Gaussian 09 GINC-KIMIK2063 CBGUSER 000051114 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.1206 0 1 AuxInfo=1/0/N:8,6,7,5,4,3,2,1/CRV:5.2,7.1/rA:16SO1NN2CCCCHHHHHHHH/rB:;;s2s3;s1s3;s3;s1s6;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12630.inp" -scrdir="/scratch/" chk=000051114.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000051114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 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 (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 1 1 2 3 3 3 5 5 6 6 6 7 7 8 8 8 5 7 4 4 5 6 8 9 7 10 11 12 13 14 15 16 1.8302 1.8053 1.235 1.3101 1.4703 1.4686 1.5263 1.0978 1.5233 1.0997 1.0971 1.0946 1.0932 1.0959 1.0965 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 5 2 1 1 1 3 3 8 3 3 3 7 7 10 1 1 1 6 6 12 5 5 5 14 14 15 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 5 6 6 3 3 8 9 8 9 9 7 10 11 10 11 11 6 12 13 12 13 13 14 15 16 15 16 16 93.275 114.766 115.0889 108.2451 109.9165 107.2046 109.2469 106.6446 111.8198 111.6479 110.0765 106.9704 111.2662 111.5576 110.1615 109.5031 107.3925 103.9923 109.1505 111.1105 111.3955 111.9714 109.1244 110.9004 111.9591 111.1378 107.5019 107.0494 108.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 5 6 4 4 4 6 6 6 4 4 4 5 5 5 1 1 1 3 3 3 9 9 9 3 3 3 10 10 10 11 11 11 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 7 7 7 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 3 8 9 6 12 13 2 2 1 8 9 1 8 9 7 10 11 7 10 11 14 15 16 14 15 16 14 15 16 1 12 13 1 12 13 1 12 13 4.6108 125.9596 -115.1011 20.996 -97.9848 141.6284 -143.3722 89.9928 -160.6115 79.6739 -44.1561 -30.5374 -150.252 85.918 177.9444 57.5823 -62.3282 48.0492 -72.3129 167.7766 178.0502 -61.8791 59.0948 -63.443 56.6278 177.6016 61.266 -178.6632 -57.6894 -42.244 75.1907 -162.2958 78.8213 -163.744 -41.2305 -163.2837 -45.8491 76.6644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 11516 LenC2= 2275 LenP2D= 8183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 5.10D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00421 0.00554 0.00809 0.03586 0.03691 0.04218 0.04360 0.05311 0.05620 0.05740 0.05913 0.06732 0.08005 0.08951 0.09084 0.10807 0.11474 0.13423 0.15934 0.16038 0.16286 0.17767 0.20589 0.21273 0.22696 0.23959 0.28355 0.29937 0.30551 0.33560 0.33873 0.33947 0.34105 0.34127 0.34228 0.34338 0.34500 0.34789 0.39369 0.49340 0.90666 RFO step: Lambda=-4.90365120D-07. 1 2 0.00092948 0.00000072 0.00000243 0.00000235 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3.60476 3.59776 2.44188 2.60223 2.79771 2.81203 2.89984 2.08176 2.90984 2.09025 2.08835 2.08088 2.07870 2.08942 2.08602 2.08503 1.54151 2.05361 2.14385 2.06873 1.97896 1.79881 1.96488 1.87946 1.97294 1.89282 1.94675 1.87010 1.87977 1.92228 1.96306 1.95667 1.87084 1.85305 1.90165 1.87874 1.95950 1.95464 1.91299 1.91680 1.94412 1.92006 1.89458 1.89835 1.88904 -0.59510 1.53622 -2.59385 0.64806 -1.46588 2.74407 3.06319 0.12172 -2.51733 1.63996 -0.52826 0.43298 -1.69292 2.42205 2.98202 0.86618 -1.16860 0.04219 -2.07365 2.17476 -3.09155 -0.99203 1.10270 -1.06193 1.03759 3.13232 1.07649 -3.10717 -1.01244 -0.50445 1.57186 -2.55041 1.55796 -2.64891 -0.48800 -2.61540 -0.53908 1.62183 0.00011 -0.00011 -0.00044 0.00005 -0.00010 0.00004 0.00003 -0.00005 