105 0.00110 0.00128 -0.00033 -0.00026 0.00034 0.00027 0.00024 0.00018 0.00255 0.00231 0.00266 0.00265 0.00241 0.00276 -0.00012 -0.00016 -0.00010 0.00028 0.00144 0.00115 0.00116 0.00088 0.00160 0.00132 3.08593 3.06885 3.72624 3.58059 2.62179 2.81054 2.35862 2.66361 2.58339 2.78016 2.67239 2.54702 2.56093 2.85317 2.07658 2.08351 2.08350 2.08140 2.07734 2.08304 2.07487 2.08254 2.10441 1.94074 1.85870 1.88557 1.89579 1.74357 2.02431 1.87464 2.11298 2.29520 1.83693 1.85249 1.92430 1.93538 1.79914 1.78408 1.96283 1.98284 1.98151 2.20808 2.13865 1.93641 2.18143 1.92111 2.18060 1.92085 1.89778 1.88666 1.91321 1.91057 1.93460 1.91416 1.82720 1.91704 1.94517 1.91589 1.94256 -0.46782 1.63646 -2.58693 -2.81404 -0.70976 1.35004 1.48934 -2.68956 -0.62977 -0.50529 2.62499 1.78575 -1.36716 -2.52553 0.60475 -0.04065 3.11070 -1.07367 3.12064 1.03337 -0.00293 -3.11850 3.13336 0.00198 -0.03800 3.11380 1.54864 -2.63869 -0.53720 -1.55979 0.53607 2.63756 -0.00168 -3.13210 -0.00024 0.00285 -0.99260 2.15874 -2.99681 0.15453 1.00509 -2.12675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000039 0.005994 0.001690 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.226476e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 4 5 6 6 6 7 7 8 10 10 10 13 13 13 14 14 14 2 3 10 11 12 14 12 8 11 13 9 11 9 12 15 16 17 18 19 20 21 22 1.6329 1.6241 1.9722 1.8949 1.3874 1.4873 1.2483 1.4096 1.3671 1.4712 1.4142 1.3479 1.3551 1.5099 1.0988 1.1025 1.1025 1.1014 1.0993 1.1023 1.098 1.1021 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 10 12 8 8 11 9 6 7 1 1 1 12 12 15 1 1 6 4 4 5 6 6 6 17 17 18 4 4 4 20 20 21 1 1 1 1 1 1 4 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 10 11 10 11 11 14 11 13 13 11 9 8 12 15 16 15 16 16 6 7 7 5 10 10 17 18 19 18 19 19 20 21 22 21 22 22 120.5678 111.1829 106.4903 108.0328 108.6477 99.9031 115.9719 107.4046 121.0813 131.4931 105.2493 106.1452 110.2534 110.8746 103.0811 102.2107 112.4554 113.627 113.5422 126.5152 122.5349 110.9473 124.9971 110.069 124.9312 110.0519 108.7158 108.1099 109.6425 109.4689 110.8308 109.6732 104.7023 109.8402 111.447 109.761 111.3027 -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 = 0.0|-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|-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 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 2 3 3 3 11 11 11 2 2 3 3 10 10 14 14 12 12 12 11 13 8 8 13 13 8 8 8 11 11 11 11 9 9 6 1 1 15 15 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 14 14 14 8 8 11 11 11 11 13 13 13 13 13 13 9 11 11 9 12 12 12 12 12 12 15 16 12 15 16 12 15 16 6 7 6 7 6 7 5 10 20 21 22 9 9 1 7 1 7 17 18 19 17 18 19 8 1 6 7 4 5 4 5 4 -26.7264 93.8241 -148.152 -161.1331 -40.5826 77.4413 85.4019 -154.0475 -36.0236 -28.9996 150.3482 102.2741 -78.3781 -144.7359 34.6119 -2.375 178.2004 -61.5771 178.736 59.1343 -0.1488 -178.6618 179.5092 0.098 -2.1911 178.3977 88.5842 -151.3181 -30.9316 -89.5212 30.5765 150.9629 -0.0895 -179.4471 -0.0084 0.1472 -56.9543 123.6206 -171.7711 8.8039 57.4958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.14289999999994 AuxInfo=1/0/N:13,14,10,12,11,7,9,8,6,5,2,3,4,1/E:(11,12)/CRV:4.3,5.3,6.2,7.2,8.2,10.1,11.1,12.1/rA:22SO1O1OO1NN2N2N2CC3C3CCHHHHHHHH/rB:s1;s1;;;;;s6;s7s8;s1;s1s6s7;s4s5s10;s6;s4;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.433063 0.000000 1.445714 2.497070 0.000000 3.733216 3.847454 4.692571 0.000000 3.176222 3.360313 3.514160 2.271422 0.000000 2.831458 3.549613 3.041632 6.175817 