Gaussian 09 GINC-KIMIK2073 CBGUSER 000266158 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.106 0 1 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,5.1,8.3/rA:14S3OOO1CCC3C3HHHHHH/rB:s1;s1;s1;s2;s3;s5;s6s7;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26278.inp" -scrdir="/scratch/" chk=000266158.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 16 16 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1 2 3 5 5 5 6 6 6 7 7 8 2 3 4 5 6 7 9 10 8 11 12 8 13 14 1.7075 1.7075 1.4481 1.4245 1.4245 1.5022 1.1138 1.1073 1.5022 1.1073 1.1138 1.3337 1.0934 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 2 2 2 7 7 9 3 3 3 8 8 11 5 5 8 6 6 7 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 3 4 4 5 6 7 9 10 9 10 10 8 11 12 11 12 12 8 13 13 7 14 14 100.9896 104.6323 104.6322 116.794 116.7941 112.4139 101.5931 111.1426 111.3487 111.5208 108.3504 112.4139 111.1427 101.593 111.5208 111.3486 108.3505 125.5233 114.0932 120.3798 125.5233 114.0932 120.3798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 2 4 1 1 1 1 1 1 2 2 9 9 10 10 3 3 11 11 12 12 5 5 13 13 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 2 2 3 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 9 10 8 11 12 8 13 8 13 8 13 7 14 7 14 7 14 6 14 6 14 70.2587 178.7196 -70.2588 -178.7198 -82.7705 158.1117 43.0298 82.7706 -43.0298 -158.1118 59.8809 -119.4093 173.1226 -6.1676 -65.7139 114.9959 -59.8807 119.4096 65.7142 -114.9956 -173.1222 6.168 -0.0001 -179.2491 179.2488 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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= 2012 LenP2D= 7261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.70D-03 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 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00368 0.01409 0.01698 0.01706 0.02270 0.02630 0.05912 0.06598 0.07326 0.07530 0.07860 0.11151 0.12031 0.12042 0.12933 0.14516 0.15168 0.15988 0.16224 0.18263 0.19047 0.21721 0.25575 0.31196 0.32203 0.32240 0.32556 0.32892 0.33037 0.34422 0.34475 0.34587 0.39943 0.40901 0.58354 0.61213 RFO step: Lambda=-2.59602264D-08. 1 2 3 0.00166658 0.00000143 0.00000000 0.00000139 0.00000096 0.00000096 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 A21 A22 A23 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 3.57502 3.57502 3.00999 2.81727 2.81727 2.86696 2.08401 2.10274 2.86696 2.10274 2.08401 2.57151 2.07392 2.07392 1.77846 1.78981 1.78981 1.97061 1.97061 1.97904 1.79993 1.92080 1.93917 1.93762 1.88055 1.97904 1.92080 1.79993 1.93762 1.93917 1.88055 2.17369 2.03612 2.07246 2.17369 2.03612 2.07246 1.11713 2.96586 -1.11713 -2.96586 -1.48003 2.70442 0.70200 1.48003 -0.70200 -2.70442 1.20126 -1.89364 -3.06417 0.12412 -0.97169 2.21659 -1.20126 1.89364 0.97169 -2.21659 3.06417 -0.12412 0.00000 -3.09400 3.09400 0.00000 -0.00004 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00014 0.00014 0.00006 0.00014 0.00014 -0.00007 -0.00001 -0.00001 -0.00007 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00042 0.00001 0.00001 -0.00005 -0.00005 -0.00038 0.00003 -0.00001 0.00019 0.00011 0.00008 -0.00038 -0.00001 0.00003 0.00011 