Gaussian 09 GINC-KIMIK2073 CBGUSER 000070718 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 120.1286 0 1 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14SOC3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19296.inp" -scrdir="/scratch/" chk=000070718.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 000070718 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 3 4 5 5 6 6 7 7 8 3 13 4 14 4 5 6 7 9 8 10 8 11 12 1.7875 1.3412 1.3634 0.9728 1.3949 1.3949 1.395 1.3948 1.0873 1.3949 1.0867 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 4 2 2 3 3 3 7 4 4 8 5 5 8 6 6 7 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 14 4 5 5 3 6 6 7 9 9 8 10 10 8 11 11 7 12 12 97.4314 108.228 121.3393 118.6625 119.9982 121.591 118.415 119.9939 120.0104 121.4274 118.5621 119.999 120.415 119.586 119.9921 120.0286 119.9793 120.0064 119.9982 119.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 1 1 5 5 1 1 4 4 2 2 3 3 3 3 9 9 4 4 10 10 5 5 11 11 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 4 5 3 6 2 6 2 6 7 9 7 9 8 10 8 10 8 11 8 11 7 12 7 12 6 12 6 12 167.2585 -12.7569 -0.0638 -179.972 0.0729 179.9796 -179.9115 -0.0047 -179.9753 -0.0812 0.0095 179.9036 179.9097 -0.0639 0.0 -179.9736 -0.0095 179.9702 -179.9066 0.0731 0.0 -179.9851 179.9738 -0.0113 0.0047 179.9899 -179.975 0.0101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 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 14 14 14 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= 2080 NPrTT= 10338 LenC2= 2007 LenP2D= 7338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 7.15D-04 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00624 0.01613 0.01906 0.02155 0.02156 0.02157 0.02158 0.02170 0.02187 0.02255 0.03777 0.14665 0.15285 0.16005 0.16025 0.16027 0.18613 0.20738 0.21901 0.22149 0.24352 0.25243 0.25835 0.26619 0.35103 0.35242 0.35265 0.35371 0.42252 0.43473 0.46041 0.46510 0.46758 0.47290 0.51929 0.55563 RFO step: Lambda=-3.08093803D-08. 1 2 0.00045351 0.00000014 0.00000036 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 3.51082 2.62782 2.63328 1.89112 2.68926 2.66572 2.67572 2.67019 2.06867 2.66285 2.06708 2.67748 2.06832 2.07028 1.69459 1.89278 2.06381 2.11786 2.10029 2.13582 2.05979 2.08756 2.09431 2.08163 2.10724 2.08908 2.06837 2.12572 2.08664 2.09389 2.10265 2.10826 2.08173 2.09318 1.61357 -1.58085 0.06874 -3.07589 -0.03407 3.11062 -3.12338 0.02130 -3.10981 0.03246 -0.02214 3.12012 3.13705 0.00018 -0.00750 3.13882 0.00915 -3.13695 -3.13312 0.00397 -0.00540 -3.14011 3.13131 -0.00340 0.00465 3.13930 -3.13242 0.00224 -0.00006 0.00002 -0.00003 0.00004 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00005 -0.00008 -0.00001 0.00008 -0.00006 0.00001 -0.00006 0.00004 0.00003 -0.00005 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00109 -0.00089 0.00005 0.00007 0.00037 0.00035 0.00016 0.00014 -0.00029 -0.00027 -0.00008 -0.00006 -0.00009 -0.00006 -0.00007 -0.00004 -0.00004 0.00001 -0.00006 -0.00001 -0.00005 0.00006 -0.00009 0.00002 0.00011 0.00000 0.00006 -0.00005 -0.00025 0.00002 -0.00005 0.00008 0.00001 0.00000 0.00001 -0.00009 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00008 0.00002 0.00009 -0.00004 -0.00005 -0.00008 0.00008 0.00001 