Gaussian 09 GINC-KIMIK2022 CBGUSER 000151433 EM64L-G09RevD.01 2-Sep-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 194.1441999999999 0 1 AuxInfo=1/0/N:11,8,9,7,10,12,13,6,2,3,4,5,1/CRV:6.3,7.3,10.1,12.1/rA:26SOO1OO1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s6s9;s7;s2s3s7;s4s5s10;s7;s8;s8;s9;s9;s10;s11;s11;s11;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23465.inp" -scrdir="/scratch/" chk=000151433.chk nprocshared=4 mem=7GB #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 000151433 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 32 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 8 9 12 25 12 13 26 13 10 23 24 8 11 12 14 15 16 10 17 18 13 19 20 21 22 1.8211 1.8065 1.3586 0.981 1.2242 1.357 0.9809 1.2256 1.4642 1.0196 1.0195 1.5345 1.528 1.5218 1.0978 1.0957 1.0954 1.5299 1.0959 1.0964 1.5172 1.097 1.0958 1.0948 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 8 12 13 10 10 23 8 8 8 11 11 12 1 1 1 7 7 15 1 1 1 10 10 17 6 6 6 9 9 13 7 7 7 20 20 21 2 2 3 4 4 5 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 9 25 26 23 24 24 11 12 14 12 14 14 7 15 16 15 16 16 10 17 18 17 18 18 9 13 19 13 19 19 20 21 22 21 22 22 3 7 7 5 10 10 98.1784 111.8683 111.9047 109.5686 109.5939 106.1169 110.2236 112.087 108.85 108.2217 109.104 108.2951 111.9388 108.2406 108.4015 110.5005 109.4855 108.1737 111.9603 108.5673 108.1556 109.9642 110.0984 107.9875 110.0116 107.5319 108.2391 112.2573 109.6948 109.0016 111.311 110.9017 110.8973 108.231 107.4207 107.9313 122.8306 112.1694 124.988 122.8134 113.7994 123.3661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 9 9 9 8 8 8 25 25 26 26 23 23 23 24 24 24 11 11 11 12 12 12 14 14 14 8 8 8 12 12 12 14 14 14 8 8 11 11 14 14 1 1 1 17 17 17 18 18 18 6 6 9 9 19 19 1 1 1 1 1 1 2 2 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 9 9 9 12 12 13 13 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 7 15 16 10 17 18 3 7 5 10 9 13 19 9 13 19 1 15 16 1 15 16 1 15 16 20 21 22 20 21 22 20 21 22 2 3 2 3 2 3 6 13 19 6 13 19 6 13 19 4 5 4 5 4 5 176.9496 -61.0261 56.0865 -177.1237 61.2887 -55.6467 -0.4273 -179.2243 0.5952 178.9736 173.734 -63.7322 53.8889 57.6775 -179.7887 -62.1676 -178.1505 61.1283 -57.9179 61.244 -59.4771 -178.5233 -58.5253 -179.2465 61.7073 -61.3948 59.1655 179.0716 61.5035 -177.9362 -58.0301 179.134 -60.3056 59.6005 -151.3882 29.8456 86.8529 -91.9133 -31.295 149.9388 178.9575 59.2577 -62.0854 -60.2617 -179.9615 58.6955 58.6057 -61.0941 177.5628 117.8045 -63.8273 -121.06 57.3082 0.6796 179.0478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 156 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5261 LenP2D= 17054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.60D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00123 0.00360 0.00491 0.00556 0.00628 0.00806 0.01789 0.02228 0.02247 0.02406 0.03860 0.04217 0.04497 0.04787 0.04882 0.05025 0.05517 0.05582 0.05704 0.05719 0.05833 0.06114 0.06325 0.07055 0.11411 0.11925 0.14100 0.14209 0.15048 0.15879 0.15935 0.15992 0.16082 0.16127 0.16264 0.17221 0.18016 0.18111 0.19004 0.20790 0.21429 0.22694 0.24329 0.25023 0.25207 0.26107 0.26666 0.29179 0.30123 0.30225 0.31857 0.33033 0.33887 0.33928 0.34131 0.34188 0.34232 0.34258 0.34303 0.34466 0.34904 0.39129 0.43402 0.44273 0.44526 0.48781 0.51210 0.51580 0.53085 0.92734 0.93465 RFO step: Lambda=-7.22861622D-09. 1 2 0.00033855 0.00000008 0.00000009 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.58951 3.58293 2.65199 1.88202 2.36476 2.65520 1.88123 2.35624 2.79754 1.93560 1.93470 2.90756 2.94638 2.87770 2.08843 2.08019 2.08424 2.91070 2.08620 2.07910 2.89406 2.11127 2.08770 2.08716 2.08521 1.78687 1.90440 1.90995 1.98869 1.98473 1.97847 1.93484 1.94468 1.92070 1.89779 1.89254 1.87142 1.97056 1.86679 1.84415 1.96561 1.91815 1.89295 1.96286 1.84024 1.89399 1.90885 1.96013 1.89281 1.91350 1.86692 1.98536 1.95007 1.89346 1.85479 1.93455 1.91490 1.93468 1.88919 1.89758 1.89182 2.12086 1.93867 2.22277 2.12444 1.91629 2.24240 -1.82799 0.34371 2.35819 -1.83554 2.36877 0.34377 0.00090 -3.09884 0.02293 -3.10773 -3.04948 -0.93201 1.11039 0.93018 3.04765 -1.19314 -2.98683 1.17975 -0.93280 1.18021 -0.93640 -3.04895 -0.89328 -3.00988 1.16075 -1.03060 1.05486 -3.13952 1.11294 -3.08478 -0.99597 -3.14089 -1.05543 1.03338 -2.73280 0.45367 1.41277 -1.68394 -0.63011 2.55637 -2.88744 1.32914 -0.70988 -0.84911 -2.91571 1.32846 1.25319 -0.81341 -2.85243 1.05619 -2.07353 -3.13282 0.02064 -1.07055 2.08292 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00015 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00009 -0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00006 -0.00002 0.00002 -0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00004 -0.00002 0.00003 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00010 -0.00003 -0.00008 -0.00008 0.00000 0.00011 0.00006 0.00002 0.00006 0.00001 0.00003 -0.00006 -0.00006 -0.00004 -0.00003 -0.00001 0.00000 0.00003 0.00005 -0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00011 -0.00005 -0.00015 0.00022 0.00029 0.00029 -0.00004 0.00003 0.00008 -0.00018 -0.00002 0.00006 0.00003 0.00003 0.00012 0.00009 -0.00012 -0.00020 -0.00007 -0.00007 -0.00015 -0.00002 -0.00014 -0.00021 -0.00009 -0.00034 -0.00038 -0.00034 -0.00036 -0.00040 -0.00036 -0.00035 -0.00040 -0.00035 0.00018 0.00025 0.00022 0.00029 0.00024 0.00031 0.00014 0.00003 0.00012 0.00002 -0.00008 0.00001 0.00018 0.00007 0.00016 -0.00024 -0.00053 -0.00016 -0.00044 -0.00025 -0.00054 -0.00004 0.00008 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00006 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00009 0.00011 0.00011 -0.00010 -0.00010 -0.00012 0.00002 0.00004 -0.00003 0.00004 -0.00011 -0.00011 -0.00014 -0.00022 -0.00022 -0.00024 -0.00025 -0.00026 -0.00025 -0.00019 -0.00020 -0.00019 -0.00023 -0.00024 -0.00023 -0.00011 -0.00009 -0.00012 -0.00015 -0.00013 -0.00015 -0.00013 -0.00011 -0.00014 0.00025 0.00027 0.00028 0.00031 0.00027 0.00030 0.00007 0.00006 0.00009 0.00006 0.00005 0.00008 0.00010 0.00009 0.00012 -0.00011 -0.00004 -0.00011 -0.00004 -0.00011 -0.00004 -0.00011 0.00022 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00008 -0.00006 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00007 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00004 -0.00008 0.00000 0.00006 0.00007 0.00002 0.00002 0.00001 -0.00003 -0.00010 -0.00004 -0.00009 -0.00009 0.00001 0.00011 0.00009 0.00002 0.00007 0.00002 0.00003 -0.00004 -0.00009 -0.00002 -0.00004 -0.00002 0.00002 0.00003 0.00005 0.00000 0.00003 -0.00004 0.00003 0.00000 -0.00002 -0.00002 0.00006 -0.00004 0.00013 0.00019 0.00017 -0.00002 0.00007 0.00006 -0.00014 -0.00014 -0.00005 -0.00011 -0.00019 -0.00010 -0.00016 -0.00037 -0.00046 -0.00033 -0.00026 -0.00035 -0.00021 -0.00036 -0.00045 -0.00032 -0.00045 -0.00047 -0.00046 -0.00050 -0.00053 -0.00051 -0.00048 -0.00051 -0.00049 0.00042 0.00052 0.00050 0.00059 0.00052 0.00061 0.00021 0.00009 0.00021 0.00008 -0.00004 0.00009 0.00028 0.00016 0.00028 -0.00035 -0.00057 -0.00027 -0.00048 -0.00036 -0.00058 3.58940 3.58315 2.65198 1.88202 2.36477 2.65516 1.88122 2.35624 2.79753 1.93560 1.93469 2.90756 2.94646 2.87764 2.08842 2.08019 2.08425 2.91068 2.08619 2.07909 2.89404 2.11129 2.08770 2.08716 2.08520 1.78680 1.90437 1.90995 1.98871 1.98473 1.97849 1.93481 1.94469 1.92074 1.89770 1.89254 1.87148 1.97063 1.86681 1.84416 1.96562 1.91812 1.89285 1.96282 1.84015 1.89389 1.90887 1.96024 1.89290 1.91352 1.86699 1.98537 1.95010 1.89341 1.85470 1.93453 1.91486 1.93466 1.88921 1.89761 1.89187 2.12087 1.93870 2.22273 2.12447 1.91628 2.24237 -1.82801 0.34377 2.35816 -1.83541 2.36896 0.34394 0.00088 -3.09878 0.02299 -3.10787 -3.04962 -0.93206 1.11028 0.92999 3.04755 -1.19330 -2.98720 1.17929 -0.93313 1.17995 -0.93675 -3.04916 -0.89364 -3.01034 1.16043 -1.03105 1.05438 -3.13998 1.11244 -3.08531 -0.99648 -3.14137 -1.05593 1.03289 -2.73238 0.45419 1.41327 -1.68334 -0.62959 2.55697 -2.88724 1.32923 -0.70967 -0.84903 -2.91575 1.32854 1.25347 -0.81325 -2.85214 1.05583 -2.07410 -3.13309 0.02016 -1.07091 2.08234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.001407 0.000339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.127644e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 8 9 12 25 12 13 26 13 10 23 24 8 11 12 14 15 16 10 17 18 13 19 20 21 22 1.8995 1.896 1.4034 0.9959 1.2514 1.4051 0.9955 1.2469 1.4804 1.0243 1.0238 1.5386 1.5592 1.5228 1.1051 1.1008 1.1029 1.5403 1.104 1.1002 1.5315 1.1172 1.1048 1.1045 1.1034 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 8 12 13 10 10 23 8 8 8 11 11 12 1 1 1 7 7 15 1 1 1 10 10 17 6 6 6 9 9 13 7 7 7 20 20 21 2 2 3 4 4 5 1 2 4 6 6 6 7 7 7 7 7 7 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 9 9 9 8 8 8 25 25 26 26 23 23 23 24 24 24 11 11 11 12 12 12 14 14 14 8 8 8 12 12 12 14 14 14 8 8 11 11 14 14 1 1 1 17 17 17 18 18 18 6 6 9 9 19 1 1 1 1 1 1 2 2 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 8 8 8 9 9 9 12 12 13 13 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 7 15 16 10 17 18 3 7 5 10 9 13 19 9 13 19 1 15 16 1 15 16 1 15 16 20 21 22 20 21 22 20 21 22 2 3 2 3 2 3 6 13 19 6 13 19 6 13 19 4 5 4 5 4 -104.7359 19.6934 135.1144 -105.1687 135.7204 19.6966 0.0516 -177.5507 1.314 -178.0599 -174.7224 -53.4003 63.6204 53.2953 174.6174 -68.3618 -171.1329 67.5946 -53.4456 67.6209 -53.6516 -174.6918 -51.1811 -172.4536 66.5062 -59.0493 60.4389 -179.8812 63.7669 -176.7449 -57.065 -179.9596 -60.4715 59.2084 -156.5782 25.9934 80.946 -96.4824 -36.1026 146.469 -165.4384 76.1541 -40.673 -48.6505 -167.058 76.1149 71.8026 -46.6049 -163.432 60.5151 -118.8046 -179.4976 1.1828 -61.3379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.1441999999999 AuxInfo=1/0/N:11,8,9,7,10,12,13,6,2,3,4,5,1/CRV:6.3,7.3,10.1,12.1/rA:26SOO1OO1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s6s9;s7;s2s3s7;s4s5s10;s7;s8;s8;s9;s9;s10;s11;s11;s11;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.150942 0.000000 3.382483 2.268825 0.000000 3.690572 7.164411 6.684452 0.000000 3.684178 7.474434 7.064166 2.268503 0.000000 4.078610 8.198714 6.956775 3.374567 2.943725 0.000000 2.785574 2.392029 2.439429 6.319548 5.995404 6.612991 0.000000 1.821097 3.683129 2.897929 5.431853 4.927199 5.183381 1.534548 0.000000 1.806537 5.858766 4.709366 3.514644 3.027185 2.453119 4.163784 2.741529 0.000000 2.769724 6.867138 5.781754 2.409356 2.418522 1.464226 5.466084 4.162829 1.529913 0.000000 4.156434 3.130558 3.241604 7.734541 7.159772 7.661098 1.528047 2.512157 5.240911 6.670714 0.000000 3.212203 1.358559 1.224160 6.592395 6.769020 7.145808 1.521789 2.535125 4.766375 5.900440 2.470836 0.000000 3.178500 7.085447 6.460812 1.357021 1.225586 2.405038 5.809731 4.711074 2.529989 1.517186 7.096278 6.337964 0.000000 2.950123 2.467397 3.240086 6.094051 5.718167 6.825541 1.097808 2.156063 4.452024 5.611078 2.153637 2.137729 5.661771 0.000000 2.401288 4.104799 2.725390 5.955653 5.542330 5.210785 2.175592 1.095728 2.887765 4.351124 2.770121 2.788247 5.203801 3.071089 0.000000 2.403275 4.501161 3.955293 5.624266 4.664308 5.127685 2.162444 1.095402 2.842370 4.286345 2.728625 3.475301 4.710713 2.492411 1.774612 0.000000 2.392782 6.049894 4.532120 4.377898 4.044261 2.707910 4.358070 2.891261 1.095910 2.164851 5.273141 4.824595 3.474122 4.885941 2.607475 3.115134 0.000000 2.387498 6.256087 5.306071 4.000076 2.824648 2.697125 4.276500 2.830206 1.096437 2.166949 5.164723 5.184667 2.791271 4.472646 3.099727 2.496248 1.773506 0.000000 2.980814 6.792788 5.573573 2.430613 3.277344 2.086335 5.710360 4.520290 2.162227 1.096989 6.994831 5.860363 2.142203 5.922070 4.601240 4.879813 2.488435 3.071454 0.000000 4.494661 3.608780 3.107900 8.171655 7.653109 7.745874 2.180072 2.782745 5.380111 6.854513 1.095778 2.737477 7.493653 3.075682 2.590583 3.101078 5.185188 5.373991 7.113228 0.000000 4.454325 4.066971 4.223572 7.878915 6.990571 7.634798 2.174218 2.758242 5.307155 6.759445 1.094811 3.438590 7.105425 2.501994 3.119671 2.518716 5.412720 5.002916 7.242788 1.774816 0.000000 4.956253 2.888175 3.596309 8.451132 7.978200 8.651450 2.174712 3.473769 6.211328 7.588586 1.095538 2.702732 7.919494 2.497780 3.779861 3.736145 6.286088 6.169969 7.860974 1.766279 1.771257 0.000000 4.809833 8.895149 7.679033 3.288028 3.248418 1.019560 7.460196 6.080493 3.340719 2.045357 8.580224 7.901152 2.627871 7.623093 6.131267 6.075111 3.612869 3.656768 2.333890 8.684134 8.586953 9.544374 0.000000 4.333331 8.321772 6.840609 4.203592 3.891571 1.019475 6.712570 5.236483 2.634359 2.045599 7.662950 7.173758 3.303963 7.081070 5.048878 5.244480 2.453896 2.968951 2.386144 7.602430 7.680303 8.685700 1.629697 0.000000 4.730071 0.981005 2.390582 7.561836 8.111220 8.686886 3.265348 4.431944 6.425197 7.339091 3.955195 1.949586 7.608927 3.424513 4.715892 5.336894 6.544324 6.939897 7.126463 4.263802 4.952460 3.662199 9.328895 8.767847 0.000000 4.306321 7.522451 7.307087 0.980910 2.390147 4.144914 6.756661 5.990686 4.281555 3.276397 8.168467 7.085711 1.948557 6.380604 6.631890 6.105882 5.224407 4.613951 3.406675 8.707501 8.260413 8.822215 4.009043 5.045826 7.945204 0.000000 1.3921270 0.2791283 0.2686658 -13.98847 -10.03595 -10.03342 -9.95311 -9.93122 -9.92478 -9.92465 -9.90016 -7.67343 -5.69690 -5.69176 -5.68142 -1.03812 -1.03704 -0.95054 -0.94745 -0.83879 -0.77002 -0.73233 -0.67504 -0.63055 -0.61909 -0.57754 -0.53655 -0.52601 -0.47220 -0.46884 -0.44288 -0.44233 -0.42094 -0.41501 -0.40973 -0.39519 -0.39054 -0.37863 -0.37244 -0.36139 -0.35857 -0.34903 -0.32887 -0.32524 -0.31798 -0.31055 -0.28146 -0.27942 -0.27395 -0.23276 -0.23044 -0.19476 -0.18158 -0.04850 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58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74100 1.22742 0.97671 1.00911 1.06706 0.86493 1.79020 1.79582 1.81158 0.21190 0.21151 0.20882 0.59874 0.66563 0.86916 0.32680 0.50236 0.88628 1.13229 0.85944 0.95209 0.86591 1.18602 1.08635 1.20535 0.41173 0.29033 0.40804 1.13249 0.85919 0.97593 0.83543 1.11016 1.20836 1.07864 0.38816 0.42670 0.19559 1.13229 0.85943 0.95318 0.86367 1.24455 1.03629 1.19521 0.48857 0.22292 0.39758 1.13250 0.85917 0.97810 0.83352 1.02951 