0.00019 0.00008 -0.00059 0.00030 0.00027 -0.00059 0.00030 0.00027 -0.00152 -0.00138 0.00152 0.00138 -0.00057 -0.00062 -0.00072 0.00057 0.00072 0.00062 0.00180 0.00220 0.00172 0.00212 0.00202 0.00242 -0.00180 -0.00220 -0.00202 -0.00242 -0.00172 -0.00212 0.00000 0.00041 -0.00041 0.00000 -0.00011 -0.00011 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 -0.00006 -0.00006 -0.00001 0.00007 0.00000 -0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00007 -0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00004 0.00007 -0.00004 -0.00007 0.00003 0.00000 -0.00004 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00008 0.00008 0.00004 0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00006 0.00014 0.00014 -0.00006 -0.00001 -0.00001 -0.00006 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00051 0.00002 0.00002 -0.00011 -0.00011 -0.00040 0.00010 -0.00001 0.00018 0.00007 0.00008 -0.00040 -0.00001 0.00010 0.00007 0.00018 0.00008 -0.00058 0.00028 0.00029 -0.00058 0.00028 0.00029 -0.00148 -0.00131 0.00148 0.00131 -0.00054 -0.00062 -0.00076 0.00054 0.00076 0.00062 0.00180 0.00220 0.00180 0.00220 0.00206 0.00247 -0.00180 -0.00220 -0.00206 -0.00247 -0.00180 -0.00220 0.00000 0.00041 -0.00041 0.00000 3.57505 3.57505 3.01006 2.81741 2.81741 2.86690 2.08400 2.10274 2.86690 2.10274 2.08400 2.57149 2.07389 2.07389 1.77896 1.78982 1.78982 1.97051 1.97051 1.97864 1.80003 1.92079 1.93935 1.93768 1.88064 1.97864 1.92079 1.80003 1.93768 1.93935 1.88064 2.17310 2.03640 2.07275 2.17310 2.03640 2.07275 1.11565 2.96455 -1.11565 -2.96454 -1.48057 2.70380 0.70124 1.48057 -0.70124 -2.70380 1.20306 -1.89144 -3.06237 0.12631 -0.96963 2.21906 -1.20306 1.89144 0.96963 -2.21906 3.06237 -0.12631 0.00000 -3.09359 3.09359 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000011 0.004804 0.001667 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.149667e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 3 5 5 5 6 6 6 7 7 8 2 3 4 5 6 7 9 10 8 11 12 8 13 14 1.8918 1.8918 1.5928 1.4908 1.4908 1.5171 1.1028 1.1127 1.5171 1.1127 1.1028 1.3608 1.0975 1.0975 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 1 1 2 2 2 7 7 9 3 3 3 8 8 11 5 5 8 6 6 7 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 3 4 4 5 6 7 9 10 9 10 10 8 11 12 11 12 12 8 13 13 7 14 14 101.898 102.5484 102.5483 112.9077 112.9077 113.3906 103.1284 110.0538 111.1063 111.0172 107.7479 113.3906 110.0538 103.1284 111.0172 111.1063 107.7479 124.543 116.6611 118.7434 124.543 116.6611 118.7434 -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 3 4 2 4 1 1 1 1 1 1 2 2 9 9 10 10 3 3 11 11 12 12 5 5 13 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 2 2 3 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 6 6 7 9 10 8 11 12 8 13 8 13 8 13 7 14 7 14 7 14 6 14 6 64.0069 169.931 -64.0069 -169.931 -84.7994 154.9519 40.2215 84.7994 -40.2216 -154.952 68.8272 -108.4976 -175.5639 7.1114 -55.6737 127.0015 -68.8272 108.4976 55.6737 -127.0015 175.5638 -7.1114 0.0 -177.2732 177.2732 -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 0 128.106 