5.969688 0.000000 2.785323 3.437803 3.760973 4.800077 5.398918 2.221301 0.000000 3.933838 4.588576 4.320931 6.844267 6.998933 1.360088 2.197352 0.000000 3.881409 4.507160 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0.16343 -0.08858 0.04719 0.02592 0.05825 0.16630 0.24832 0.01774 -0.04026 0.00975 0.10893 0.13698 -0.00831 -0.01534 0.00631 0.00010 0.00643 0.00106 0.02710 -0.00177 0.00451 0.00079 -0.00026 -0.00042 -0.00011 0.00680 -0.00065 -0.00155 -0.00412 0.00012 0.00000 -0.00079 -0.00026 -0.00006 0.00001 -0.00004 0.00000 0.00004 -0.00003 -0.00077 0.00001 -0.00002 0.00024 0.00383 0.00006 -0.00032 -0.00018 -0.00024 0.00098 -0.00002 0.00122 -0.00224 -0.00357 0.00016 0.00077 0.00045 0.00081 -0.00111 0.00225 -0.00507 0.01161 0.02087 0.03295 -0.01680 0.01823 -0.01325 -0.03242 0.01956 0.06381 0.01486 -0.01105 0.02988 -0.01484 -0.07161 -0.05428 -0.00366 0.11248 0.01355 -0.00225 0.00797 0.04896 0.03448 -0.11825 0.02278 0.00327 -0.01705 -0.01061 0.01082 0.09515 -0.02164 0.01560 0.00305 -0.05148 0.17172 0.04446 0.36214 -0.99853 -0.08061 -0.60284 0.09946 0.14253 0.07092 -0.02094 -0.74954 -1.51724 0.15219 0.95027 -0.17193 -0.03456 0.05913 -0.08680 0.61065 -0.07661 -0.13772 0.03940 0.30829 0.09107 0.17555 0.00322 0.08871 -0.06834 0.16749 0.04745 -0.12118 0.08687 0.38459 -0.08036 -0.03612 0.07466 -0.02009 0.13643 0.15726 0.08924 0.05091 -0.02831 -0.06839 0.13164 -0.06134 0.09890 0.01273 0.22750 0.09259 -0.04707 -0.20987 -0.51562 -0.30496 -0.27446 0.15242 0.22144 0.15504 -0.39540 -1.26120 0.12829 -0.06331 -0.15149 0.46675 0.16022 0.43487 0.14783 0.17999 1.44781 -1.57882 -0.03056 0.27739 -0.72824 0.34274 -0.11084 -0.08098 -0.18334 -0.07771 -0.16163 -0.04987 0.03520 0.03595 0.38675 0.31293 0.01506 0.02567 -0.04380 -0.00314 0.02237 -0.01857 -0.17303 0.01094 -0.01516 -0.00179 0.00378 -0.00014 0.00127 0.05554 0.00614 0.00504 -0.01510 -0.00083 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74089 1.22760 0.97445 1.00684 1.15592 0.39927 1.79928 1.79994 1.80137 0.20833 0.20811 0.20705 0.74522 0.74941 0.76977 0.46171 0.36327 0.21788 1.13254 0.85901 0.95876 1.03467 1.21928 1.20691 0.98510 0.44146 0.43069 0.26930 1.13251 0.85909 0.95233 1.03411 1.21484 1.09243 1.11156 0.46635 0.34286 0.37389 1.13237 0.85930 0.95423 0.86862 1.03720 1.17408 1.22330 0.20724 0.35604 0.43652 1.13248 0.85917 0.97884 0.83260 1.25815 1.11019 1.03520 0.36809 0.23558 0.35479 1.15937 0.83081 0.85382 0.68965 0.95651 0.99390 1.08563 0.09501 0.09763 0.37813 1.16003 0.82993 0.91476 0.78628 0.99638 0.98889 0.86627 0.13652 0.11888 0.28062 1.16029 0.82968 0.94251 0.82128 1.10132 0.78982 0.88477 0.21308 0.00857 0.25853 1.16023 0.82972 0.94209 0.81006 0.84310 1.08596 0.86822 0.04602 0.22168 0.26603 1.17406 0.81406 0.71718 0.80181 0.86766 0.94191 0.95956 0.07665 0.16216 0.19839 1.17426 0.81409 0.78212 0.37365 0.85139 0.88571 0.88987 -0.01999 0.04988 0.21826 1.17449 0.81404 0.80410 0.17736 0.89118 0.83837 0.76715 0.03237 0.06742 0.13761 1.17420 0.81445 0.73346 0.72927 0.96810 0.75755 0.97628 0.18538 0.07807 0.20486 1.17434 0.81432 0.75499 0.66901 0.68264 0.99192 0.97342 0.05573 0.19552 0.18734 0.48693 0.21091 0.47986 0.17172 0.49093 0.20520 0.50369 0.22839 0.50203 0.23198 0.51205 0.23554 0.51347 0.24601 0.51214 0.24159 -1.2712 -0.0400 1.6794 2.1067 -73.8174 -102.2408 -90.7504 -23.1393 2.2197 3.6818 15.1188 -13.3046 -1.8142 -23.1393 2.2197 3.6818 -75.5874 13.3649 26.7974 11.5793 -10.9681 -0.5369 7.8671 15.9474 4.3820 3.1781 -3070.3091 -827.4696 -254.0395 -294.5122 153.6244 -60.0908 56.7388 45.3439 35.3167 -731.0816 -598.9544 -181.3251 24.8334 34.8209 0.5693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.14289999999994 AuxInfo=1/0/N:13,14,10,12,11,7,9,8,6,5,2,3,4,1/E:(11,12)/CRV:4.3,5.3,6.2,7.2,8.2,10.1,11.1,12.1/rA:22SO1O1OO1NN2N2N2CC3C3CCHHHHHHHH/rB:s1;s1;;;;;s6;s7s8;s1;s1s6s7;s4s5s10;s6;s4;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632935 0.000000 1.624059 2.828677 0.000000 3.115086 3.241836 4.649988 0.000000 3.885963 3.922162 5.067979 2.338704 0.000000 2.922775 3.272686 3.835612 3.848082 5.795628 0.000000 2.855652 4.042572 3.578922 3.415257 5.146838 2.236807 0.000000 4.090200 4.623704 4.900511 4.468162 6.612115 1.409564 2.272245 0.000000 4.034185 4.954810 4.757218 4.225963 6.256714 2.210327 1.414187 1.355124 0.000000 1.972162 2.980481 2.917188 2.375299 2.448738 4.213678 3.191775 5.035459 4.531873 0.000000 1.894915 2.830867 2.862916 3.148384 4.842343 1.367104 1.347879 2.238002 2.195316 2.960666 0.000000 2.879436 3.175347 4.192349 1.387356 1.248297 4.610453 3.908688 5.395204 5.024677 1.509861 3.618800 0.000000 3.495129 3.197637 4.345453 4.593278 6.395523 1.471152 3.680367 2.508435 3.611440 5.087233 2.588097 5.335819 0.000000 4.453051 4.171040 6.036055 1.487326 2.772965 4.812860 4.692239 5.321421 5.236444 3.758604 4.414809 2.438071 5.326214 0.000000 2.465328 3.403317 2.904793 3.337070 2.648985 5.103674 4.100500 5.998815 5.488881 1.098846 3.835236 2.180500 5.874039 4.599804 0.000000 2.454522 3.752476 3.186855 2.682900 3.204868 4.116102 2.550763 4.663285 3.901254 1.102497 2.792699 2.197607 5.242680 4.110367 1.841399 0.000000 3.873265 3.688505 4.323427 5.524491 7.184896 2.119431 4.174810 3.017999 4.099164 5.662809 3.113356 6.121741 1.102487 6.359825 6.333218 5.796947 0.000000 3.098724 2.343279 4.107503 4.186597 5.742726 2.101739 4.046888 3.356972 4.282088 4.694216 2.784256 4.804309 1.101432 4.849853 5.402928 5.074749 1.801392 0.000000 4.469583 4.059196 5.421877 5.006631 6.978541 2.092393 4.275877 2.615245 3.891368 5.892480 3.376674 5.947126 1.099285 5.491352 6.756765 6.003409 1.797715 1.811827 0.000000 4.596111 3.942362 6.174067 2.128661 2.788753 5.182896 5.386924 5.893769 5.984432 4.104964 4.863266 2.735282 5.422993 1.102336 4.801050 4.693723 6.429749 4.755217 5.599808 0.000000 4.848899 4.562500 6.451321 2.060730 3.832590 4.520740 4.614203 4.822303 4.858186 4.433782 4.394929 3.311470 5.009543 1.097974 5.387019 4.620274 6.093502 4.692480 4.974015 1.818183 0.000000 5.194754 5.074299 6.703887 2.130576 2.730544 5.735867 5.280307 6.131076 5.860165 4.116955 5.209038 2.720158 6.367902 1.102075 4.858874 4.378975 7.391129 5.921936 6.538704 1.803107 1.816405 0.000000 0.8130166 0.4851167 0.4065575 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= 159 159 159 160 160 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 5045 LenP2D= 16670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.38D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1111.48030371143 -1110.53702137486 0.943282336568 -1111.43410460252 -0.897083227658 -1111.91824788324 -0.484143280721 -1111.87812488221 0.040123001033 -1112.00799369299 -0.129868810784 -1112.01578677348 -0.007793080487 -1112.01605418881 -0.000267415329 -1112.01622644679 -0.000172257981 -1112.01624948388 -0.000023037095 -1112.01625260173 -0.000003117842 -1112.01630980328 -0.000057201556 -1112.01630898827 0.000000815007 -1112.01631002815 -0.000001039873 -1112.01631005090 -0.000000022753 -1112.01631008132 -0.000000030424 -1112.01631008228 -0.000000000959 -1112.01631008250 -0.000000000221 -1112.01631008250 0.000000000004 -1112.01631008251 -0.000000000011 -1112.01631008 20 1.110076207707e+03 -4.781390368401e+03 1.476872251289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.00147404e-01 -1.57387903e-02 6.60739857e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 0.016032698 0.116798528 0.050268962 -0.062873905 -0.047465061 -0.193955141 0.042337082 -0.143583511 0.127011128 0.010300690 0.015538732 -0.002941016 -0.023151377 -0.063846705 0.011453436 -0.036293529 -0.017592086 0.004920429 -0.044048138 -0.017852722 0.001185856 0.047041505 -0.009899207 0.001381840 0.020746554 0.040475732 -0.004632643 -0.025710768 0.069440693 0.038713033 0.051535616 0.039762873 -0.002776874 0.012119593 0.043613584 -0.011378633 0.007263270 -0.016000291 0.004729382 -0.005084088 0.006831288 -0.001794419 0.004556702 -0.010699916 -0.008316692 0.001894857 -0.017989917 -0.003901372 0.003525705 0.009447037 -0.006527981 -0.001146802 0.003389469 0.001736529 -0.004122479 0.005713716 -0.003175708 -0.003543620 -0.003138691 -0.002970319 -0.006354645 -0.000461178 -0.001466554 -0.005024920 -0.002482368 0.002436755 0.193955141 0.043848040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1112.11181828437 -1112.11271332213 -0.000895037766 -1112.11264298780 0.000070334329 -1112.11271442776 -0.000071439956 -1112.11271912402 -0.000004696264 -1112.11264511242 0.000074011609 -1112.11264510179 0.000000010624 -1112.11264522962 -0.000000127830 -1112.11264542387 -0.000000194244 -1112.11264546257 -0.000000038704 -1112.11264546808 -0.000000005510 -1112.11264546845 -0.000000000371 -1112.11264546852 -0.000000000065 -1112.11264546854 -0.000000000028 -1112.11264546853 0.000000000014 -1112.11264547 15 1.108186486997e+03 -4.762881569461e+03 1.469252283568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.336146 -18.845677 -18.801561 -18.799273 -18.799168 -14.144572 -14.107630 -14.094781 -14.074124 -10.072963 -10.034905 -9.991166 -9.976452 -9.975012 -7.927632 -5.947089 -5.946378 -5.944467 -1.081757 -1.047883 -1.005739 -0.971189 -0.914624 -0.909775 -0.858177 -0.768736 -0.722782 -0.695077 -0.666476 -0.640790 -0.587034 -0.549027 -0.518439 -0.497592 -0.489895 -0.486735 -0.467019 -0.457118 -0.436671 -0.429747 -0.421598 -0.413727 -0.410053 -0.401520 -0.378548 -0.352644 -0.342426 -0.312368 -0.308952 -0.295133 -0.290170 -0.285074 -0.276686 -0.274184 -0.273942 -0.268625 -0.261021 -0.135520 -0.110061 -0.091721 -0.079320 -0.068349 -0.034117 -0.002635 0.011896 0.044423 0.062504 0.073536 0.086128 0.090562 0.109880 0.124790 0.133641 0.135993 0.151647 0.154508 0.162916 0.170947 0.173640 0.186668 0.187924 0.204859 0.218627 0.227638 0.239374 0.249418 0.267592 0.284783 0.295410 0.300683 0.317067 0.348816 0.354928 0.363469 0.390052 0.406550 0.416462 0.428048 0.440566 0.447368 0.462385 0.472802 0.491508 0.513682 0.528921 0.542054 0.562873 0.581163 0.595665 0.605099 0.617265 0.636036 0.658057 0.662986 0.702772 0.717233 0.724967 0.756609 0.759947 0.774026 0.799296 0.805968 0.838229 0.852326 0.877565 0.895090 0.911927 0.923650 0.961064 1.017529 1.028482 1.047918 1.049946 1.063934 1.080696 1.107823 1.136922 1.164559 1.225075 1.304881 1.335918 1.352456 1.374219 1.469197 1.604426 1.677465 5.050301 5.071260 5.095934 7.321832 22.327355 22.365607 22.475036 22.497533 22.557323 31.270127 31.384213 31.427231 31.451255 41.376485 41.400841 41.458661 41.496335 191.560951 121.098190 