1.27172 1.09080 0.36049 0.42419 0.21468 1.15942 0.83094 0.84615 0.81551 0.92799 1.00617 1.12329 0.15341 0.25611 0.42680 1.17426 0.81410 0.72660 0.56721 0.86286 0.88672 0.90182 0.01745 0.08528 0.11118 1.17426 0.81418 0.71639 0.78355 0.84801 0.87741 0.95522 0.09053 0.15250 0.27765 1.17423 0.81416 0.71879 0.76798 0.84649 0.88416 0.96247 0.08491 0.15496 0.30051 1.17428 0.81412 0.73142 0.58771 0.84264 0.87248 0.91096 0.02948 0.07609 0.14766 1.17421 0.81429 0.72660 0.69434 0.89894 0.89333 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AuxInfo=1/0/N:11,8,9,7,10,12,13,6,2,3,4,5,1/CRV:6.3,7.3,10.1,12.1/rA:26SOO1OO1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s6s9;s7;s2s3s7;s4s5s10;s7;s8;s8;s9;s9;s10;s11;s11;s11;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.350991 0.000000 3.549396 2.317633 0.000000 4.659623 8.198912 6.295598 0.000000 3.493845 6.296128 4.415887 2.317586 0.000000 4.168087 7.127409 5.214248 2.803608 3.434152 0.000000 2.872338 2.413616 2.489458 6.567685 4.551301 6.264424 0.000000 1.899489 3.730109 2.927180 5.119188 3.195232 5.172853 1.538615 0.000000 1.896004 4.859116 3.262736 3.771211 2.913411 2.469108 3.900196 2.957559 0.000000 2.863392 6.357612 4.617063 2.403554 2.505284 1.480395 5.136821 3.900349 1.540275 0.000000 4.271778 3.111062 3.353463 7.369058 5.162121 7.428478 1.559158 2.550806 5.217415 6.310610 0.000000 3.348789 1.403371 1.251376 6.858129 4.901086 5.992273 1.522815 2.529389 3.732627 5.157074 2.505028 0.000000 3.452490 6.795990 4.913511 1.405070 1.246867 2.420776 5.211867 3.813367 2.542555 1.531469 6.073758 5.453209 0.000000 2.986673 2.477963 3.265416 7.198203 5.353513 6.808141 1.105150 2.180482 4.356461 5.627820 2.177638 2.130029 5.876150 0.000000 2.457563 4.136401 2.723657 4.516200 2.364365 4.690022 2.209518 1.100788 2.787119 3.548510 2.891847 2.770548 3.189026 3.111508 0.000000 2.440419 4.557750 3.989899 5.264419 3.445567 5.806092 2.176961 1.102933 3.758151 4.423435 2.737785 3.480656 4.117085 2.559764 1.788011 0.000000 2.434735 4.904279 3.534172 4.561718 3.983912 2.624631 4.430595 3.761196 1.103968 2.172346 5.859634 4.012021 3.480584 4.726453 3.737349 4.615571 0.000000 2.475944 4.392874 2.438061 4.056993 2.721841 2.849999 3.572351 2.814709 1.100213 2.206668 4.726851 3.171275 2.728626 4.253956 2.351769 3.758986 1.788295 0.000000 2.869796 6.861020 5.383628 2.630946 3.161517 2.184531 5.519339 4.224217 2.170714 1.117237 6.752796 5.731671 2.133644 5.832030 4.109187 4.560322 2.605459 3.093916 0.000000 4.633849 3.614652 3.252893 7.047894 4.751602 7.228627 2.208427 2.802946 5.240193 6.213690 1.104765 2.790972 5.788847 3.102900 2.704891 3.060368 5.975026 4.578502 6.793247 0.000000 4.516415 4.046154 4.333776 7.506054 5.373862 7.895777 2.193794 2.796708 5.709805 6.656340 1.104480 3.466328 6.302760 2.511925 3.266831 2.527360 6.427856 5.360770 6.964621 1.790064 0.000000 5.071284 2.830830 3.697985 8.400913 6.189819 8.262122 2.207533 3.513457 5.999200 7.209017 1.103444 2.735786 7.076356 2.520302 3.889867 3.763721 6.511522 5.472077 7.667232 1.794635 1.790693 0.000000 4.960202 8.104347 6.143398 2.454535 3.739299 1.024276 7.112371 5.918450 3.392832 2.114588 8.207269 6.928034 2.622304 7.675976 5.381277 6.438870 3.616023 3.764436 2.564282 7.952786 8.608274 9.090806 0.000000 4.378236 7.116773 5.356280 3.773271 4.324135 1.023797 6.541317 5.598956 2.676689 2.111621 7.820442 6.123385 3.351046 6.982935 5.243450 6.313288 2.388293 3.154774 2.589067 7.708770 8.348654 8.572649 1.711381 0.000000 4.937652 0.995924 2.386956 8.541051 6.705650 7.208129 3.280508 4.463696 5.118859 6.627449 3.938203 1.968919 7.148202 3.440223 4.712988 5.381444 5.025425 4.569135 7.216519 4.263640 4.939521 3.615238 8.202285 7.114079 0.000000 5.258974 8.622561 6.693054 0.995504 2.395070 3.690441 6.863729 5.409978 4.506601 3.278166 7.473909 7.243071 1.973819 7.562528 4.718954 5.437848 5.387795 4.637559 3.546861 7.054959 7.542424 8.531550 3.311619 4.690667 8.996287 0.000000 1.2255274 0.3387425 0.3154243 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= 157 157 157 157 157 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5349 LenP2D= 17472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.51D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1027.02038871151 -1026.92076880962 0.099619901889 -1027.24425485410 -0.323486044478 -1027.17905039163 0.065204462464 -1027.35727871849 -0.178228326862 -1027.39550731608 -0.038228597587 -1027.39599874307 -0.000491426987 -1027.39639056767 -0.000391824603 -1027.39641448578 -0.000023918112 -1027.39643645913 -0.000021973346 -1027.39643593076 0.000000528369 -1027.39643684946 -0.000000918696 -1027.39643685895 -0.000000009497 -1027.39643692654 -0.000000067583 -1027.39643692942 -0.000000002886 -1027.39643692944 -0.000000000015 -1027.39643692946 -0.000000000021 -1027.39643692945 0.000000000011 -1027.39643693 18 1.024367354493e+03 -4.272888473528e+03 1.295278020181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.85602249e-01 -6.15979747e-02 -4.34061551e-01 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 16 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004202768 -0.040956461 0.001434290 0.011642426 -0.015491827 0.024211831 -0.002094309 0.005869221 -0.041884141 -0.000933374 -0.022047815 -0.024458254 -0.008306322 0.011519102 0.035220659 -0.007555105 0.011590871 -0.002531972 -0.007189607 -0.004104959 0.001025232 0.012076895 0.010731540 0.000153206 -0.013839745 0.016205304 0.001659736 0.001586701 -0.007294743 -0.012023339 0.008362655 0.004450847 0.002645479 -0.014278586 0.014040215 0.019838338 0.014152963 0.014494876 -0.005835949 0.000224611 -0.003431628 0.003924197 0.003359487 0.003047076 -0.005302609 -0.000194107 0.003928941 0.005950287 -0.001200295 0.003813547 -0.006989102 -0.005711473 0.003212952 0.003844716 0.009527456 -0.012280025 -0.003013921 0.000167278 0.003740835 -0.005156809 -0.002253914 0.003592904 0.004484152 0.004639251 -0.002490809 0.002628727 -0.012199699 -0.002803750 0.003094224 0.004446570 0.011047114 -0.004071377 0.004065554 -0.005720468 -0.009488923 -0.002698080 -0.004662860 0.010641320 0.041884141 0.011723519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1027.42095051314 -1027.42098125413 -0.000030740990 -1027.42098125413 -0.000000000005 -1027.42098142039 -0.000000166252 -1027.42098153445 -0.000000114061 -1027.42098154768 -0.000000013236 -1027.42098154796 -0.000000000277 -1027.42098154798 -0.000000000022 -1027.42098154799 -0.000000000009 -1027.42098155 9 1.023477612322e+03 -4.299032031892e+03 1.309178587181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.068063 -18.818010 -18.810928 -18.776217 -18.768189 -13.984377 -10.043554 -10.037335 -9.955412 -9.927877 -9.919543 -9.918189 -9.899434 -7.668812 -5.692270 -5.687293 -5.677854 -1.024391 -1.016968 -0.944791 -0.936485 -0.819329 -0.749443 -0.708579 -0.660657 -0.621621 -0.607217 -0.566574 -0.526592 -0.507297 -0.466312 -0.458539 -0.440217 -0.438808 -0.419328 -0.411497 -0.405649 -0.386116 -0.375930 -0.369086 -0.358071 -0.356189 -0.349084 -0.341785 -0.333812 -0.324380 -0.312333 -0.303220 -0.284217 -0.275986 -0.258385 -0.243614 -0.232965 -0.187386 -0.185298 -0.060297 -0.053246 0.015020 0.017134 0.031232 0.038071 0.086203 0.095236 0.112337 0.118293 0.121642 0.129333 0.137736 0.143836 0.150379 0.161376 0.167005 0.175556 0.178173 0.186958 0.199032 0.203458 0.211794 0.219601 0.220633 0.253504 0.262064 0.264949 0.284489 0.306423 0.311874 0.327700 0.334063 0.347229 0.359000 0.373028 0.380546 0.391040 0.401866 0.409202 0.422872 0.440543 0.453519 0.460716 0.480767 0.486648 0.494538 0.499807 0.510926 0.552239 0.564025 0.597338 0.607032 0.627229 0.638173 0.661453 0.684295 0.691375 0.709337 0.735614 0.748749 0.788753 0.793755 0.815943 0.825689 0.843072 0.859229 0.874078 0.885080 0.907941 0.944188 0.960968 0.973418 0.978206 1.006098 1.018591 1.045160 1.078603 1.086237 1.097376 1.144315 1.146676 1.214763 1.253887 1.262163 1.291939 1.351566 1.429226 1.567254 1.601385 1.700920 1.721606 5.165341 5.185306 5.271629 7.459829 22.372740 22.382913 22.547779 22.550422 22.617055 22.639666 22.666508 31.464451 41.443482 41.454847 41.529207 41.541392 191.701625 121.096299 29.116128 29.116067 29.116816 29.116954 22.049554 15.957531 15.957624 15.958885 15.957378 15.956652 15.956943 15.956970 18.393151 17.453185 17.461102 17.473146 2.511874 2.509903 2.860409 2.857247 1.759621 1.496425 1.699654 1.762018 1.568974 1.647526 1.977169 1.749446 1.736927 1.236315 1.282932 1.422647 1.905711 1.998864 1.882804 1.646998 1.423102 1.666481 1.535160 1.516189 1.519584 1.502276 1.797667 1.504866 1.784033 1.300228 1.629222 2.400677 2.396830 1.777517 2.399380 2.403390 1.691125 1.883231 2.307021 2.289483 1.901045 2.069038 1.599838 1.568973 1.304016 1.441578 1.235356 1.403694 1.969036 1.733038 1.763670 1.507430 1.390826 1.280065 1.359058 1.439000 1.505043 1.398759 1.580839 1.446277 1.593003 1.694580 1.783824 1.344109 1.254905 1.745370 1.497474 1.582777 1.839311 1.684112 1.602563 1.915731 1.814912 1.536318 2.157130 1.823887 1.986064 1.949189 2.181639 2.255614 1.933593 2.097015 2.705019 2.771627 2.596684 2.430116 2.144774 2.426996 2.440878 2.604966 2.614143 2.253928 2.363672 2.597751 2.588538 2.402801 2.227495 2.665215 2.745186 2.628131 2.894170 2.889235 2.913909 2.733264 2.762602 2.941784 2.993332 3.003743 2.841049 2.919589 3.105484 2.840281 2.932799 3.019644 2.918172 2.768849 2.657284 2.621451 2.744088 2.840978 2.737379 2.850457 2.787182 3.035983 