Gaussian 09 GINC-KIMIK2073 CBGUSER 000125117 EM64L-G09RevD.01 30-Jun-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 248.16839999999985 0 1 AuxInfo=1/0/N:17,16,13,14,11,15,8,9,12,10,5,6,7,3,2,4,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.1,13.1/rA:27SOOOOO1O1C3CC3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;s1;s1;s1;s1;;s4s8;s2;s8s10;s3s10;s8;s12s13;s2s3;s9;s16;s9;s11;s13;s14;s15;s15;s16;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26381.inp" -scrdir="/scratch/" chk=000125117.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000125117 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 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R26 R27 R28 1 1 1 1 2 2 3 3 4 5 8 8 8 9 9 10 10 11 12 13 13 14 15 15 16 16 17 17 4 5 6 7 10 15 12 15 9 27 9 11 13 16 18 11 12 19 14 14 20 21 22 23 17 24 25 26 1.6277 1.6313 1.4511 1.451 1.361 1.4422 1.361 1.442 1.4356 0.986 1.4922 1.397 1.406 1.5113 1.098 1.3798 1.376 1.0847 1.3797 1.3969 1.0874 1.084 1.096 1.0961 1.338 1.088 1.0845 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 4 4 4 5 5 6 10 12 1 1 9 9 11 4 4 4 8 8 16 2 2 11 8 8 10 3 3 10 8 8 14 12 12 13 2 2 2 3 3 22 9 9 17 16 16 25 1 1 1 1 1 1 2 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 5 6 7 6 7 7 15 15 9 27 11 13 13 8 16 18 16 18 18 11 12 12 10 19 19 10 14 14 14 20 20 13 21 21 3 22 23 22 23 23 17 24 24 25 26 26 103.6897 107.1006 109.2559 107.5232 107.9056 120.1557 101.0043 101.0136 119.3305 115.2923 119.7636 119.6425 120.5939 110.2361 108.392 106.3227 112.949 108.3961 110.3395 125.9239 112.3228 121.7533 117.6476 122.1534 120.1966 112.3209 125.928 121.7511 120.606 120.3864 119.0075 117.6482 121.5211 120.8307 113.3384 108.6725 108.666 108.676 108.6754 108.7236 124.1058 117.604 118.2869 120.4375 121.4941 118.0683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 D58 D59 5 6 7 4 6 7 15 15 10 10 10 15 15 12 12 12 1 1 1 11 11 11 13 13 13 9 9 13 13 9 9 11 11 4 4 8 8 18 18 2 2 12 12 2 2 11 11 3 3 10 10 8 8 20 20 9 9 24 24 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 4 4 4 5 5 5 10 10 15 15 15 12 12 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 16 16 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 9 9 9 27 27 27 11 12 3 22 23 10 14 2 22 23 8 16 18 4 16 18 4 16 18 10 19 10 19 14 20 14 20 17 24 17 24 17 24 8 19 8 19 3 14 3 14 13 21 13 21 12 21 12 21 25 26 25 26 -173.5336 -60.0075 71.614 -47.7013 -160.9227 68.11 -179.9648 -0.0265 0.0411 -120.8855 120.9623 0.021 179.957 -0.039 120.8856 -120.9549 179.999 -55.9101 62.7132 34.4954 -86.9221 150.489 -145.5231 93.0595 -29.5295 179.9993 0.5691 0.0179 -179.4123 -179.9918 -0.1015 -0.0104 179.8799 114.3177 -64.9991 -123.2278 57.4553 -1.7304 178.9528 179.9169 -0.6411 -0.0159 179.4261 0.0038 -179.9353 179.945 0.0059 -179.9281 0.0812 0.0023 -179.9884 0.0 179.9907 -179.8918 0.099 -179.6059 0.2917 -0.2934 179.6042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 7030 LenP2D= 23023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.70D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00208 