29.116029 29.116966 29.119096 29.118981 22.044514 22.047425 22.047386 22.046175 15.957715 15.952402 15.952960 15.958488 15.956735 18.406670 17.469517 17.474141 17.476670 1.898534 2.493650 2.610797 2.827858 2.577310 2.448991 2.230546 1.831055 1.776199 2.139008 1.877499 1.960151 2.129263 1.824059 1.732504 1.690407 1.334547 1.541681 1.908055 1.619912 1.792473 2.379108 1.757128 1.163494 1.323500 1.546855 1.615228 1.915754 2.094534 1.728396 1.762216 2.243092 2.239729 2.205522 2.262827 2.278216 2.200396 2.339710 2.432980 2.897385 2.315151 2.718354 2.553872 2.783552 2.513973 2.793541 2.036866 2.025067 2.285713 1.379748 1.537031 1.504405 2.037445 1.601424 1.222235 1.526955 1.511475 1.363946 1.928739 2.213559 2.169495 1.517015 1.568783 1.547877 1.477331 1.566750 1.401064 1.662134 2.035303 2.249008 2.068890 1.994310 1.643865 1.816216 2.182765 2.314462 2.249415 2.495194 2.386258 2.498800 2.140937 2.275415 2.400964 3.337884 2.434180 2.158443 2.401293 2.250050 2.145761 2.035092 2.182925 2.367410 2.149747 2.613397 2.545582 2.456740 2.360403 2.421979 2.653402 2.586738 2.591794 2.641216 2.717871 2.782581 2.755969 2.687940 2.945249 2.670102 2.851074 2.844650 3.087555 2.567431 2.660526 2.702955 2.795892 2.816677 2.746503 2.903662 2.832564 3.558748 3.297979 3.946797 4.062313 4.517432 4.016014 4.682302 5.071054 5.345716 13.862868 13.861987 13.826523 29.740588 57.406705 57.404072 57.390879 57.393506 57.388638 80.112008 80.071267 80.063213 80.045126 105.857506 105.855418 105.850028 105.842300 495.363644 1.108186486997D+03 PT3993S 2017-11-13T00:38:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O O N N N N C C C C C H H H H H H H H 1.163686 -0.537711 -0.579967 -0.248890 -0.165090 -0.140461 -0.078541 -0.009849 -0.073122 -0.713447 -0.019237 0.295899 -0.621631 -0.499224 0.302154 0.348425 0.303874 0.267925 0.265995 0.252418 0.240525 0.246270 0.00000 -14.14457 -14.10763 -14.09478 -14.07412 -10.07296 -10.03491 -9.99117 -9.97645 -9.97501 -7.92763 -5.94709 -5.94638 -5.94447 -1.08176 -1.04788 -1.00574 -0.97119 -0.91462 -0.90977 -0.85818 -0.76874 -0.72278 -0.69508 -0.66648 -0.64079 -0.58703 -0.54903 -0.51844 -0.49759 -0.48990 -0.48674 -0.46702 -0.45712 -0.43667 -0.42975 -0.42160 -0.41373 -0.41005 -0.40152 -0.37855 -0.35264 -0.34243 -0.31237 -0.30895 -0.29513 -0.29017 -0.28507 -0.27669 -0.27418 -0.27394 -0.26862 -0.26102 -0.13552 -0.11006 -0.09172 -0.07932 -0.06835 -0.03412 -0.00263 0.01190 0.04442 0.06250 0.07354 0.08613 0.09056 0.10988 0.12479 0.13364 0.13599 0.15165 0.15451 0.16292 0.17095 0.17364 0.18667 0.18792 0.20486 0.21863 0.22764 0.23937 0.24942 0.26759 0.28478 0.29541 0.30068 0.31707 0.34882 0.35493 0.36347 0.39005 0.40655 0.41646 0.42805 0.44057 0.44737 0.46238 0.47280 0.49151 0.51368 0.52892 0.54205 0.56287 0.58116 0.59566 0.60510 0.61726 0.63604 0.65806 0.66299 0.70277 0.71723 0.72497 0.75661 0.75995 0.77403 0.79930 0.80597 0.83823 0.85233 0.87756 0.89509 0.91193 0.92365 0.96106 1.01753 1.02848 1.04792 1.04995 1.06393 1.08070 1.10782 1.13692 1.16456 1.22508 1.30488 1.33592 1.35246 1.37422 1.46920 1.60443 1.67746 5.05030 5.07126 5.09593 7.32183 22.32735 22.36561 22.47504 22.49753 22.55732 31.27013 31.38421 31.42723 31.45126 41.37648 41.40084 41.45866 41.49633 191.56095 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.33615 -18.84568 -18.80156 -18.79927 -18.79917 -14.14457 -14.10763 -14.09478 -14.07412 -10.07296 -10.03491 -9.99117 -9.97645 -9.97501 -7.92763 -5.94709 -5.94638 -5.94447 -1.08176 -1.04788 -1.00574 -0.97119 -0.91462 -0.90977 -0.85818 -0.76874 -0.72278 -0.69508 -0.66648 -0.64079 -0.58703 -0.54903 -0.51844 -0.49759 -0.48990 -0.48674 -0.46702 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260.0507 -85.5527 144.7348 66.1594 171.1268 -481.8072 -497.2953 -323.4959 63.6623 32.5201 -13.5566 0 -1112.1126455 4.765E-9 6.247E-5 0.8885173,-6.0220126,5.1334953,-10.2400005,0.0779303,5.2075826 C01 [X(C5H8N4O4S1)] -0.4030634 -0.2081132 -1.4171691 @ -0.000022768 0.000083412 0.000158995 -0.000018229 -0.000087390 -0.000074342 -0.000003334 0.000054408 -0.000099299 -0.000054626 -0.000020270 -0.000069104 0.000251504 0.000053305 -0.000058184 -0.000044337 0.000075758 0.000037683 -0.000007985 -0.000027497 -0.000007799 0.000081752 -0.000084039 -0.000058939 -0.000071126 -0.000014866 0.000030769 0.000036443 -0.000086514 -0.000078598 0.000018775 0.000048844 0.000067007 -0.000193299 0.000000512 0.000122553 -0.000038263 0.000035432 -0.000024411 -0.000038768 -0.000019007 0.000007310 0.000014611 0.000000723 0.000029293 -0.000010120 0.000043753 -0.000000463 0.000019435 -0.000027774 0.000010227 0.000008746 -0.000028850 -0.000004110 0.000010506 -0.000008877 -0.000007848 0.000016324 0.000015294 0.000012229 0.000012906 -0.000004199 0.000011698 0.000031852 -0.000002160 -0.000004669 212.14289999999994 AuxInfo=1/0/N:13,14,10,12,11,7,9,8,6,5,2,3,4,1/E:(11,12)/CRV:4.3,5.3,6.2,7.2,8.2,10.1,11.1,12.1/rA:22SO1O1OO1NN2N2N2CC3C3CCHHHHHHHH/rB:s1;s1;;;;;s6;s7s8;s1;s1s6s7;s4s5s10;s6;s4;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000208827 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C5H8N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.14289999999994 0 1 AuxInfo=1/0/N:13,14,10,12,11,7,9,8,6,5,2,3,4,1/E:(11,12)/CRV:4.3,5.3,6.2,7.2,8.2,10.1,11.1,12.1/rA:22SO1O1OO1NN2N2N2CC3C3CCHHHHHHHH/rB:s1;s1;;;;;s6;s7s8;s1;s1s6s7;s4s5s10;s6;s4;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21888.inp" -scrdir="/scratch/" chk=000208827-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 000208827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000250 0.000075 0.037683 0.012805 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.179736e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1073.3301491244 164 380 164 57 57 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.14289999999994 AuxInfo=1/0/N:13,14,10,12,11,7,9,8,6,5,2,3,4,1/E:(11,12)/CRV:4.3,5.3,6.2,7.2,8.2,10.1,11.1,12.1/rA:22SO1O1OO1NN2N2N2CC3C3CCHHHHHHHH/rB:s1;s1;;;;;s6;s7s8;s1;s1s6s7;s4s5s10;s6;s4;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632935 0.000000 1.624059 2.828677 0.000000 3.115086 3.241835 4.649989 0.000000 3.885963 3.922163 5.067980 2.338704 0.000000 2.922774 3.272686 3.835612 3.848082 5.795629 0.000000 2.855652 4.042572 3.578922 3.415257 5.146838 2.236808 0.000000 4.090200 4.623703 4.900511 4.468162 6.612115 1.409563 2.272245 0.000000 4.034185 4.954809 4.757218 4.225962 6.256714 2.210326 1.414187 1.355124 0.000000 1.972162 2.980481 2.917188 2.375299 2.448738 4.213679 3.191775 5.035459 4.531873 0.000000 1.894914 2.830867 2.862915 3.148384 4.842343 1.367105 1.347879 2.238002 2.195316 2.960666 0.000000 2.879436 3.175347 4.192349 1.387356 1.248298 4.610453 3.908687 5.395203 5.024676 1.509861 3.618799 0.000000 3.495129 3.197637 4.345453 4.593278 6.395523 1.471152 3.680367 2.508436 3.611441 5.087233 2.588097 5.335819 0.000000 4.453051 4.171040 6.036055 1.487326 2.772966 4.812860 4.692239 5.321420 5.236443 3.758604 4.414808 2.438070 5.326213 