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,5.1,8.3/rA:14S3OOO1CCC3C3HHHHHH/rB:s1;s1;s1;s2;s3;s5;s6s7;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;; 0.000000 1.707502 0.000000 1.707502 2.634904 0.000000 1.448054 2.502326 2.502323 0.000000 2.671668 1.424530 3.184829 3.809986 0.000000 2.671669 3.184832 1.424529 3.809985 3.079377 0.000000 3.372751 2.432672 3.071159 4.516107 1.502228 2.522621 0.000000 3.372752 3.071162 2.432671 4.516107 2.522621 1.502229 1.333687 0.000000 3.527991 1.976733 4.204760 4.457188 1.113777 4.163687 2.171494 3.418555 0.000000 2.795575 2.095987 3.454513 4.102236 1.107261 3.168362 2.168660 2.918870 1.800846 0.000000 2.795578 3.454518 2.095988 4.102237 3.168365 1.107261 2.918872 2.168661 4.266318 2.861780 0.000000 3.527992 4.204762 1.976732 4.457185 4.163686 1.113778 3.418554 2.171493 5.226961 4.266316 1.800847 0.000000 4.380677 3.198485 4.081478 5.426303 2.189355 3.507962 1.093407 2.109320 2.356914 2.910530 3.931012 4.278650 0.000000 4.380679 4.081482 3.198485 5.426305 3.507962 2.189355 2.109320 1.093407 4.278652 3.931010 2.910529 2.356913 2.439623 0.000000 3.1070914 1.6537054 1.1727872 -9.97520 -9.92531 -9.92467 -7.86704 -5.88706 -5.88601 -5.87786 -1.06790 -0.97232 -0.96541 -0.75809 -0.67784 -0.66902 -0.57216 -0.53460 -0.48736 -0.48012 -0.46176 -0.43608 -0.41677 -0.39943 -0.35710 -0.35621 -0.34833 -0.32450 -0.27995 -0.27523 -0.25272 -0.24646 -0.23235 -0.07325 -0.03754 -0.02564 0.02761 0.06397 0.10056 0.10318 0.11913 0.12074 0.12370 0.14397 0.20067 0.20616 0.23427 0.25450 0.27695 0.28348 0.30574 0.31291 0.32134 0.34767 0.37394 0.39220 0.40470 0.41170 0.44437 0.48953 0.50392 0.52936 0.54604 0.58975 0.59263 0.64218 0.64737 0.65736 0.73943 0.79012 0.81327 0.82462 0.90960 0.91493 0.92552 0.98563 1.01086 1.04722 1.07457 1.08940 1.16366 1.21532 1.31848 1.41957 1.60539 1.67686 4.97590 5.05840 5.13489 7.20638 22.32429 22.53491 22.54066 22.68574 41.43485 41.46757 41.53576 191.43068 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|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 -88.26642 -18.79499 -18.79499 -18.77292 -9.97521 -9.97520 -9.92531 -9.92467 -7.86704 -5.88706 -5.88601 -5.87786 -1.06790 -0.97232 -0.96541 -0.75809 -0.67784 -0.66902 -0.57216 -0.53460 -0.48736 -0.48012 -0.46176 -0.43608 -0.41677 -0.39943 -0.35710 -0.35621 -0.34833 -0.32450 -0.27995 -0.27523 -0.25272 -0.24646 -0.23235 -0.07325 -0.03754 -0.02564 0.02761 0.06397 0.10056 0.10318 0.11913 0.12074 0.12370 0.14397 0.20067 0.20616 0.23427 0.25450 0.27695 0.28348 0.30574 0.31291 0.32134 0.34767 0.37394 0.39220 0.40470 0.41170 0.44437 0.48953 0.50392 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0.18501 -1.79597 -0.62403 0.06571 -0.52270 0.66623 -0.43694 -1.12885 0.86753 -0.27194 0.77716 0.38500 -1.62693 0.97861 0.53247 1.04590 1.50334 -3.42677 0.82090 0.17642 0.01966 -0.10806 -0.02374 -0.09039 0.13574 -0.13386 0.04202 0.01695 -0.00582 0.05442 0.02764 0.01083 0.02705 0.00000 -0.00004 -0.00003 0.00003 -0.00016 -0.00029 -0.00051 -0.00002 -0.00003 0.00002 0.00007 -0.00006 0.00118 -0.00423 0.00252 0.06206 -0.04720 0.04935 -0.04095 0.10439 -0.08409 -0.11680 0.00881 -0.04926 0.01913 0.09186 -0.08101 -0.18451 0.06833 -0.00439 