0.00007 -0.00005 -0.00002 -0.00001 -0.00004 0.00005 -0.00004 -0.00003 0.00007 0.00003 0.00000 -0.00003 0.00001 0.00004 -0.00041 0.00016 0.00058 0.00000 0.00054 -0.00004 -0.00003 -0.00024 0.00001 -0.00020 -0.00060 -0.00059 -0.00004 -0.00003 0.00010 -0.00015 0.00031 0.00006 0.00015 -0.00025 0.00014 -0.00026 -0.00018 0.00022 0.00007 0.00047 -0.00026 0.00008 -0.00006 0.00006 0.00002 0.00000 0.00002 -0.00007 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00013 -0.00006 0.00008 0.00004 -0.00011 -0.00007 0.00002 0.00005 0.00011 -0.00010 -0.00001 -0.00002 -0.00006 0.00008 -0.00005 -0.00004 0.00008 0.00001 -0.00001 -0.00001 -0.00108 -0.00084 -0.00036 0.00023 0.00095 0.00034 0.00070 0.00010 -0.00032 -0.00051 -0.00007 -0.00026 -0.00069 -0.00065 -0.00012 -0.00007 0.00006 -0.00014 0.00025 0.00005 0.00010 -0.00019 0.00005 -0.00024 -0.00007 0.00022 0.00013 0.00042 3.51056 2.62790 2.63322 1.89118 2.68929 2.66572 2.67574 2.67012 2.06869 2.66283 2.06706 2.67749 2.06830 2.07027 1.69446 1.89272 2.06389 2.11790 2.10019 2.13576 2.05981 2.08761 2.09442 2.08154 2.10723 2.08906 2.06831 2.12580 2.08660 2.09385 2.10273 2.10828 2.08172 2.09317 1.61249 -1.58169 0.06838 -3.07566 -0.03312 3.11096 -3.12268 0.02140 -3.11013 0.03194 -0.02221 3.11986 3.13636 -0.00047 -0.00762 3.13875 0.00921 -3.13709 -3.13287 0.00402 -0.00530 -3.14030 3.13136 -0.00364 0.00457 3.13953 -3.13229 0.00266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000014 0.001875 0.000453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.815643e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 3 4 5 5 6 6 7 7 8 3 13 4 14 4 5 6 7 9 8 10 8 11 12 1.8578 1.3906 1.3935 1.0007 1.4231 1.4106 1.4159 1.413 1.0947 1.4091 1.0939 1.4169 1.0945 1.0955 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 3 4 1 1 4 2 2 3 3 3 7 4 4 8 5 5 8 6 6 7 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 14 4 5 5 3 6 6 7 9 9 8 10 10 8 11 11 7 12 12 97.0929 108.448 118.2476 121.3447 120.338 122.3737 118.0174 119.6086 119.9951 119.2689 120.736 119.6957 118.5087 121.7951 119.5557 119.971 120.4727 120.7946 119.2741 119.9302 -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 13 13 14 14 1 1 5 5 1 1 4 4 2 2 3 3 3 3 9 9 4 4 10 10 5 5 11 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 4 5 3 6 2 6 2 6 7 9 7 9 8 10 8 10 8 11 8 11 7 12 7 12 6 12 6 92.4509 -90.5762 3.9386 -176.2357 -1.9519 178.2251 -178.9564 1.2206 -178.1787 1.8596 -1.2685 178.7699 179.7397 0.0103 -0.4296 179.841 0.5242 -179.7338 -179.5148 0.2273 -0.3096 -179.9148 179.4106 -0.1946 0.2662 179.8688 -179.4746 -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 0 120.1286 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14SOC3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 3.060744 0.000000 1.787547 2.407743 0.000000 2.781167 1.363396 1.394924 0.000000 2.744609 3.672947 1.394866 2.416007 0.000000 4.075788 2.369558 2.416036 1.394960 2.789670 0.000000 4.050916 4.152969 2.416076 2.789925 1.394832 2.416067 0.000000 4.576978 3.648095 2.789731 2.416093 2.415819 1.394918 1.394826 0.000000 2.891088 4.571922 2.170134 3.410774 1.087302 3.876726 2.139624 3.391292 0.000000 4.940087 2.607088 3.403627 2.159099 3.876349 1.086700 3.398026 2.150247 4.963339 0.000000 