0.00008 0.00001 -0.00006 0.00003 -0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00008 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00005 0.00001 -0.00003 -0.00001 0.00006 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00005 -0.00005 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 0.00002 0.00003 0.00002 0.00053 -0.00003 -0.00006 0.00036 -0.00038 0.00002 -0.00004 0.00002 0.00020 -0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00000 -0.00001 -0.00017 0.00007 -0.00007 -0.00020 0.00001 0.00006 -0.00021 0.00000 0.00020 -0.00007 0.00001 0.00024 -0.00022 0.00013 0.00002 -0.00016 -0.00001 0.00017 0.00001 -0.00002 -0.00007 -0.00010 0.00002 0.00008 0.00004 -0.00011 -0.00006 0.00004 0.00001 -0.00047 -0.00030 -0.00042 -0.00051 -0.00053 -0.00055 -0.00051 0.00077 0.00253 0.00264 0.00253 0.00132 0.00143 0.00132 -0.00295 -0.00299 -0.00292 -0.00169 -0.00173 -0.00166 -0.00068 -0.00068 -0.00071 -0.00061 -0.00061 -0.00064 -0.00054 -0.00054 -0.00057 0.00111 0.00119 0.00109 0.00100 0.00108 0.00098 0.00089 0.00097 0.00087 0.00055 -0.00055 -0.00061 0.00021 -0.00013 0.00016 0.00009 -0.00010 0.00010 0.00006 -0.00021 0.00010 -0.00010 0.00008 -0.00002 -0.00006 0.00021 -0.00041 -0.00009 0.00049 0.00034 0.00014 -0.00031 -0.00031 -0.00007 0.00029 0.00025 -0.00039 0.00007 -0.00066 -0.00036 0.00073 0.00055 -0.00003 0.00018 -0.00004 0.00012 -0.00020 -0.00001 0.00016 -0.00019 0.00029 -0.00016 0.00000 -0.00011 0.00151 0.00135 0.00124 0.00037 0.00015 0.00009 -0.00161 -0.00159 -0.00325 -0.00292 -0.00341 -0.00332 -0.00300 -0.00349 0.00343 0.00403 0.00369 0.00354 0.00414 0.00381 0.00164 0.00142 0.00136 0.00156 0.00135 0.00128 0.00208 0.00187 0.00180 -0.00211 -0.00185 -0.00194 -0.00248 -0.00222 -0.00230 -0.00149 -0.00123 -0.00131 0.00109 -0.00057 -0.00067 0.00057 -0.00052 0.00018 0.00004 -0.00008 0.00030 0.00004 -0.00019 0.00006 -0.00007 0.00007 -0.00002 -0.00007 0.00003 -0.00034 -0.00016 0.00027 0.00035 0.00020 -0.00052 -0.00031 0.00014 0.00022 0.00026 -0.00016 -0.00015 -0.00052 -0.00033 0.00058 0.00053 0.00013 0.00019 -0.00006 0.00005 -0.00030 0.00001 0.00023 -0.00015 0.00018 -0.00022 0.00004 -0.00010 0.00104 0.00105 0.00082 -0.00014 -0.00038 -0.00046 -0.00212 -0.00082 -0.00071 -0.00028 -0.00088 -0.00200 -0.00157 -0.00216 0.00048 0.00104 0.00078 0.00185 0.00241 0.00215 0.00096 0.00074 0.00064 0.00095 0.00074 0.00064 0.00155 0.00133 0.00123 -0.00100 -0.00066 -0.00084 -0.00147 -0.00113 -0.00132 -0.00060 -0.00026 -0.00045 3.60584 3.59719 2.44121 2.60279 2.79719 2.81221 2.89988 2.08167 2.91014 2.09030 2.08816 2.08094 2.07862 2.08950 2.08600 2.08496 1.54154 2.05327 2.14370 2.06900 1.97932 1.79902 1.96435 1.87915 1.97307 1.89305 1.94701 1.86994 1.87962 1.92176 1.96274 1.95725 1.87137 1.85318 1.90184 1.87868 1.95955 1.95433 1.91300 1.91704 1.94397 1.92024 1.89437 1.89839 1.88894 -0.59407 1.53727 -2.59303 0.64792 -1.46626 2.74362 3.06107 0.12089 -2.51805 1.63967 -0.52914 0.43098 -1.69448 2.41989 2.98250 0.86722 -1.16782 0.04404 -2.07123 2.17691 -3.09059 -0.99129 1.10334 -1.06098 1.03833 3.13296 1.07804 -3.10584 -1.01121 -0.50545 1.57120 -2.55125 1.55648 -2.65005 -0.48932 -2.61600 -0.53934 1.62139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000443 0.000059 0.002854 