0.01472 -0.00341 0.01333 -0.07281 0.01065 0.01206 -0.01749 0.00265 0.00035 0.08866 -0.00026 -0.05668 -0.04343 -0.03174 -0.01721 0.07508 -0.04475 -0.01593 0.00039 0.01819 -0.08181 -0.10940 0.03097 0.02263 -0.04397 -0.00250 0.05543 0.18239 0.03171 -0.02678 -0.06319 0.09734 0.02225 0.04246 0.07792 -0.11836 0.05779 0.09141 0.06340 -0.05402 0.00589 -0.02647 -0.02026 -0.14298 -0.10529 -0.01960 -0.08839 -0.44374 0.17111 0.62519 -0.27376 0.15171 0.42854 -0.63580 -1.02315 -0.10182 0.13176 0.01467 0.00838 -0.01089 0.00023 0.00105 0.03100 0.00815 -0.00281 0.00123 -0.00310 -0.00205 -0.00034 0.00017 -0.00012 -0.00016 0.00034 -0.00056 0.00077 0.00128 0.00258 -0.00024 -0.00166 0.00053 -0.00019 0.00138 0.00385 0.00497 -0.00270 -0.00593 0.00289 0.01181 -0.02630 0.02642 -0.03766 -0.07553 0.02919 -0.00739 0.04666 0.04389 -0.06908 -0.12331 0.06337 -0.02434 0.01083 -0.03900 0.00158 -0.08806 0.00867 0.00636 -0.00555 -0.02408 0.02896 0.65829 0.08339 -0.06435 -0.42221 0.02220 -0.72998 0.77912 -0.75104 -0.46924 0.12035 -0.16956 0.12157 -1.72823 -0.43119 -0.06577 -0.96467 -0.29195 1.64339 1.76734 -0.05361 0.48823 0.33774 0.57688 1.59869 -0.29319 1.98809 -0.43867 1.54277 0.18498 1.79603 -0.62391 0.06571 0.52269 0.66624 0.43695 1.12884 0.86754 0.27193 0.77715 -0.38503 -1.62693 0.97863 -0.53244 -1.04588 1.50336 3.42676 0.82090 -0.17641 0.01966 -0.10806 0.02374 -0.09039 0.13574 -0.13386 -0.04202 0.01695 0.00582 0.05442 -0.02764 0.01083 0.02705 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 0.74128 1.22698 0.98147 1.00285 1.20070 0.68508 1.79441 1.79124 1.80470 0.21018 0.21091 0.20818 0.65576 0.62117 0.80064 0.19047 0.31226 0.47043 1.13248 0.85921 0.95036 0.93376 1.04760 1.13313 1.22633 0.28554 0.39953 0.46446 1.13248 0.85921 0.95036 0.93376 1.04760 1.13314 1.22632 0.28554 0.39953 0.46446 1.13261 0.85896 0.97366 1.00895 1.03410 1.17550 1.17234 0.32811 0.45950 0.41668 1.17433 0.81423 0.74639 0.62565 0.74794 0.95503 0.92257 0.03638 0.20581 0.17087 1.17433 0.81423 0.74639 0.62565 0.74794 0.95503 0.92257 0.03638 0.20581 0.17088 1.17443 0.81418 0.76021 0.45720 0.88217 0.93121 0.79115 0.11203 0.01491 0.19362 1.17443 0.81418 0.76021 0.45720 0.88217 0.93121 0.79115 0.11203 0.01490 0.19363 0.50802 0.24567 0.51141 0.27095 0.51141 0.27095 0.50802 0.24567 0.51580 0.25088 0.51580 0.25088 -4.7776 0.0001 -3.3690 5.8460 -59.3232 -50.3980 -54.2563 0.0001 -5.4306 0.0001 -4.6640 4.2612 0.4028 0.0001 -5.4306 0.0001 -49.1054 -0.0007 2.2010 -19.1830 -0.0003 -1.6508 -6.5102 -0.0004 -1.8270 -0.0004 -829.4429 -388.5565 -104.9225 0.0002 -47.6337 -0.0001 -0.0033 -1.9767 -0.0043 -183.9401 -148.7445 -88.6106 -0.0011 -6.6551 -0.0005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.106 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,5.1,8.3/rA:14S3OOO1CCC3C3HHHHHH/rB:s1;s1;s1;s2;s3;s5;s6s7;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;; 0.000000 1.891817 0.000000 1.891817 2.938316 0.000000 1.592821 2.724963 2.724962 0.000000 2.827938 1.490837 3.358033 4.055831 0.000000 2.827937 3.358033 1.490837 4.055831 3.081286 0.000000 3.541456 2.513985 3.212249 4.708646 1.517129 2.548461 0.000000 3.541456 