0.000000 2.465328 3.403316 2.904793 3.337070 2.648985 5.103674 4.100499 5.998815 5.488881 1.098846 3.835235 2.180500 5.874038 4.599804 0.000000 2.454523 3.752476 3.186856 2.682900 3.204868 4.116103 2.550763 4.663285 3.901255 1.102497 2.792699 2.197607 5.242680 4.110368 1.841398 0.000000 3.873264 3.688504 4.323426 5.524490 7.184896 2.119431 4.174811 3.018000 4.099165 5.662809 3.113356 6.121741 1.102487 6.359824 6.333217 5.796947 0.000000 3.098724 2.343278 4.107503 4.186597 5.742726 2.101740 4.046888 3.356972 4.282088 4.694216 2.784256 4.804308 1.101432 4.849852 5.402928 5.074749 1.801392 0.000000 4.469583 4.059195 5.421877 5.006631 6.978541 2.092393 4.275877 2.615245 3.891368 5.892480 3.376674 5.947126 1.099285 5.491352 6.756765 6.003410 1.797715 1.811827 0.000000 4.596111 3.942362 6.174068 2.128661 2.788753 5.182897 5.386924 5.893769 5.984432 4.104964 4.863266 2.735281 5.422993 1.102336 4.801050 4.693723 6.429749 4.755217 5.599808 0.000000 4.848898 4.562500 6.451321 2.060730 3.832591 4.520741 4.614203 4.822303 4.858186 4.433781 4.394929 3.311470 5.009543 1.097974 5.387018 4.620274 6.093502 4.692480 4.974015 1.818183 0.000000 5.194754 5.074299 6.703887 2.130576 2.730545 5.735867 5.280306 6.131075 5.860165 4.116955 5.209037 2.720158 6.367901 1.102075 4.858874 4.378975 7.391129 5.921935 6.538704 1.803107 1.816404 0.000000 C5H8N4O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.14289999999994 AuxInfo=1/0/N:13,14,10,12,11,7,9,8,6,5,2,3,4,1/E:(11,12)/CRV:4.3,5.3,6.2,7.2,8.2,10.1,11.1,12.1/rA:22SO1O1OO1NN2N2N2CC3C3CCHHHHHHHH/rB:s1;s1;;;;;s6;s7s8;s1;s1s6s7;s4s5s10;s6;s4;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8130165 0.4851167 0.4065575 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= 5460 NPrTT= 27812 LenC2= 5045 LenP2D= 16670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.38D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1111.50626973246 -1109.97153455259 1.534735179870 -1111.10010835115 -1.128573798559 -1111.19577950404 -0.095671152891 -1112.03467158941 -0.838892085364 -1112.06207802096 -0.027406431553 -1112.10068591671 -0.038607895749 -1112.11141727216 -0.010731355450 -1112.11239873564 -0.000981463482 -1112.11262585404 -0.000227118393 -1112.11266633514 -0.000040481104 -1112.11267011760 -0.000003782455 -1112.11266356359 0.000006554009 -1112.11266136268 0.000002200911 -1112.11266377868 -0.000002416003 -1112.11266387928 -0.000000100606 -1112.11266397791 -0.000000098621 -1112.11266399686 -0.000000018950 -1112.11266399871 -0.000000001858 -1112.11266399878 -0.000000000064 -1112.11266399878 -0.000000000004 -1112.11266399877 0.000000000007 -1112.11266400 22 1.108186331904e+03 -4.762881389955e+03 1.469252244928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 939524096 MDV= 847885364 LenX= 847885364 LenY= 847858027 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789941. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.84D-15 1.45D-09 XBig12= 2.70D+02 6.86D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.84D-15 1.45D-09 XBig12= 2.26D+02 3.09D+00. 66 vectors produced by pass 2 Test12= 8.84D-15 1.45D-09 XBig12= 1.09D+00 1.33D-01. 66 vectors produced by pass 3 Test12= 8.84D-15 1.45D-09 XBig12= 9.87D-04 3.80D-03. 59 vectors produced by pass 4 Test12= 8.84D-15 1.45D-09 XBig12= 2.51D-07 6.48D-05. 12 vectors produced by pass 5 Test12= 8.84D-15 1.45D-09 XBig12= 2.62D-11 7.51D-07. 3 vectors produced by pass 6 Test12= 8.84D-15 1.45D-09 XBig12= 4.40D-15 7.