0.000929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.339452e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 3 3 5 5 6 6 6 7 7 8 8 8 5 7 4 4 5 6 8 9 7 10 11 12 13 14 15 16 1.9076 1.9039 1.2922 1.377 1.4805 1.4881 1.5345 1.1016 1.5398 1.1061 1.1051 1.1012 1.1 1.1057 1.1039 1.1034 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 5 4 4 5 2 1 1 1 3 3 8 3 3 3 7 7 10 1 1 1 6 6 12 5 5 5 14 14 15 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 5 6 6 3 3 8 9 8 9 9 7 10 11 10 11 11 6 12 13 12 13 13 14 15 16 15 16 16 88.3219 117.6635 122.8338 118.5296 113.3861 103.0644 112.5792 107.6854 113.0409 108.4507 111.5407 107.1489 107.7029 110.1387 112.4753 112.1089 107.1913 106.1719 108.9565 107.644 112.271 111.9925 109.6061 109.8248 111.3902 110.0115 108.5516 108.7672 108.2338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 7 7 5 5 5 5 6 4 4 4 6 6 6 4 4 4 5 5 5 1 1 1 3 3 3 9 9 9 3 3 3 10 10 10 11 11 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 5 5 7 7 7 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 3 8 9 6 12 13 2 2 1 8 9 1 8 9 7 10 11 7 10 11 14 15 16 14 15 16 14 15 16 1 12 13 1 12 13 1 12 -34.097 88.0191 -148.6168 37.1313 -83.989 157.2239 175.5077 6.9738 -144.2325 93.9627 -30.2671 24.808 -96.9969 138.7733 170.8571 49.6285 -66.9557 2.4173 -118.8113 124.6045 -177.1329 -56.8392 63.1799 -60.8442 59.4495 179.4686 61.6785 -178.0278 -58.0086 -28.903 90.0612 -146.1275 89.2643 -151.7715 -27.9602 -149.8513 -30.8871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.1206 AuxInfo=1/0/N:8,6,7,5,4,3,2,1/CRV:5.2,7.1/rA:16SO1NN2CCCCHHHHHHHH/rB:;;s2s3;s1s3;s3;s1s6;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 4.740202 0.000000 2.665222 2.084253 0.000000 3.866771 1.235012 1.310146 0.000000 1.830226 3.335600 1.470299 2.343539 0.000000 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0.03091 0.09110 0.06865 0.53641 -0.48070 -0.64423 -0.46363 -0.23302 -0.36071 -0.38354 0.47908 1.12632 -1.52929 -0.43926 0.32186 -0.73521 0.40861 -0.03489 0.04528 0.00892 0.23387 0.25757 0.25944 0.44752 -0.15783 -0.51167 -0.63198 0.71629 -0.02735 0.13829 0.40826 -0.29934 0.04060 -0.34048 -0.29589 -0.22023 0.23710 -0.10579 0.08460 -0.22684 0.24977 0.30078 0.59643 -1.60963 0.28397 0.91220 0.66821 -0.35761 -0.53354 1.93868 -0.49537 0.12100 0.04007 -0.33114 0.14802 -0.25264 -0.00340 0.00625 -0.08442 -0.00101 -0.04996 -0.08809 0.02731 -0.13298 -0.01063 -0.00031 -0.01387 -0.00030 -0.00001 0.00000 -0.00004 -0.00001 -0.00025 -0.00008 -0.00004 -0.00038 -0.00020 0.00026 0.00002 -0.00004 0.00046 0.00490 0.01411 0.05284 -0.03810 0.10161 0.04477 -0.04580 -0.00527 0.01288 -0.05615 -0.07507 -0.01866 0.05773 -0.13198 0.00491 -0.08590 -0.21023 -0.03592 0.00601 0.01250 -0.01140 0.01402 0.01323 0.00677 0.04114 0.04174 -0.06656 -0.02376 0.00316 -0.02470 -0.02129 0.03192 -0.03119 0.11388 -0.04664 0.04741 -0.03255 -0.03003 -0.00300 -0.02474 0.02355 0.08593 -0.02137 -0.01987 -0.05081 0.03110 0.03251 0.03075 -0.00496 -0.03733 0.01092 -0.00504 -0.09503 0.08993 -0.05392 -0.16091 0.05989 0.01842 -0.00352 -0.00843 0.05864 0.01976 0.03047 -0.16842 -0.11086 0.02350 0.30181 -0.19838 0.31110 -0.37555 -0.55812 -0.83821 0.39509 0.32484 0.64912 -0.16407 0.29277 -0.19173 -0.01733 0.00088 -0.00132 -0.03635 0.01718 0.01403 0.01557 0.00000 0.00852 0.00216 