4.898938 5.239077 3.400514 3.876072 2.154431 3.400192 1.086147 2.153902 2.458269 4.293606 0.000000 5.663049 4.521347 3.875839 3.400330 3.400060 2.154154 2.154040 1.086108 4.284207 2.474483 2.480538 0.000000 1.341216 4.250319 2.369465 3.673777 2.647423 4.772096 4.035452 4.915905 2.280789 5.758575 4.645822 5.966444 0.000000 2.440618 0.972813 2.412935 1.906558 3.799447 3.172098 4.567650 4.321557 4.530292 3.552507 5.637498 5.281069 3.732585 0.000000 2.9235264 1.5479662 1.0124193 -9.90531 -9.90440 -9.90290 -7.71107 -5.73449 -5.72854 -5.71951 -0.99853 -0.80067 -0.74197 -0.68556 -0.65769 -0.57387 -0.55964 -0.49865 -0.46517 -0.42584 -0.41434 -0.39126 -0.37946 -0.35254 -0.34108 -0.31333 -0.30551 -0.29904 -0.27342 -0.21573 -0.19240 -0.04316 -0.02488 -0.02240 0.01902 0.08988 0.10802 0.12364 0.13544 0.14007 0.16587 0.18332 0.21862 0.22499 0.25478 0.26929 0.27328 0.32617 0.32943 0.33326 0.35960 0.36489 0.38519 0.38684 0.39634 0.40226 0.40584 0.43136 0.44384 0.46654 0.47540 0.48585 0.51857 0.54177 0.60080 0.60912 0.61943 0.64496 0.69796 0.70877 0.71507 0.74601 0.80470 0.88842 0.91614 0.92290 0.96179 0.98398 0.99779 1.01010 1.09988 1.13018 1.19888 1.27026 1.45303 1.72448 5.07783 5.13254 5.19352 7.39774 22.26114 22.52975 22.56850 22.64829 22.66155 22.78831 41.51977 191.65158 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 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 -88.10628 -18.79708 -9.97236 -9.94322 -9.91434 -9.90531 -9.90440 -9.90290 -7.71107 -5.73449 -5.72854 -5.71951 -0.99853 -0.80067 -0.74197 -0.68556 -0.65769 -0.57387 -0.55964 -0.49865 -0.46517 -0.42584 -0.41434 -0.39126 -0.37946 -0.35254 -0.34108 -0.31333 -0.30551 -0.29904 -0.27342 -0.21573 -0.19240 -0.04316 -0.02488 -0.02240 0.01902 0.08988 0.10802 0.12364 0.13544 0.14007 0.16587 0.18332 0.21862 0.22499 0.25478 0.26929 0.27328 0.32617 0.32943 0.33326 0.35960 0.36489 0.38519 0.38684 0.39634 0.40226 0.40584 0.43136 0.44384 0.46654 0.47540 0.48585 0.51857 0.54177 0.60080 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-0.02299 0.00048 -0.01052 0.00565 0.02339 0.02237 0.01376 -0.00816 -0.00442 -0.00245 -0.01315 0.00040 0.00413 0.00008 0.00065 -0.00059 -0.00051 -0.00019 0.00244 0.00137 0.00196 0.00104 0.00016 -0.00006 -0.00001 -0.00041 -0.00031 0.00761 0.00390 -0.00863 0.00418 0.00451 -0.03937 -0.03167 0.01729 -0.08446 0.04987 -0.01987 -0.15177 0.02918 0.01288 -0.02845 -0.11404 -0.01132 0.00250 -0.00211 0.00427 0.00453 0.01524 0.12737 0.24770 0.08471 0.77972 -0.71868 0.22144 -0.23377 0.55880 -0.76108 -0.47911 0.85643 0.02909 0.37475 -0.59204 -0.49911 -0.09010 0.91971 -2.02081 -1.90909 0.62393 -0.81913 -0.71754 -0.12452 -0.29048 0.05252 0.44506 -0.15468 0.00035 -0.64498 -0.23355 -0.78460 3.50636 -0.60837 1.37996 -0.12647 0.03361 -0.10610 -0.56187 -0.24654 0.01631 0.17719 0.43363 1.03510 -0.23713 0.82865 0.78758 1.33233 -2.38248 -2.16565 -1.73818 2.98756 -0.40392 -0.00154 0.00177 -0.01699 -0.09596 -0.08008 -0.11722 0.07199 -0.01320 -0.01043 0.04405 -0.05028 -0.01814 -0.00002 -0.00001 -0.00009 -0.00009 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0.08991 -0.01139 -0.03802 0.02864 -0.09435 0.01738 -0.01648 -0.05969 -0.00478 0.02615 -0.06285 -0.03280 -0.00377 -0.04269 0.03048 -0.04870 0.01005 