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 338 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.749 -10.213 116.918 3.945 -0.745 107.012 261.694 -23.208 251.052 0.325 -5.735 263.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT955.100S 2017-11-13T00:42:51.000+01:00 -88.33615 -18.84568 -18.80156 -18.79927 -18.79917 -14.14457 -14.10762 -14.09478 -14.07412 -10.07297 -10.03491 -9.99117 -9.97645 -9.97501 -7.92764 -5.94709 -5.94638 -5.94447 -1.08176 -1.04788 -1.00574 -0.97119 -0.91462 -0.90977 -0.85818 -0.76874 -0.72278 -0.69508 -0.66648 -0.64079 -0.58703 -0.54903 -0.51844 -0.49759 -0.48990 -0.48673 -0.46703 -0.45712 -0.43667 -0.42975 -0.42160 -0.41373 -0.41005 -0.40152 -0.37854 -0.35264 -0.34243 -0.31237 -0.30895 -0.29513 -0.29017 -0.28507 -0.27669 -0.27418 -0.27394 -0.26863 -0.26102 -0.13552 -0.11006 -0.09172 -0.07932 -0.06835 -0.03411 -0.00264 0.01189 0.04443 0.06251 0.07353 0.08613 0.09055 0.10989 0.12478 0.13365 0.13599 0.15163 0.15450 0.16292 0.17094 0.17365 0.18667 0.18794 0.20486 0.21861 0.22761 0.23935 0.24940 0.26759 0.28478 0.29540 0.30067 0.31706 0.34881 0.35492 0.36346 0.39004 0.40654 0.41646 0.42805 0.44057 0.44735 0.46237 0.47279 0.49152 0.51366 0.52888 0.54207 0.56287 0.58117 0.59568 0.60511 0.61726 0.63603 0.65806 0.66298 0.70279 0.71724 0.72496 0.75662 0.75994 0.77404 0.79930 0.80597 0.83824 0.85232 0.87756 0.89509 0.91193 0.92363 0.96108 1.01753 1.02849 1.04792 1.04994 1.06394 1.08069 1.10781 1.13692 1.16455 1.22506 1.30488 1.33595 1.35245 1.37422 1.46920 1.60441 1.67745 5.05028 5.07125 5.09596 7.32182 22.32735 22.36560 22.47502 22.49753 22.55732 31.27013 31.38422 31.42723 31.45126 41.37649 41.40084 41.45866 41.49633 191.56094 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O O N N N N C C C C C H H H H H H H H 0.957715 -0.535960 -0.497576 -0.259523 -0.201256 -0.143482 -0.089078 -0.012731 -0.077189 -0.670557 0.060852 0.342544 -0.608347 -0.492597 0.316818 0.338272 0.267252 0.291650 0.264177 0.254472 0.241242 0.253301 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O O O N N N N C C C C C 0.957715 -0.535960 -0.497576 -0.259523 -0.201256 -0.143482 -0.089078 -0.012731 -0.077189 -0.015467 0.060852 0.342544 0.214732 0.256418 0.00000 -1.65020455e-01 -1.05127389e+00 1.04006759e+00 1.33749202e+02 -1.02130880e+01 1.16917714e+02 3.94506254e+00 -7.45075887e-01 1.07012249e+02 -5.9779 0.0019 0.0021 0.0022 5.1187 8.4997 22.0109 41.4856 46.8186 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 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|A|A|A|A|A|A|A|A|A 21.9348 41.4398 46.7818 76.6029 100.0316 102.5662 103.3082 136.7851 165.5640 191.8546 209.1532 233.4475 246.8087 253.4690 288.5873 323.5358 378.8020 394.1299 439.4120 508.7599 623.3527 647.9724 661.2827 674.2217 688.9960 779.1864 799.1589 861.8027 895.8660 905.7970 940.4983 978.5218 980.5688 1072.8373 1106.3971 1114.0546 1114.8840 1135.9730 1153.2857 1199.8633 1211.1219 1221.8312 1299.1191 1386.8252 1393.7540 1424.2381 1453.4003 1454.9300 1460.8103 1470.0259 1488.2530 1645.8151 3013.6937 3014.6070 3049.2841 3114.3515 3121.0128 3144.9280 3162.6032 3166.2715 5.4661 5.2257 6.3369 4.5323 1.0699 2.0284 1.7479 6.8564 5.6620 5.9830 5.9307 5.7024 6.1918 4.1394 6.2339 5.7600 5.4316 7.5070 5.5161 6.6217 4.9001 8.9509 6.3272 12.2828 6.0068 4.9082 9.0598 9.0854 4.4010 2.6856 12.3505 6.7076 11.0352 4.4714 1.8027 2.2449 1.3618 1.3507 1.4229 2.7786 2.3971 1.5285 7.5719 2.5225 1.2035 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