0.00061 -0.00034 0.00289 -0.00004 -0.00001 0.00042 0.00009 -0.00002 0.00050 0.00028 0.00356 -0.00038 -0.00023 -0.00034 -0.00060 -0.00049 -0.00412 -0.00195 0.00434 -0.00091 0.01929 0.01529 -0.01048 0.00602 0.01336 -0.02129 -0.04678 -0.00807 0.03762 -0.10238 0.01371 -0.05446 -0.15579 -0.01790 -0.00348 0.05523 -0.01591 0.06262 0.05910 0.16353 -0.01808 0.19008 -0.23513 -0.35505 -0.28270 -0.37852 -0.68925 0.14839 0.01145 1.86414 -0.40035 1.07742 -0.62266 -0.22766 -0.05963 -0.18145 0.20697 0.34292 -0.20280 0.00260 -0.34166 0.00802 0.04522 -0.03551 0.11375 -0.32572 0.40761 0.11431 -0.39323 0.46337 -0.20285 -0.66870 -0.16249 -0.22905 -0.18637 -0.26821 0.66000 -0.19915 0.76779 0.44612 0.10973 0.44125 -1.17131 0.32392 -0.25639 0.66684 1.00670 1.86933 -0.82940 -0.57561 -0.59644 -0.15225 -0.09051 0.13476 0.00876 0.04049 0.04965 0.00925 0.04254 -0.05740 -0.06633 0.01684 -0.12840 -0.02668 -0.00168 0.00167 0.00819 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74102 1.22739 0.97704 1.00880 1.07502 0.83603 1.79447 1.79232 1.81073 0.21166 0.21178 0.20884 0.64886 0.62410 0.85996 0.47737 0.37750 0.85135 1.13269 0.85890 0.99344 0.90944 1.21877 0.94893 1.14449 0.33859 0.32614 0.31175 1.15934 0.83066 0.85606 0.66956 0.91680 0.93333 1.20904 -0.00865 0.11287 0.35969 1.16021 0.82976 0.94799 0.86069 0.87102 0.84360 1.05790 0.01547 0.20402 0.17756 1.17435 0.81407 0.72482 0.71854 0.78192 0.86576 0.95907 0.09636 0.03863 0.25914 1.17429 0.81421 0.73696 0.59939 0.87872 0.80965 0.96290 0.10828 0.10057 0.17893 1.17422 0.81422 0.72102 0.76420 0.87264 0.87143 0.95493 0.11508 0.15756 0.26861 1.17423 0.81428 0.72852 0.66046 0.93673 0.87075 0.91699 0.22354 0.12019 0.19487 0.51436 0.17913 0.51430 0.24559 0.51390 0.21947 0.51295 0.19915 0.51087 0.21859 0.51240 0.25700 0.50851 0.24567 0.51068 0.26213 -2.1506 1.2295 -0.4029 2.5098 -67.3992 -47.0614 -55.9959 -2.6045 -1.2748 -0.0042 -10.5804 9.7574 0.8230 -2.6045 -1.2748 -0.0042 43.1176 9.6011 2.9935 14.1774 7.2383 1.8496 16.9665 3.0136 0.1928 -3.8439 -940.5638 -477.9818 -116.0419 -28.0556 -12.1360 -4.1108 3.6339 -4.3545 2.3215 -207.4953 -173.2494 -102.1263 1.4290 2.1114 -1.5791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1206 AuxInfo=1/0/N:8,6,7,5,4,3,2,1/CRV:5.2,7.1/rA:16SO1NN2CCCCHHHHHHHH/rB:;;s2s3;s1s3;s3;s1s6;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 4.757634 0.000000 2.665963 2.231265 0.000000 3.889176 1.292185 1.377039 0.000000 1.907554 3.587383 1.480485 2.445629 0.000000 2.762015 2.701604 1.488063 2.516476 2.551584 0.000000 1.903855 4.193902 2.436518 3.754272 2.655319 1.539822 0.000000 2.870782 4.449229 2.514946 3.334698 1.534527 3.456470 3.376570 0.000000 2.475702 3.785344 2.106595 2.543870 1.101619 3.362606 3.593608 2.193100 0.000000 3.248830 2.595985 2.106855 2.734946 3.245275 1.106115 2.212865 4.393597 3.816149 0.000000 3.716148 2.756079 2.137279 2.883505 3.306830 1.105108 2.207538 3.851768 4.180756 1.779700 0.000000 2.489830 4.760856 2.967099 4.293244 3.028111 2.206535 1.101153 3.226641 4.089006 3.095604 2.434630 0.000000 2.470667 4.827220 3.344396 4.566447 3.630259 2.202193 1.099998 4.446360 4.459429 2.425311 2.793035 1.798728 0.000000 3.850138 4.260372 2.784263 3.165431 2.174428 3.930730 4.203500 1.105675 2.544623 4.828405 4.154836 4.061143 5.297916 