0.03243 0.00318 -0.00549 -0.04510 0.11907 0.06837 -0.00917 0.00130 0.22941 0.04993 0.09452 -0.05376 -0.04882 0.04545 -0.02414 -0.00386 0.18276 -0.37116 0.08594 -0.29491 0.18101 -0.31192 0.14040 -0.10758 1.02270 -0.44485 -0.45459 -0.16112 -0.07092 0.04442 0.02566 -0.67327 -0.00244 0.02105 -0.00153 0.00105 -0.00557 0.00043 -0.00802 -0.00240 0.00613 -0.00336 -0.03165 0.00057 0.00015 0.00055 -0.00080 -0.00031 0.00026 0.00049 0.00099 -0.00001 0.00220 0.00216 0.00222 0.00041 0.00257 -0.00194 0.01790 0.02678 0.02029 -0.05522 0.06127 0.08600 -0.04503 -0.01478 -0.03376 -0.00976 -0.00248 -0.05447 -0.08391 -0.05441 -0.01933 -0.02856 0.00840 -0.00675 0.01050 0.14508 0.17008 0.45904 -0.25276 -1.07606 -0.07167 0.69484 -0.35420 -0.30925 0.28143 -0.99752 0.04391 0.34032 -0.37200 -0.00805 0.15749 -0.34494 -0.25954 -0.03475 0.02873 0.16937 -0.04264 0.18273 -0.60521 -0.12462 -0.00065 -0.26052 0.25917 0.36107 0.05385 0.04337 0.27519 0.02755 0.62860 -0.26272 -0.09010 -0.00183 0.07801 0.01661 -0.48954 0.52091 -0.18753 0.59457 -1.79488 0.31434 0.89505 0.61738 -0.72567 1.44568 0.12899 0.22197 0.31984 -0.34317 0.22786 0.41866 -0.01115 -0.10856 -0.26012 -0.15654 -0.00014 -0.02935 0.02377 0.02046 -0.04722 0.01885 -0.01010 -0.03238 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 0.74097 1.22748 0.97601 1.00947 1.06321 0.88536 1.79587 1.79221 1.81105 0.21114 0.21116 0.20954 0.67146 0.63329 0.85612 0.50861 0.42928 0.99190 1.13225 0.85947 0.94888 0.88486 0.99861 1.16846 1.31477 0.18477 0.39149 0.51983 1.17426 0.81403 0.73339 0.66212 0.85438 0.92655 0.86126 0.02487 0.05774 0.29095 1.17434 0.81397 0.77690 0.24691 0.87406 0.86831 0.83576 -0.07260 -0.06803 0.17609 1.17434 0.81410 0.75331 0.48483 0.91547 0.93151 0.78764 -0.04968 0.15910 0.23750 1.17431 0.81413 0.75209 0.50892 0.90400 0.95260 0.79057 0.01704 0.17324 0.24663 1.17435 0.81417 0.75358 0.50365 0.92614 0.92924 0.77850 0.08574 0.04681 0.24439 1.17438 0.81417 0.75658 0.49656 0.94246 0.92031 0.76242 0.12291 -0.03256 0.24532 0.51991 0.25129 0.51412 0.22876 0.51964 0.24563 0.51962 0.24401 0.50948 0.35257 0.49149 0.14985 -0.4228 -2.1685 0.2986 2.2294 -49.3857 -49.0799 -58.8278 -2.7607 0.6666 -1.0722 3.0454 3.3512 -6.3967 -2.7607 0.6666 -1.0722 -58.9422 4.8360 -0.5261 -17.1865 11.8964 1.0851 -16.1683 12.4742 2.2411 -2.4660 -859.8533 -494.6223 -67.0189 82.7852 1.4767 20.2529 -4.0948 -0.9870 0.9145 -210.0944 -178.7387 -109.2637 -5.1065 5.1759 25.5632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.1286 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14SOC3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 3.083335 0.000000 1.857846 2.467911 0.000000 2.824787 1.393474 1.423098 0.000000 2.857979 3.746579 1.410638 2.458263 0.000000 4.151281 2.408376 2.453809 1.415929 2.835335 0.000000 4.171864 4.228896 2.445287 2.835976 1.413005 2.457111 0.000000 4.674034 3.699750 2.817157 2.442806 2.445232 1.409120 1.416860 0.000000 2.980272 4.630778 2.167538 3.444708 1.094695 3.929919 2.185415 3.443825 0.000000 4.987552 2.606497 3.436406 2.163292 3.928939 1.093850 3.457920 2.192342 5.023397 0.000000 5.034873 5.323311 3.436631 3.930468 2.177088 3.448571 1.094505 2.185933 2.519273 4.366054 0.000000 5.769446 4.573268 3.912696 3.432143 3.438644 