3.129064 3.154177 4.818203 4.806021 5.194852 5.228382 13.894870 13.847583 13.867266 29.734457 57.406452 57.404526 57.405155 57.403458 57.395714 57.380022 57.379688 80.072898 105.854992 105.854409 105.842163 105.841328 495.228420 1.023477612322D+03 PT3331.900S Sat Sep 2 18:04:18 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O N C C C C C C C H H H H H H H H H H H H H 0.234978 -0.397547 -0.210651 -0.393705 -0.194677 -0.545786 -0.147484 -0.689711 -0.708648 -0.186825 -0.706417 0.168966 0.174413 0.261785 0.272042 0.264140 0.259101 0.297828 0.248444 0.229019 0.229058 0.242491 0.270604 0.266301 0.379684 0.382597 0.00000 -13.98438 -10.04355 -10.03734 -9.95541 -9.92788 -9.91954 -9.91819 -9.89943 -7.66881 -5.69227 -5.68729 -5.67785 -1.02439 -1.01697 -0.94479 -0.93648 -0.81933 -0.74944 -0.70858 -0.66066 -0.62162 -0.60722 -0.56657 -0.52659 -0.50730 -0.46631 -0.45854 -0.44022 -0.43881 -0.41933 -0.41150 -0.40565 -0.38612 -0.37593 -0.36909 -0.35807 -0.35619 -0.34908 -0.34179 -0.33381 -0.32438 -0.31233 -0.30322 -0.28422 -0.27599 -0.25839 -0.24361 -0.23296 -0.18739 -0.18530 -0.06030 -0.05325 0.01502 0.01713 0.03123 0.03807 0.08620 0.09524 0.11234 0.11829 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60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74104 1.22736 0.97770 1.00847 1.06640 0.87365 1.80101 1.79515 1.79905 0.21071 0.21227 0.21103 0.72958 0.64697 0.70502 0.70726 0.56777 0.58215 1.13238 0.85935 0.95536 0.88963 1.13262 1.22904 1.08000 0.36915 0.46989 0.29837 1.13253 0.85916 0.97548 0.85689 1.14170 1.03555 1.20034 0.34627 0.30810 0.38745 1.13236 0.85938 0.95280 0.89326 1.09419 1.21650 1.13465 0.32704 0.45561 0.36489 1.13253 0.85916 0.97648 0.85735 1.18216 1.05011 1.14562 0.34713 0.33321 0.34771 1.15928 0.83121 0.82764 0.79144 0.98038 1.18363 0.91709 0.24769 0.50870 0.17318 1.17432 0.81409 0.72958 0.55465 0.88350 0.91037 0.83616 0.00862 0.13758 0.05142 1.17434 0.81417 0.71496 0.81216 0.85523 0.90202 0.87912 0.10746 0.22475 0.21447 1.17434 0.81416 0.71679 0.80221 0.84399 0.91474 0.87933 0.10891 0.23875 0.20808 1.17438 0.81409 0.73581 0.55800 0.87134 0.90927 0.80991 0.04333 0.13777 0.04570 1.17425 0.81432 0.72557 0.70473 0.91147 0.90747 0.88339 0.20605 0.19131 0.17622 1.17474 0.81389 0.81345 0.25041 0.76308 0.77241 0.86844 0.07137 0.14458 0.12518 1.17474 0.81391 0.81744 0.22858 0.77685 0.76946 0.85699 0.03825 0.15257 0.13488 0.50951 0.23499 0.50132 0.18766 0.51037 0.23805 0.51045 0.24116 0.50100 0.17877 0.50892 0.24640 0.50865 0.26218 0.50968 0.26542 0.50882 0.25122 0.49567 0.20316 0.50046 0.22043 0.47344 0.15158 0.47172 0.14890 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O N C C C C C C C H H H H H H H H H H H H H 0.137420 -0.415786 -0.243472 -0.430678 -0.231450 -0.620252 -0.100279 -0.698687 -0.701322 -0.099596 -0.694775 0.202447 0.236354 0.255494 0.311020 0.251574 0.248394 0.320238 0.244683 0.229171 0.224900 0.239958 0.301176 0.279114 0.374973 0.379379 0.00000 -2.51373512e-01 -1.27610498e-01 3.35648727e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6389 -0.3244 0.0853 0.7216 -68.1588 -92.0413 -74.4617 1.9472 -0.1918 3.3432 10.0618 -13.8207 3.7589 1.9472 -0.1918 3.3432 -48.1307 -57.1581 -1.9044 -6.0200 11.9881 -0.1475 -7.2266 -20.8224 13.3900 -22.5576 -3097.1708 -503.3795 -649.1133 -31.3394 -142.6548 -19.3885 -3.7148 -87.7059 -12.8573 -601.7741 -479.3461 -213.6830 16.3943 -34.1084 6.9094 0 -1027.4209815 6.878E-9 1.096E-5 7.4806782,-10.2753373,2.7946592,1.4476865,-0.1426127,2.4856077 C01 [X(C7H13N1O4S1)] -0.2513735 -0.1276105 0.0335649 @ 0.000025428 -0.000015917 0.000029446 0.000002265 -0.000003383 -0.000000493 -0.000003072 0.000006148 0.000001231 0.000014726 0.000001581 -0.000001460 0.000011511 -0.000004219 0.000004510 -0.000003021 0.000003769 0.000000059 -0.000008935 -0.000011058 -0.000013351 -0.000010925 -0.000016982 -0.000029297 -0.000030918 0.000040152 -0.000030495 0.000007363 0.000005631 0.000000055 0.000015957 0.000006682 0.000011009 0.000004329 -0.000011327 0.000008338 -0.000024602 0.000009705 -0.000001603 0.000000744 -0.000002239 -0.000001111 -0.000001500 0.000000741 0.000006529 -0.000001321 -0.000001249 0.000002529 -0.000000357 -0.000002493 0.000003103 0.000006100 -0.000001476 0.000007509 -0.000001373 0.000003057 0.000005126 0.000001861 -0.000004928 0.000000401 -0.000004385 -0.000007240 -0.000002619 -0.000001957 -0.000009033 -0.000001330 -0.000001447 0.000006514 0.000000073 0.000002451 0.000008931 0.000000554 -0.000001710 -0.000001550 0.000002488 0.000002788 0.000000186 -0.000001202 194.1441999999999 AuxInfo=1/0/N:11,8,9,7,10,12,13,6,2,3,4,5,1/CRV:6.3,7.3,10.1,12.1/rA:26SOO1OO1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s6s9;s7;s2s3s7;s4s5s10;s7;s8;s8;s9;s9;s10;s11;s11;s11;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000151433 