0.000000 3.050372 4.713813 2.796805 3.801974 2.192925 3.297101 3.025722 1.103875 3.113627 4.359178 3.473235 2.544287 4.079533 1.793794 0.000000 3.085916 5.447645 3.458821 4.263925 2.175077 4.371298 4.020515 1.103352 2.523032 5.262645 4.861420 3.837406 5.009441 1.795793 1.788327 0.000000 2.7315985 1.3141611 1.0569583 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 11516 LenC2= 2266 LenP2D= 8120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 5.25D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -739.194257805303 -739.245103333852 -0.050845528549 -739.202863364262 0.042239969590 -739.155955018401 0.046908345861 -739.350767141495 -0.194812123094 -739.358345846260 -0.007578704765 -739.360441122886 -0.002095276626 -739.360490895275 -0.000049772389 -739.360500393490 -0.000009498215 -739.360540266753 -0.000039873263 -739.360540316861 -0.000000050109 -739.360540242718 0.000000074143 -739.360540474049 -0.000000231331 -739.360540533332 -0.000000059282 -739.360540536507 -0.000000003176 -739.360540536659 -0.000000000152 -739.360540536680 -0.000000000021 -739.360540536684 -0.000000000004 -739.360540537 18 7.376886259337e+02 -2.683638939268e+03 7.364119582848e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15897528. IVT= 52278 IEndB= 52278 NGot= 402653184 MDV= 387692377 LenX= 387692377 LenY= 387681120 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.46096564e-01 4.83740951e-01 -1.58495853e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 -0.041672616 -0.015762479 -0.007573669 0.063698382 0.032712139 0.027361636 -0.109926130 0.012566796 0.022809751 0.054844391 -0.054013102 -0.050613018 0.007371987 -0.026497115 -0.008181481 -0.000523392 0.033148039 0.018423010 0.009389964 0.018425380 0.011162107 0.006948536 -0.003818464 0.000850678 0.004664742 -0.001371270 -0.007333021 -0.000010400 -0.001825350 -0.008789463 0.004951743 0.000939745 0.002410780 0.002090039 0.002719126 0.004459983 -0.002072088 0.003379350 -0.003625848 0.006792262 -0.002343761 -0.002320443 -0.001702870 0.003768846 0.003419744 -0.004844550 -0.002027881 -0.002460747 0.109926130 0.025986571 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -739.428304083921 -739.428643830120 -0.000339746200 -739.428618808128 0.000025021993 -739.428647435059 -0.000028626931 -739.428653441091 -0.000006006032 -739.428658100226 -0.000004659135 -739.428599674541 0.000058425685 -739.428599963965 -0.000000289424 -739.428599958940 0.000000005025 -739.428599968898 -0.000000009958 -739.428599970856 -0.000000001957 -739.428599971421 -0.000000000565 -739.428599971499 -0.000000000078 -739.428599971505 -0.000000000006 -739.428599971502 0.000000000002 -739.428599972 15 7.368209393457e+02 -2.660129795533e+03 7.252779071138e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15896741. IVT= 52278 IEndB= 52278 NGot= 402653184 MDV= 387692377 LenX= 387692377 LenY= 387681120 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= 5460 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 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 -88.097123 -18.775587 -14.111389 -14.076382 -9.989901 -9.962771 -9.953076 -9.910278 -7.697924 -5.721140 -5.717432 -5.706243 -1.040350 -0.894147 -0.759330 -0.728576 -0.658076 -0.626097 -0.568963 -0.527434 -0.462165 -0.452455 -0.437535 -0.409491 -0.399975 -0.385588 -0.374264 -0.355367 -0.348803 -0.330509 -0.319633 -0.301370 -0.234857 -0.210997 -0.186606 -0.093834 -0.032105 0.002577 0.066308 0.077056 0.089021 0.095554 0.113367 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1.342927 1.699122 1.908754 1.692017 1.627411 1.474124 1.298075 1.529412 1.443589 1.277123 1.762247 1.842589 2.519186 2.413217 2.047852 2.542930 2.078208 2.136397 2.272632 2.453312 2.346160 2.616703 2.523761 2.369840 2.335059 2.481753 2.345366 2.306215 2.551140 2.803363 3.040002 2.833212 2.847658 3.006502 2.941328 2.602505 2.685901 2.661481 2.669583 2.719495 3.434258 2.822160 3.069124 3.737613 4.921008 13.847086 13.891333 13.870500 29.706117 57.408382 57.410313 57.380648 57.382662 80.095942 80.056054 105.849001 495.161293 7.368209393457D+02 PT931.300S 2017-05-16T06:11:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N N C C C C H H H H H H H H 0.265767 -0.183141 -0.038703 0.031789 -0.432652 -0.363911 -0.713907 -0.640560 0.306515 0.240109 0.266636 0.287900 0.270547 0.230595 0.245825 0.227192 0.00000 -9.96277 -9.95308 -9.91028 -7.69792 -5.72114 -5.71743 -5.70624 -1.04035 -0.89415 -0.75933 -0.72858 -0.65808 -0.62610 -0.56896 -0.52743 -0.46216 -0.45246 -0.43753 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74108 1.22730 0.97824 1.00822 1.07943 0.87492 1.79630 1.79462 1.80351 0.21172 0.21195 0.21046 0.66621 0.64522 0.76096 0.56050 0.51015 0.72002 1.13273 0.85894 0.98792 0.93206 1.16872 1.04652 1.08157 0.38240 0.28068 0.40426 1.15946 0.83078 0.85282 0.65777 0.93340 0.97019 1.09902 0.07788 0.14782 0.34445 1.16049 0.82964 0.95999 0.85067 0.82432 1.03569 0.82836 0.07254 0.15364 0.23407 1.17446 0.81414 0.72499 0.74067 0.76595 0.83466 0.95252 0.10525 0.07608 0.20003 1.17432 0.81432 0.73745 0.58485 0.86777 0.81421 0.95261 0.07207 0.06892 0.21804 1.17433 0.81424 0.71613 0.79115 0.86291 0.88404 0.89485 0.11845 0.23079 0.21234 1.17426 0.81435 0.72892 0.65766 0.93669 0.89297 0.87879 0.22296 0.14903 0.13928 0.51011 0.18854 0.50621 0.22460 0.50805 0.22902 0.51149 0.21329 0.50841 0.21334 0.50681 0.25543 0.50917 0.26424 0.50726 0.25700 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N N C C C C H H H H H H H H 0.199188 -0.275783 -0.073591 0.050586 -0.388746 -0.304563 -0.699221 -0.594905 0.301344 0.269195 0.262930 0.275222 0.278258 0.237756 0.226584 0.235744 0.00000 -1.25103175e+00 -7.56072183e-02 8.63041606e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1798 -0.1922 2.1936 3.8678 -69.1625 -49.6423 -55.5221 -4.2954 1.2872 1.9386 -11.0535 8.4667 2.5869 -4.2954 1.2872 1.9386 30.4084 -1.6158 54.4696 7.1881 -2.9259 32.0982 16.6468 -2.1398 15.9546 -0.2394 -959.3426 -447.2771 -222.5231 -82.1770 23.7277 -45.5642 9.9528 -1.1719 16.4285 -220.7167 -191.5575 -113.1696 9.1087 7.8188 -9.1294 0 -739.4286 2.075E-9 1.214E-4 -8.218043,6.2947507,1.9232923,-3.1935587,0.9569928,1.4412785 C01 [X(C4H8N2O1S1)] -1.2510317 -0.0756072 0.8630416 @ -0.000082831 0.000112630 0.000054895 -0.000248257 -0.000345582 -0.000097506 -0.000134703 -0.000119165 0.000018655 0.000301026 0.000371647 0.000115689 0.000253541 0.000001169 -0.000066039 0.000087637 0.000204029 0.000137729 -0.000101996 -0.000132272 -0.000156287 -0.000056351 -0.000007165 -0.000010171 -0.000013748 0.000022118 