2.166929 2.180977 1.095543 4.352508 2.521292 2.518538 0.000000 1.390585 3.500876 2.454247 3.306117 3.320423 4.558420 4.566504 5.062449 3.390547 5.357134 5.385875 6.126418 0.000000 2.438751 1.000738 2.486091 1.955968 3.887352 3.236311 4.662868 4.396723 4.593972 3.579627 5.741081 5.358962 2.905886 0.000000 2.8771945 1.4668622 0.9785148 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= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2080 NPrTT= 10338 LenC2= 2001 LenP2D= 7279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 8.01D-04 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -704.857097183072 -704.889513351763 -0.032416168691 -705.002552755700 -0.113039403937 -705.003462631406 -0.000909875705 -705.017917869637 -0.014455238231 -705.018124049202 -0.000206179565 -705.018137446295 -0.000013397093 -705.018143806030 -0.000006359734 -705.018149628259 -0.000005822229 -705.018149605331 0.000000022928 -705.018149688623 -0.000000083292 -705.018149723422 -0.000000034800 -705.018149728732 -0.000000005310 -705.018149728774 -0.000000000042 -705.018149728784 -0.000000000010 -705.018149728780 0.000000000004 -705.018149729 16 7.029949068380e+02 -2.478679664640e+03 6.622168800133e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727215. IVT= 49778 IEndB= 49778 NGot= 402653184 MDV= 389849632 LenX= 389849632 LenY= 389839191 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66361505e-01 -8.53156618e-01 1.17460990e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 6 6 6 6 6 6 1 1 1 1 1 1 0.031939059 0.014745675 -0.005708769 0.009717603 0.023526436 -0.000647040 -0.008159904 -0.018521210 0.001085293 -0.010616698 -0.000724813 -0.000458122 -0.009379559 -0.005982279 -0.000503796 -0.009441214 0.009199307 0.000019717 -0.009398248 -0.009846838 0.000461897 -0.007861086 0.005328913 -0.000169594 0.002804454 -0.005637740 -0.000298868 0.003476872 0.005565152 0.000080732 -0.004099066 -0.004487646 0.000077509 -0.005308578 0.002782782 -0.000058300 -0.004269406 -0.015974044 0.004861570 0.020595772 0.000026307 0.001257770 0.031939059 0.009629698 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -705.032266659568 -705.032294629843 -0.000027970275 -705.032294694762 -0.000000064918 -705.032295199545 -0.000000504783 -705.032295283856 -0.000000084312 -705.032295290910 -0.000000007054 -705.032295291448 -0.000000000538 -705.032295291522 -0.000000000074 -705.032295291524 -0.000000000002 -705.032295292 9 7.024121577563e+02 -2.463326303714e+03 6.549578003310e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727215. IVT= 49778 IEndB= 49778 NGot= 402653184 MDV= 389849632 LenX= 389849632 LenY= 389839191 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 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 -88.108280 -18.793323 -9.979505 -9.947907 -9.921797 -9.918041 -9.912747 -9.911638 -7.710184 -5.733168 -5.728389 -5.719203 -0.976127 -0.788969 -0.726821 -0.682560 -0.654176 -0.560525 -0.554964 -0.494215 -0.452947 -0.423685 -0.404043 -0.393808 -0.369769 -0.344271 -0.342888 -0.317300 -0.302196 -0.295826 -0.238364 -0.236210 -0.204624 -0.055012 -0.036682 -0.003394 0.002380 0.058604 0.095331 0.115572 0.131328 0.136319 0.151611 0.169048 0.210904 0.227251 