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H13NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.1441999999999 0 1 AuxInfo=1/0/N:11,8,9,7,10,12,13,6,2,3,4,5,1/CRV:6.3,7.3,10.1,12.1/rA:26SOO1OO1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s6s9;s7;s2s3s7;s4s5s10;s7;s8;s8;s9;s9;s10;s11;s11;s11;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24627.inp" -scrdir="/scratch/" chk=000151433-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 000151433 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 32 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000276 0.000058 0.106160 0.027305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.195771e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 938.9548509052 164 376 164 55 55 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.1441999999999 AuxInfo=1/0/N:11,8,9,7,10,12,13,6,2,3,4,5,1/CRV:6.3,7.3,10.1,12.1/rA:26SOO1OO1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s6s9;s7;s2s3s7;s4s5s10;s7;s8;s8;s9;s9;s10;s11;s11;s11;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.350991 0.000000 3.549396 2.317633 0.000000 4.659624 8.198912 6.295598 0.000000 3.493845 6.296128 4.415887 2.317586 0.000000 4.168086 7.127409 5.214247 2.803608 3.434151 0.000000 2.872337 2.413616 2.489458 6.567685 4.551301 6.264423 0.000000 1.899488 3.730109 2.927180 5.119188 3.195231 5.172852 1.538614 0.000000 1.896004 4.859116 3.262736 3.771211 2.913411 2.469107 3.900196 2.957558 0.000000 2.863393 6.357612 4.617063 2.403555 2.505284 1.480394 5.136821 3.900349 1.540275 0.000000 4.271778 3.111063 3.353464 7.369058 5.162121 7.428478 1.559158 2.550806 5.217415 6.310610 0.000000 3.348789 1.403370 1.251377 6.858129 4.901087 5.992273 1.522815 2.529389 3.732627 5.157074 2.505028 0.000000 3.452491 6.795989 4.913510 1.405070 1.246866 2.420776 5.211867 3.813367 2.542555 1.531469 6.073759 5.453209 0.000000 2.986672 2.477963 3.265416 7.198203 5.353512 6.808140 1.105150 2.180482 4.356461 5.627820 2.177638 2.130029 5.876150 0.000000 2.457563 4.136401 2.723658 4.516200 2.364365 4.690022 2.209518 1.100788 2.787119 3.548510 2.891848 2.770549 3.189026 3.111508 0.000000 2.440420 4.557750 3.989900 5.264418 3.445567 5.806091 2.176961 1.102934 3.758151 4.423436 2.737785 3.480657 4.117085 2.559764 1.788010 0.000000 2.434735 4.904279 3.534172 4.561719 3.983911 2.624631 4.430595 3.761195 1.103968 2.172347 5.859635 4.012021 3.480584 4.726452 3.737349 4.615571 0.000000 2.475945 4.392874 2.438060 4.056993 2.721841 2.849999 3.572350 2.814709 1.100213 2.206668 4.726852 3.171275 2.728627 4.253956 2.351770 3.758986 1.788295 0.000000 2.869796 6.861020 5.383627 2.630947 3.161517 2.184531 5.519339 4.224216 2.170714 1.117238 6.752796 5.731672 2.133644 5.832029 4.109187 4.560322 2.605459 3.093916 0.000000 4.633850 3.614652 3.252894 7.047894 4.751602 7.228627 2.208427 2.802946 5.240193 6.213691 1.104765 2.790973 5.788847 3.102901 2.704891 3.060368 5.975026 4.578502 6.793247 0.000000 4.516415 4.046154 4.333776 7.506055 5.373862 7.895777 2.193793 2.796708 5.709805 6.656340 1.104480 3.466328 6.302760 2.511925 3.266831 2.527360 6.427855 5.360770 6.964620 1.790064 0.000000 5.071284 2.830830 3.697986 8.400913 6.189819 8.262122 2.207533 3.513457 5.999201 7.209018 1.103444 2.735786 7.076356 2.520302 3.889867 3.763721 6.511522 5.472077 7.667232 1.794635 1.790693 0.000000 4.960202 8.104347 6.143397 2.454536 3.739299 1.024276 7.112371 5.918450 3.392832 2.114588 8.207269 6.928035 2.622304 7.675976 5.381277 6.438870 3.616023 3.764437 2.564283 7.952786 8.608275 9.090807 0.000000 4.378236 7.116772 5.356279 3.773271 4.324134 1.023797 6.541317 5.598955 2.676689 2.111620 7.820442 6.123385 3.351046 6.982934 5.243450 6.313288 2.388293 3.154774 2.589067 7.708770 8.348654 8.572648 1.711381 0.000000 4.937651 0.995924 2.386955 8.541051 6.705650 7.208129 3.280507 4.463695 5.118859 6.627449 3.938203 1.968918 7.148201 3.440222 4.712988 5.381444 5.025425 4.569135 7.216518 4.263640 4.939520 3.615237 8.202285 7.114079 0.000000 5.258974 8.622560 6.693053 0.995503 2.395069 3.690440 6.863728 5.409977 4.506600 3.278165 7.473908 7.243071 1.973818 7.562527 4.718953 5.437847 5.387795 4.637559 3.546861 7.054959 7.542424 8.531550 3.311619 4.690666 8.996286 0.000000 C7H13NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.1441999999999 AuxInfo=1/0/N:11,8,9,7,10,12,13,6,2,3,4,5,1/CRV:6.3,7.3,10.1,12.1/rA:26SOO1OO1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s6s9;s7;s2s3s7;s4s5s10;s7;s8;s8;s9;s9;s10;s11;s11;s11;s6;s6;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2255273 0.3387425 0.3154243 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= 