0.000043027 -0.000032860 -0.000029661 -0.000062810 -0.000004551 -0.000055365 -0.000072918 -0.000035800 0.000001358 0.000013843 0.000006776 -0.000031584 -0.000018542 0.000032425 0.000002937 0.000056867 -0.000003233 0.000002850 0.000003849 0.000032926 0.000002056 0.000039719 124.1206 AuxInfo=1/0/N:8,6,7,5,4,3,2,1/CRV:5.2,7.1/rA:16SO1NN2CCCCHHHHHHHH/rB:;;s2s3;s1s3;s3;s1s6;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000051114 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H8N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 124.1206 0 1 AuxInfo=1/0/N:8,6,7,5,4,3,2,1/CRV:5.2,7.1/rA:16SO1NN2CCCCHHHHHHHH/rB:;;s2s3;s1s3;s3;s1s6;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31836.inp" -scrdir="/scratch/" chk=000051114-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 000051114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 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 (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| 0.000367 0.000148 0.035291 0.011889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.576583e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 458.6023631224 104 236 104 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1206 AuxInfo=1/0/N:8,6,7,5,4,3,2,1/CRV:5.2,7.1/rA:16SO1NN2CCCCHHHHHHHH/rB:;;s2s3;s1s3;s3;s1s6;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 4.757634 0.000000 2.665963 2.231266 0.000000 3.889176 1.292184 1.377039 0.000000 1.907554 3.587383 1.480485 2.445629 0.000000 2.762015 2.701604 1.488063 2.516476 2.551584 0.000000 1.903855 4.193902 2.436518 3.754272 2.655319 1.539822 0.000000 2.870782 4.449229 2.514946 3.334698 1.534527 3.456470 3.376570 0.000000 2.475701 3.785344 2.106595 2.543871 1.101619 3.362605 3.593607 2.193100 0.000000 3.248830 2.595986 2.106855 2.734946 3.245276 1.106115 2.212865 4.393597 3.816149 0.000000 3.716148 2.756079 2.137279 2.883504 3.306830 1.105109 2.207538 3.851768 4.180755 1.779701 0.000000 2.489831 4.760857 2.967098 4.293244 3.028112 2.206535 1.101153 3.226641 4.089006 3.095604 2.434629 0.000000 2.470667 4.827221 3.344395 4.566447 3.630258 2.202194 1.099998 4.446360 4.459429 2.425311 2.793036 1.798728 0.000000 3.850138 4.260372 2.784263 3.165432 2.174428 3.930730 4.203500 1.105675 2.544623 4.828405 4.154836 4.061143 5.297916 0.000000 3.050372 4.713813 2.796805 3.801973 2.192924 3.297100 3.025722 1.103874 3.113626 4.359178 3.473235 2.544288 4.079533 1.793793 0.000000 3.085916 5.447645 3.458821 4.263925 2.175077 4.371298 4.020514 1.103352 2.523032 5.262645 4.861420 3.837406 5.009440 1.795794 1.788326 0.000000 C4H8N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1206 AuxInfo=1/0/N:8,6,7,5,4,3,2,1/CRV:5.2,7.1/rA:16SO1NN2CCCCHHHHHHHH/rB:;;s2s3;s1s3;s3;s1s6;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 2.7315991 1.3141609 1.0569582 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= 2346 NPrTT= 11516 LenC2= 2266 LenP2D= 8120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 5.25D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -739.236636618510 -738.947194674278 0.289441944231 -739.264269528749 -0.317074854471 -739.410391204602 -0.146121675853 -739.410089558572 0.000301646030 -739.423871949347 -0.013782390774 -739.428564725162 -0.004692775815 -739.428632534429 -0.000067809267 -739.428633926724 -0.000001392295 -739.428648455730 -0.000014529007 -739.428648598901 -0.000000143170 -739.428648613764 -0.000000014863 -739.428648692939 -0.000000079176 -739.428648702444 -0.000000009505 -739.428648702713 -0.000000000269 -739.428648702760 -0.000000000046 -739.428648702793 -0.000000000034 -739.428648702786 0.000000000007 -739.428648703 18 7.368207051098e+02 -2.660128955130e+03 7.252772381952e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15896913. IVT= 52450 IEndB= 52450 NGot= 402653184 MDV= 387692205 LenX= 387692205 LenY= 387680948 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15889215. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.74D-15 1.96D-09 XBig12= 2.21D+02 1.12D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.74D-15 1.96D-09 XBig12= 2.28D+02 4.58D+00. 48 vectors produced by pass 2 Test12= 4.74D-15 1.96D-09 XBig12= 9.76D-01 1.30D-01. 48 vectors produced by pass 3 Test12= 4.74D-15 1.96D-09 XBig12= 9.90D-04 3.91D-03. 31 vectors produced by pass 4 Test12= 4.74D-15 1.96D-09 XBig12= 1.72D-07 4.65D-05. 4 vectors produced by pass 5 Test12= 4.74D-15 1.96D-09 XBig12= 8.18D-12 5.64D-07. 1 vectors produced by pass 6 Test12= 4.74D-15 1.96D-09 XBig12= 1.25D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 228 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.666 -0.782 77.079 -1.328 -5.527 58.098 203.630 1.488 131.536 -5.068 -16.168 100.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT306.500S 2017-05-16T06:13:24.000+02:00 -88.09717 -18.77559 -14.11139 -14.07638 -9.98992 -9.96277 -9.95308 -9.91028 -7.69796 -5.72118 -5.71747 -5.70628 -1.04035 -0.89415 -0.75934 -0.72858 -0.65808 -0.62610 -0.56897 -0.52744 -0.46216 -0.45246 -0.43754 -0.40949 -0.39999 -0.38559 -0.37427 -0.35537 -0.34880 -0.33052 -0.31964 -0.30139 -0.23486 -0.21103 -0.18661 -0.09383 -0.03212 0.00256 0.06631 0.07706 0.08904 0.09556 0.11337 0.12492 0.13502 0.14661 0.15544 0.16301 0.18273 0.20375 0.21089 0.21423 0.23406 0.24185 0.25934 0.28316 0.29136 0.32165 0.34261 0.35256 0.36227 0.39964 0.41467 0.42369 0.45412 0.49006 0.51681 0.56118 0.59037 0.61098 0.63258 0.65909 0.70149 0.71292 0.73300 0.75393 0.83041 0.87649 0.89572 0.95027 0.95902 0.99844 1.03919 1.06728 1.08266 1.13186 1.14508 1.15038 1.21370 1.26189 1.40287 1.59801 5.12444 5.13648 5.19337 7.37565 22.44119 22.50319 22.58562 22.60925 31.28758 31.44457 41.47700 191.61142 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N N C C C C H H H H H H H H 0.199066 -0.275788 -0.073532 0.050592 -0.388850 -0.304639 -0.699026 -0.594731 0.301356 0.269206 0.262903 0.275180 0.278245 0.237742 0.226550 0.235727 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O N N C C C C 0.199066 -0.275788 -0.073532 0.050592 -0.087494 0.227470 -0.145602 0.105288 0.00000 1.29376249e+00 -1.91266878e-01 7.78128388e-01 9.46658164e+01 -7.81896007e-01 7.70789430e+01 -1.32833933e+00 -5.52729390e+00 5.80983804e+01 -0.0021 -0.0012 0.0023 6.6989 12.3478 14.9332 47.7728 148.4140 163.3107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.5295 148.3631 163.2992 221.4676 240.3372 284.7159 360.5931 407.6076 438.5340 493.7734 637.5344 661.5583 688.9966 769.7303 842.1084 981.8387 997.0599 1012.6987 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