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1.956809 1.550086 1.908742 1.669022 1.551584 2.171353 2.248323 2.512961 2.168370 1.792227 2.325626 2.340114 2.427194 2.725554 2.584766 2.213376 2.637534 2.643985 2.807025 2.461615 2.857970 2.754240 2.792064 2.958925 2.764132 2.857672 2.956611 2.851464 2.771898 2.858766 2.600396 2.650825 2.863881 5.090674 13.873860 13.852917 13.881241 29.731988 57.408927 57.407224 57.406479 57.392931 57.395148 57.381663 105.845830 495.203509 7.024121577563D+02 PT464S Fri Jun 9 02:19:59 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O C C C C C C H H H H H H -0.024145 -0.403380 -0.399550 0.374274 -0.208124 -0.333543 -0.256593 -0.202564 0.228805 0.257116 0.234727 0.236369 0.137947 0.358661 0.00000 -9.91804 -9.91275 -9.91164 -7.71018 -5.73317 -5.72839 -5.71920 -0.97613 -0.78897 -0.72682 -0.68256 -0.65418 -0.56053 -0.55496 -0.49421 -0.45295 -0.42368 -0.40404 -0.39381 -0.36977 -0.34427 -0.34289 -0.31730 -0.30220 -0.29583 -0.23836 -0.23621 -0.20462 -0.05501 -0.03668 -0.00339 0.00238 0.05860 0.09533 0.11557 0.13133 0.13632 0.15161 0.16905 0.21090 0.22725 0.24002 0.26546 0.26749 0.32682 0.32961 0.33632 0.34642 0.35366 0.38096 0.38552 0.38778 0.39511 0.39878 0.42112 0.43371 0.45708 0.47339 0.47956 0.51188 0.54806 0.57548 0.59955 0.60434 0.63068 0.69493 0.70172 0.72469 0.73163 0.76838 0.85286 0.89824 0.90823 0.95935 0.98202 0.99597 1.01455 1.09911 1.13111 1.18218 1.26149 1.44043 1.71986 5.11903 5.12786 5.13034 7.39528 22.25507 22.51435 22.55719 22.62452 22.64743 22.76041 41.52038 191.63824 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 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 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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 0.74103 1.22737 0.97743 1.00859 1.06862 0.91020 1.79418 1.80820 1.79381 0.21181 0.20994 0.21134 0.64306 0.81832 0.64586 0.48110 0.90836 0.55679 1.13231 0.85943 0.94958 0.89767 0.99211 1.16476 1.29755 0.20511 0.39605 0.51866 1.17438 0.81410 0.72882 0.65928 0.82765 0.89318 0.86130 0.08747 0.08798 0.30498 1.17447 0.81398 0.77700 0.30158 0.84944 0.87548 0.79986 -0.06865 -0.07549 0.18320 1.17443 0.81408 0.75841 0.51756 0.90511 0.94178 0.75350 -0.08245 0.18747 0.22317 1.17435 0.81415 0.75221 0.52348 0.89257 0.94501 0.78863 0.01490 0.16486 0.24966 1.17439 0.81422 0.75290 0.51804 0.92031 0.91406 0.77906 0.09633 0.02680 0.25010 1.17444 0.81418 0.75867 0.51518 0.93668 0.91446 0.74580 0.11434 -0.02501 0.24118 0.51350 0.23428 0.51049 0.23464 0.51492 0.25248 0.51531 0.25287 0.48853 0.38645 0.46997 0.17827 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O C C C C C C H H H H H H -0.016002 -0.413240 -0.439133 0.369132 -0.193069 -0.319831 -0.246205 -0.189932 0.252223 0.254861 0.232601 0.231822 0.125015 0.351756 0.00000 -1.91399984e-01 -4.68548164e-01 4.00575930e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4865 -1.1909 1.0182 1.6406 -47.0568 -54.1945 -57.0928 -1.5495 2.7703 -1.8539 5.7246 -1.4131 -4.3114 -1.5495 2.7703 -1.8539 -46.7508 36.9252 14.7457 -27.7968 14.7843 13.6322 -9.9531 14.8382 7.9474 -7.8422 -852.0617 -548.8196 -78.4402 81.7298 45.2470 69.3286 -28.8364 25.7182 -28.4819 -240.5133 -175.8934 -111.6926 -24.1324 17.8381 22.7064 0 -705.0322953 