3.212248 2.513985 4.708646 2.548461 1.517129 1.360787 0.000000 3.704088 2.045887 4.419043 4.759692 1.102811 4.159927 2.173209 3.439204 0.000000 2.855416 2.144395 3.485221 4.312083 1.112725 3.025520 2.179619 2.871673 1.789545 0.000000 2.855417 3.485221 2.144394 4.312083 3.025520 1.112725 2.871673 2.179619 4.076278 2.568933 0.000000 3.704088 4.419043 2.045887 4.759692 4.159927 1.102811 3.439204 2.173209 5.221455 4.076278 1.789545 0.000000 4.528591 3.233148 4.189645 5.559087 2.236143 3.527842 1.097470 2.119556 2.410400 3.011423 3.908453 4.292630 0.000000 4.528590 4.189644 3.233148 5.559087 3.527842 2.236143 2.119556 1.097470 4.292630 3.908453 3.011423 2.410400 2.416308 0.000000 2.7824878 1.4835047 1.0677831 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= 2000 LenP2D= 7119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.73D-03 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= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -778.699244205289 -778.404055928426 0.295188276863 -778.623977439324 -0.219921510898 -778.414592469349 0.209384969975 -779.032087741812 -0.617495272463 -779.033028725798 -0.000940983987 -779.033484567299 -0.000455841501 -779.033499882040 -0.000015314741 -779.033502609671 -0.000002727631 -779.033406975873 0.000095633799 -779.033406946103 0.000000029770 -779.033406973633 -0.000000027530 -779.033407136975 -0.000000163343 -779.033407150458 -0.000000013483 -779.033407150801 -0.000000000343 -779.033407150812 -0.000000000011 -779.033407150803 0.000000000010 -779.033407150807 -0.000000000005 -779.033407151 18 7.774984594782e+02 -2.814347592172e+03 7.702660308863e+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. -1.87966046e+00 3.00673428e-05 -1.32547458e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 8 8 6 6 6 6 1 1 1 1 1 1 -0.064345463 0.000003529 -0.141698964 0.002267685 -0.038945491 0.034601271 0.002267573 0.038943519 0.034603110 0.133750222 -0.000002052 0.095765674 -0.016518226 -0.020792309 -0.004100689 -0.016518584 0.020792500 -0.004099245 -0.011313278 -0.025341673 -0.000328177 -0.011313733 0.025341703 -0.000326923 -0.004722855 0.006829365 -0.005218808 -0.000692847 0.000103422 -0.004446510 -0.000692802 -0.000103112 -0.004446494 -0.004722785 -0.006829143 -0.005219396 -0.003722588 0.002180999 0.002457614 -0.003722320 -0.002181256 0.002457536 0.141698964 0.037791460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -779.078719797148 -779.078739560676 -0.000019763528 -779.078700985629 0.000038575047 -779.078741343759 -0.000040358130 -779.078743564120 -0.000002220361 -779.078743586010 -0.000000021890 -779.078743592052 -0.000000006042 -779.078743592089 -0.000000000036 -779.078743592088 0.000000000000 -779.078743592073 0.000000000015 -779.078743592 10 7.762814020020e+02 -2.762305948483e+03 7.453566331976e+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 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 -88.257383 -18.800673 -18.800672 -18.796886 -9.973828 -9.973810 -9.929626 -9.929135 -7.850416 -5.870455 -5.869783 -5.864311 -0.981803 -0.918426 -0.917605 -0.744846 -0.662518 -0.654355 -0.586174 -0.507887 -0.475008 -0.465599 -0.430186 -0.426325 -0.404236 -0.392691 -0.356323 -0.350030 -0.344573 -0.320790 -0.268892 -0.261765 -0.248824 -0.241320 -0.240779 -0.110710 -0.108751 -0.058864 -0.029058 0.057045 0.085171 0.096714 0.104229 0.118184 0.124023 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 0.74139 1.22682 0.98377 1.00170 1.21211 0.72723 1.79239 1.79092 1.80070 0.21074 0.21150 0.20905 0.62435 0.59885 0.73947 0.29972 0.40777 0.47965 1.13275 0.85899 0.97305 0.95249 1.00531 1.07623 1.20767 0.30101 0.41769 0.46797 1.13275 0.85899 0.97305 0.95249 1.00531 1.07625 1.20766 0.30101 0.41769 0.46797 1.13289 0.85882 0.99048 1.01918 0.99646 1.16303 1.09334 0.36912 0.47419 0.40947 1.17440 0.81422 0.74570 0.64905 0.73850 0.95798 0.89901 0.04602 0.21696 0.15289 1.17440 0.81422 0.74570 0.64905 0.73850 0.95798 0.89902 0.04602 0.21695 0.15289 1.17448 0.81421 0.76216 0.47200 0.86008 0.92122 0.79480 0.11663 0.01455 0.18648 1.17448 0.81421 0.76216 0.47200 0.86008 0.92122 0.79481 0.11663 0.01454 0.18648 0.51121 0.24176 0.50949 0.28140 0.50949 0.28140 0.51121 0.24176 0.51401 0.25507 0.51401 0.25507 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O O C C C C H H H H H H 0.941861 -0.393162 -0.393162 -0.506974 -0.394732 -0.394732 -0.116615 -0.116615 0.247031 0.209118 0.209118 0.247031 0.230916 0.230916 0.00000 -1.79590580e+00 3.31072524e-05 -1.44895349e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5647 0.0001 -3.6829 5.8652 -57.9421 -52.1143 -54.0468 0.0001 -6.3285 0.0000 -3.2410 2.5868 0.6543 0.0001 -6.3285 0.0000 -52.3196 -0.0007 -1.1426 -23.7253 -0.0002 -3.6844 -10.2992 -0.0005 -3.6952 -0.0004 -903.8629 -420.7729 -119.3887 0.0006 -65.3491 -0.0003 -0.0037 -11.8354 -0.0045 -199.5636 -163.0991 -95.7535 -0.0011 -7.3288 -0.0003 0 -779.0787436 5.228E-9 1.61E-5 -2.4096411,1.9231966,0.4864446,0.000094,-4.7050703,0.0000128 C01 [X(C4H6O3S1)] -1.7959058 0.0000331 -1.4489535 @ -0.000077478 0.000000007 -0.000014532 0.000024098 0.000008895 0.000001303 0.000024103 -0.000008902 0.000001296 0.000029515 0.000000001 0.000021093 0.000000598 0.000017215 -0.000019929 0.000000591 -0.000017213 -0.000019933 0.000000776 0.000004940 0.000011459 0.000000777 -0.000004941 0.000011460 -0.000004133 0.000001663 -0.000001356 0.000001102 0.000008559 -0.000002452 0.000001104 -0.000008563 -0.000002457 -0.000004133 -0.000001662 -0.000001360 0.000001541 0.000001774 0.000007705 0.000001539 -0.000001773 0.000007703 128.106 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,5.1,8.3/rA:14S3OOO1CCC3C3HHHHHH/rB:s1;s1;s1;s2;s3;s5;s6s7;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000266158 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H6O3S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.106 0 1 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,5.1,8.3/rA:14S3OOO1CCC3C3HHHHHH/rB:s1;s1;s1;s2;s3;s5;s6s7;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23514.inp" -scrdir="/scratch/" chk=000266158-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 000266158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 16 16 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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| 