5886 NPrTT= 29231 LenC2= 5349 LenP2D= 17472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.51D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1027.05067136636 -1026.92812551951 0.122545846850 -1027.26153017972 -0.333404660209 -1027.11006659130 0.151463588424 -1027.39309506062 -0.283028469319 -1027.42049239425 -0.027397333635 -1027.42089795073 -0.000405556478 -1027.42100050328 -0.000102552552 -1027.42100780540 -0.000007302123 -1027.42104846203 -0.000040656625 -1027.42104586255 0.000002599483 -1027.42104887341 -0.000003010867 -1027.42104890185 -0.000000028440 -1027.42104892639 -0.000000024541 -1027.42104892699 -0.000000000599 -1027.42104892700 -0.000000000008 -1027.42104892700 0.000000000006 -1027.42104893 17 1.023477374185e+03 -4.299031479281e+03 1.309178205264e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790951. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.40D-15 1.23D-09 XBig12= 1.61D+02 5.16D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.40D-15 1.23D-09 XBig12= 1.01D+02 2.96D+00. 78 vectors produced by pass 2 Test12= 7.40D-15 1.23D-09 XBig12= 1.46D-01 6.23D-02. 78 vectors produced by pass 3 Test12= 7.40D-15 1.23D-09 XBig12= 7.35D-05 6.86D-04. 50 vectors produced by pass 4 Test12= 7.40D-15 1.23D-09 XBig12= 6.16D-09 6.19D-06. 6 vectors produced by pass 5 Test12= 7.40D-15 1.23D-09 XBig12= 4.60D-13 5.46D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 368 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.643 10.838 108.783 4.290 0.613 87.457 220.695 28.631 178.160 14.355 0.304 164.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1022.700S Sat Sep 2 18:08:51 2017 -88.06809 -18.81801 -18.81093 -18.77622 -18.76819 -13.98438 -10.04356 -10.03733 -9.95541 -9.92787 -9.91955 -9.91820 -9.89943 -7.66883 -5.69229 -5.68731 -5.67788 -1.02439 -1.01697 -0.94480 -0.93649 -0.81933 -0.74944 -0.70858 -0.66066 -0.62162 -0.60721 -0.56658 -0.52659 -0.50730 -0.46631 -0.45853 -0.44022 -0.43881 -0.41933 -0.41150 -0.40565 -0.38612 -0.37593 -0.36909 -0.35807 -0.35619 -0.34909 -0.34179 -0.33381 -0.32438 -0.31233 -0.30322 -0.28422 -0.27599 -0.25840 -0.24362 -0.23297 -0.18739 -0.18532 -0.06030 -0.05324 0.01501 0.01712 0.03123 0.03807 0.08620 0.09523 0.11232 0.11829 0.12164 0.12934 0.13773 0.14383 0.15037 0.16137 0.16700 0.17555 0.17817 0.18695 0.19903 0.20345 0.21179 0.21958 0.22063 0.25350 0.26204 0.26494 0.28448 0.30641 0.31181 0.32768 0.33404 0.34721 0.35899 0.37302 0.38054 0.39106 0.40183 0.40921 0.42287 0.44054 0.45350 0.46069 0.48076 0.48665 0.49454 0.49980 0.51091 0.55221 0.56403 0.59734 0.60704 0.62722 0.63816 0.66146 0.68430 0.69136 0.70933 0.73563 0.74871 0.78874 0.79375 0.81594 0.82570 0.84305 0.85921 0.87407 0.88508 0.90794 0.94418 0.96096 0.97342 0.97821 1.00609 1.01860 1.04516 1.07860 1.08624 1.09737 1.14431 1.14667 1.21476 1.25388 1.26215 1.29193 1.35156 1.42923 1.56724 1.60137 1.70090 1.72158 5.16531 5.18530 5.27161 7.45981 22.37274 22.38292 22.54778 22.55042 22.61705 22.63967 22.66651 31.46445 41.44348 41.45485 41.52920 41.54139 191.70160 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O N C C C C C C C H H H H H H H H H H H H H 0.137418 -0.415801 -0.243458 -0.430657 -0.231397 -0.620300 -0.100083 -0.698827 -0.701427 -0.099383 -0.694892 0.202363 0.236230 0.255471 0.311059 0.251603 0.248413 0.320263 0.244646 0.229194 0.224918 0.239976 0.301180 0.279116 0.374990 0.379385 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O O N C C C C C C C 0.137418 -0.040811 -0.243458 -0.051273 -0.231397 -0.040004 0.155387 -0.136164 -0.132751 0.145263 -0.000804 0.202363 0.236230 0.00000 -2.51613075e-01 1.84747446e-02 1.30144678e-01 1.39642721e+02 1.08378001e+01 1.08782853e+02 4.28972921e+00 6.12528017e-01 8.74573726e+01 -3.1640 -0.0024 -0.0022 -0.0011 4.2866 15.4963 29.5860 37.6720 49.5851 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4554 37.6712 49.3755 54.3370 64.4992 109.4759 136.4502 175.8813 205.2387 217.1632 242.0968 246.9183 260.6843 273.0830 307.8949 357.2796 386.2647 460.0022 467.4474 539.2775 565.6816 569.5778 605.3427 625.5068 676.4641 685.5856 716.5009 731.4705 745.6043 763.5052 869.6526 921.0334 936.7666 993.9887 1032.8127 1042.9518 1046.3822 1058.4885 1092.7114 1138.7909 1162.8745 1195.1903 1213.7281 1245.4451 1250.3200 1257.4532 1265.3779 1291.7858 1305.9555 1366.7358 1385.3919 1389.3931 1430.2045 1449.0316 1473.9796 1481.5681 1626.2088 1661.0737 1678.1357 2885.8583 2988.8017 3032.5607 3033.9282 3039.9386 3089.5494 3098.8928 3121.5046 3123.9294 3467.3042 3510.7675 3515.9684 3601.6756 5.2424 7.7554 5.3014 9.6433 5.3694 5.5239 6.5077 3.8135 3.8829 1.2379 2.6795 1.3744 2.8912 2.5318 2.3241 3.3683 5.0799 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