9.735E-9 2.754E-5 4.2560747,-1.0506289,-3.2054457,-1.1519908,2.0596185,-1.3783547 C01 [X(C6H6O1S1)] -0.1914 -0.4685482 0.4005759 @ -0.000055747 0.000008280 0.000000459 -0.000047144 -0.000003331 -0.000019062 0.000093993 -0.000043917 -0.000027651 0.000014155 0.000021966 0.000047129 -0.000051661 0.000047338 0.000009623 -0.000030273 0.000011371 0.000004045 0.000003342 -0.000024917 0.000013604 0.000019966 0.000015755 -0.000029280 -0.000000562 -0.000001107 -0.000016826 0.000017335 -0.000003696 0.000007980 0.000005388 0.000004970 -0.000011194 0.000005758 0.000003582 0.000011380 -0.000005980 -0.000007706 0.000017090 0.000031431 -0.000028588 -0.000007297 120.1286 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14SOC3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000070718 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H6OS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.1286 0 1 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14SOC3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26154.inp" -scrdir="/scratch/" chk=000070718-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 000070718 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000155 0.000049 0.010763 0.002304 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.282175e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 400.9240171697 100 228 100 33 33 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.1286 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14SOC3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 3.083336 0.000000 1.857847 2.467912 0.000000 2.824788 1.393474 1.423098 0.000000 2.857979 3.746579 1.410638 2.458264 0.000000 4.151281 2.408376 2.453809 1.415929 2.835335 0.000000 4.171864 4.228897 2.445287 2.835977 1.413006 2.457111 0.000000 4.674035 3.699750 2.817157 2.442807 2.445232 1.409120 1.416860 0.000000 2.980272 4.630779 2.167538 3.444708 1.094695 3.929918 2.185415 3.443825 0.000000 4.987553 2.606497 3.436406 2.163293 3.928939 1.093851 3.457921 2.192342 5.023397 0.000000 5.034874 5.323311 3.436631 3.930469 2.177089 3.448571 1.094505 2.185933 2.519273 4.366055 0.000000 5.769447 4.573268 3.912696 3.432143 3.438644 2.166930 2.180977 1.095543 4.352508 2.521293 2.518537 0.000000 1.390585 3.500877 2.454248 3.306117 3.320423 4.558420 4.566505 5.062450 3.390548 5.357134 5.385876 6.126419 0.000000 2.438752 1.000738 2.486092 1.955968 3.887352 3.236311 4.662869 4.396724 4.593973 3.579627 5.741082 5.358962 2.905886 0.000000 C6H6OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.1286 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14SOC3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; 2.8771935 1.4668621 0.9785146 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= 2080 NPrTT= 10338 LenC2= 2001 LenP2D= 7279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 8.01D-04 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -704.901406949628 -704.926850609351 -0.025443659722 -705.019220747316 -0.092370137965 -705.018381930712 0.000838816604 -705.031937272319 -0.013555341607 -705.032251439263 -0.000314166944 -705.032266098586 -0.000014659322 -705.032274671461 -0.000008572876 -705.032279999069 -0.000005327608 -705.032279974901 0.000000024168 -705.032280041334 -0.000000066434 -705.032280145448 -0.000000104113 -705.032280151471 -0.000000006023 -705.032280151560 -0.000000000090 -705.032280151568 -0.000000000007 -705.032280151566 0.000000000002 -705.032280152 16 7.024122455368e+02 -2.463326395001e+03 6.549578521433e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13727379. IVT= 49942 IEndB= 49942 NGot= 939524096 MDV= 926720380 LenX= 926720380 LenY= 926709939 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= 5050 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13717119. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.91D-15 2.22D-09 XBig12= 2.15D+02 7.20D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.91D-15 2.22D-09 XBig12= 3.80D+01 1.08D+00. 42 vectors produced by pass 2 Test12= 4.91D-15 2.22D-09 XBig12= 2.37D-01 9.69D-02. 42 vectors produced by pass 3 Test12= 4.91D-15 2.22D-09 XBig12= 1.15D-04 1.19D-03. 31 vectors produced by pass 4 Test12= 4.91D-15 2.22D-09 XBig12= 3.75D-08 2.96D-05. 4 vectors produced by pass 5 Test12= 4.91D-15 2.22D-09 XBig12= 4.37D-12 2.48D-07. 2 vectors produced by pass 6 Test12= 4.91D-15 2.22D-09 XBig12= 6.88D-16 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 205 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.526 0.857 87.070 2.387 -0.473 40.944 210.407 6.206 185.562 3.700 -0.498 64.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT245.600S Fri Jun 9 02:21:11 2017 -88.10828 -18.79332 -9.97950 -9.94790 -9.92179 -9.91804 -9.91274 -9.91163 -7.71019 -5.73317 -5.72839 -5.71921 -0.97613 -0.78896 -0.72682 -0.68256 -0.65418 -0.56052 -0.55496 -0.49421 -0.45294 -0.42368 -0.40404 -0.39381 -0.36977 -0.34427 -0.34289 -0.31730 -0.30219 -0.29582 -0.23837 -0.23621 -0.20462 -0.05501 -0.03668 -0.00339 0.00238 0.05860 0.09533 0.11558 0.13133 0.13632 0.15161 0.16905 0.21090 0.22725 0.24003 0.26545 0.26753 0.32682 0.32963 0.33633 0.34643 0.35367 0.38094 0.38552 0.38780 0.39524 0.39879 0.42114 0.43371 0.45708 0.47339 0.47957 0.51189 0.54805 0.57549 0.59956 0.60435 0.63068 0.69493 0.70172 0.72470 0.73162 0.76839 0.85286 0.89824 0.90823 0.95935 0.98200 0.99598 1.01455 1.09912 1.13110 1.18218 1.26149 1.44044 1.71988 5.11902 5.12786 5.13035 7.39527 22.25508 22.51435 22.55720 22.62452 22.64743 22.76042 41.52038 191.63823 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O C C C C C C H H H H H H -0.016019 -0.413250 -0.439085 0.369117 -0.193008 -0.319817 -0.246235 -0.189975 0.252216 0.254846 0.232612 0.231838 0.125010 0.351751 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O C C C C C C 0.108991 -0.061499 -0.439085 0.369117 0.059207 -0.064971 -0.013623 0.041863 0.00000 -7.68106144e-02 -4.74291077e-01 4.31002451e-01 1.11526195e+02 8.56691476e-01 8.70701213e+01 2.38669170e+00 -4.72506598e-01 4.09438325e+01 -7.2088 -0.0021 0.0002 0.0018 2.8040 8.7731 148.9064 221.1277 242.2823 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 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 148.9042 221.1251 242.2819 260.4149 355.2958 434.5367 468.1488 527.7395 540.4783 597.4976 657.7155 704.4791 759.0600 810.9723 848.9689 872.6669 944.2553 981.2615 1013.3650 1033.5485 1115.7287 1165.9963 1182.9929 1234.6468 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