0.000031 0.000012 0.004778 0.002085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.671912e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 461.5891855647 100 228 100 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.106 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,5.1,8.3/rA:14S3OOO1CCC3C3HHHHHH/rB:s1;s1;s1;s2;s3;s5;s6s7;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;; 0.000000 1.891818 0.000000 1.891817 2.938316 0.000000 1.592820 2.724963 2.724963 0.000000 2.827937 1.490836 3.358033 4.055830 0.000000 2.827937 3.358033 1.490836 4.055831 3.081286 0.000000 3.541456 2.513985 3.212249 4.708646 1.517129 2.548461 0.000000 3.541455 3.212247 2.513985 4.708645 2.548460 1.517129 1.360786 0.000000 3.704089 2.045888 4.419044 4.759693 1.102812 4.159927 2.173210 3.439204 0.000000 2.855417 2.144394 3.485221 4.312083 1.112724 3.025521 2.179619 2.871673 1.789546 0.000000 2.855417 3.485220 2.144394 4.312083 3.025520 1.112725 2.871673 2.179619 4.076278 2.568933 0.000000 3.704088 4.419043 2.045887 4.759693 4.159926 1.102811 3.439204 2.173209 5.221456 4.076278 1.789546 0.000000 4.528591 3.233147 4.189645 5.559087 2.236143 3.527843 1.097470 2.119556 2.410400 3.011423 3.908453 4.292630 0.000000 4.528590 4.189643 3.233148 5.559087 3.527842 2.236143 2.119556 1.097470 4.292630 3.908453 3.011424 2.410400 2.416308 0.000000 C4H6O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.106 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,5.1,8.3/rA:14S3OOO1CCC3C3HHHHHH/rB:s1;s1;s1;s2;s3;s5;s6s7;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;; 2.7824880 1.4835048 1.0677832 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= 2000 LenP2D= 7119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.73D-03 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 -778.674808111994 -778.060937459391 0.613870652604 -777.893203705081 0.167733754310 -778.189666225576 -0.296462520495 -779.001395607315 -0.811729381738 -779.070978236473 -0.069582629158 -779.074273396377 -0.003295159904 -779.078451516093 -0.004178119716 -779.078587140211 -0.000135624118 -779.078616606814 -0.000029466604 -779.078617776576 -0.000001169761 -779.078743634059 -0.000125857484 -779.078741733345 0.000001900715 -779.078743937153 -0.000002203808 -779.078743936200 0.000000000953 -779.078743936939 -0.000000000739 -779.078743939443 -0.000000002504 -779.078743939920 -0.000000000476 -779.078743939944 -0.000000000025 -779.078743939953 -0.000000000008 -779.078743940 20 7.762813591105e+02 -2.762305941318e+03 7.453566527027e+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=13712412. 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= 5.06D-15 2.22D-09 XBig12= 2.74D+02 8.46D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.06D-15 2.22D-09 XBig12= 4.08D+02 5.57D+00. 42 vectors produced by pass 2 Test12= 5.06D-15 2.22D-09 XBig12= 1.79D+00 3.49D-01. 42 vectors produced by pass 3 Test12= 5.06D-15 2.22D-09 XBig12= 1.34D-03 1.31D-02. 31 vectors produced by pass 4 Test12= 5.06D-15 2.22D-09 XBig12= 5.28D-07 1.05D-04. 5 vectors produced by pass 5 Test12= 5.06D-15 2.22D-09 XBig12= 2.79D-11 7.79D-07. 3 vectors produced by pass 6 Test12= 5.06D-15 2.22D-09 XBig12= 9.01D-15 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 207 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.834 0.000 82.538 2.408 0.000 46.704 223.111 0.000 218.028 23.796 0.000 85.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT248S Sun Mar 4 09:14:24 2018 -88.25738 -18.80067 -18.80067 -18.79689 -9.97383 -9.97381 -9.92963 -9.92914 -7.85042 -5.87045 -5.86978 -5.86431 -0.98180 -0.91842 -0.91760 -0.74485 -0.66252 -0.65435 -0.58617 -0.50789 -0.47501 -0.46560 -0.43019 -0.42632 -0.40424 -0.39269 -0.35632 -0.35003 -0.34457 -0.32079 -0.26889 -0.26176 -0.24882 -0.24132 -0.24078 -0.11071 -0.10875 -0.05886 -0.02906 0.05704 0.08517 0.09672 0.10423 0.11818 0.12402 0.13800 0.18756 0.19962 0.24102 0.25542 0.27861 0.27985 0.30312 0.30493 0.32018 0.33372 0.37242 0.37697 0.40237 0.41551 0.41799 0.48973 0.50008 0.51951 0.53509 0.57208 0.58222 0.63979 0.65294 0.65881 0.73447 0.76560 0.79639 0.82369 0.87813 0.91514 0.94362 0.97109 0.98944 1.03536 1.06125 1.08887 1.16030 1.19274 1.30516 1.35151 1.58533 1.62999 4.98759 5.05392 5.08494 7.18880 22.32031 22.53416 22.53746 22.66703 41.37172 41.43543 41.48346 191.39479 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O O C C C C H H H H H H 0.941873 -0.393153 -0.393153 -0.506981 -0.394770 -0.394769 -0.116619 -0.116619 0.247041 0.209128 0.209128 0.247041 0.230926 0.230926 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O O O C C C C 0.941873 -0.393153 -0.393153 -0.506981 0.061400 0.061400 0.114307 0.114307 0.00000 1.85414709e+00 9.30014528e-07 1.37369916e+00 9.28343126e+01 -1.14274498e-05 8.25378089e+01 2.40831639e+00 -5.08937262e-06 4.67041883e+01 -0.0022 0.0013 0.0019 8.7171 14.8663 23.6240 85.5258 168.9631 209.9986 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 85.5175 168.9595 209.9927 210.2523 233.9611 258.1245 322.7872 449.7569 470.9088 478.8434 516.0608 668.5384 716.8268 850.7936 858.3447 923.0676 964.9077 966.6871 975.9880 989.1520 1084.6474 1212.1974 1223.8301 1245.4051 1322.2352 1330.0999 1379.3216 1439.0895 1450.5435 1662.8836 2941.8814 2944.8388 3070.2685 3071.5417 3113.5955 3144.1238 4.9457 3.6184 8.2237 2.5759 8.7929 5.4200 8.0681 2.6324 2.7195 9.7916 9.2967 3.2100 1.9553 3.0317 6.2763 4.0688 1.4316 2.4702 6.0694 2.1010 2.4625 1.0812 1.0812 1.0942 1.1836 1.2238 1.4291 1.1049 1.0888 6.9490 1.0678 1.0682 1.0932 1.0938 1.0861 1.0996 0.0213 0.0609 0.2137 0.0671 0.2836 0.2128 0.4953 0.3137 0.3553 1.3228 1.4588 0.8453 0.5920 1.2930 2.7244 2.0426 0.7853 1.3601 3.4063 1.2111 1.7069 0.9360 0.9541 1.0000 1.2192 1.2757 1.6020 1.3482 1.3498 11.3212 5.4450 5.4579 6.0714 6.0797 6.2033 6.4048 1.1419 0.8910 3.9237 0.5812 3.8731 0.3063 9.3156 9.5146 12.4338 78.1347 67.8010 3.1228 25.5300 53.6458 4.7546 146.3606 7.0519 13.5704 26.7424 0.0052 0.4863 0.5419 2.7482 0.2481 4.8162 5.2268 7.5961 2.2217 25.8121 0.6539 81.1718 13.2541 14.3205 0.2758 5.4845 32.4183 16 8 8 8 6 6 6 6 1 1 1 1 1 1 0.06 0.00 0.00 0.00 0.06 -0.21 0.00 -0.06 -0.21 -0.14 0.00 0.26 -0.06 -0.07 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