0.00404 0.00607 0.01331 0.01600 0.01649 0.01755 0.02069 0.02134 0.02195 0.02238 0.02247 0.02273 0.02336 0.02353 0.02951 0.03392 0.05210 0.06576 0.07566 0.08372 0.09098 0.09868 0.11229 0.11633 0.11888 0.14607 0.15208 0.15907 0.15998 0.16003 0.16007 0.16224 0.16392 0.16939 0.17459 0.18656 0.20098 0.20997 0.22288 0.22481 0.23693 0.24369 0.24734 0.25024 0.27784 0.29564 0.31404 0.33469 0.33887 0.34119 0.34215 0.35076 0.35128 0.35347 0.35474 0.35503 0.35524 0.36009 0.36722 0.38274 0.38927 0.42172 0.43031 0.45867 0.47822 0.48252 0.49347 0.49717 0.50984 0.52955 0.55949 0.58222 0.92035 RFO step: Lambda=-3.06236799D-07. 1 2 3 0.00251468 0.00000477 0.00000000 0.00000245 0.00000010 0.00000010 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 R26 R27 R28 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 A43 A44 A45 A46 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 D56 D57 D58 D59 3.55181 3.45100 3.04065 3.02079 2.67420 2.80917 2.66466 2.81938 2.87608 1.89606 2.86457 2.70239 2.68005 2.85081 2.09019 2.62968 2.67315 2.06416 2.64093 2.68280 2.06960 2.06424 2.08481 2.08411 2.56200 2.07437 2.06934 2.07290 1.58420 1.89554 2.00497 1.94480 1.86222 2.10222 1.84647 1.84491 1.99677 1.83223 2.09320 2.08483 2.10511 1.76760 1.92190 1.88419 2.02361 1.93274 1.92398 2.22484 1.92569 2.13265 2.04056 2.12526 2.11714 1.93054 2.22594 2.12668 2.12469 2.08170 2.07676 2.03652 2.11972 2.12695 1.87704 1.90531 1.90503 1.89934 1.89980 1.97485 2.14436 2.03693 2.10180 2.11822 2.12632 2.03860 -2.67319 -0.70172 1.71036 0.33134 -1.59495 2.36135 3.13283 -0.01178 0.01536 -2.04265 2.07377 0.00632 3.14063 -0.01334 2.04854 -2.07513 2.98369 -1.14859 0.95266 1.17730 -0.90216 -3.11086 -1.95415 2.24958 0.04088 3.13838 -0.02581 -0.01348 3.10551 -3.13116 0.00243 0.02066 -3.12894 2.04385 -1.08289 -2.24633 0.91011 -0.03325 3.12320 3.13808 0.01897 -0.00017 -3.11928 0.00353 -3.13127 -3.14089 0.00750 -3.13444 0.00594 -0.00086 3.13952 -0.01299 3.12982 3.13658 -0.00379 -3.13376 -0.00393 -0.00756 3.12227 -0.00017 0.00016 -0.00003 0.00009 0.00003 0.00003 0.00002 0.00002 0.00010 0.00008 -0.00004 -0.00006 0.00002 -0.00002 -0.00002 0.00002 -0.00013 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00010 0.00004 -0.00002 0.00008 0.00004 -0.00004 -0.00005 -0.00004 -0.00002 -0.00007 0.00004 -0.00002 -0.00002 0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00003 -0.00006 0.00004 0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 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 -0.00001 -0.00021 0.00009 -0.00030 -0.00006 0.00012 0.00010 0.00012 0.00011 0.00022 0.00010 0.00016 -0.00003 -0.00005 -0.00007 -0.00006 -0.00008 -0.00006 -0.00005 -0.00011 0.00010 -0.00002 -0.00003 -0.00005 -0.00006 -0.00001 -0.00007 -0.00002 -0.00002 -0.00012 0.00033 -0.00046 -0.00001 0.00014 0.00007 -0.00010 -0.00009 0.00022 -0.00047 0.00036 -0.00034 -0.00002 -0.00007 0.00009 -0.00021 0.00004 -0.00011 0.00022 -0.00014 0.00006 0.00008 -0.00002 -0.00008 0.00010 0.00005 -0.00001 -0.00004 0.00000 0.00015 -0.00015 0.00000 0.00013 -0.00013 0.00008 -0.00006 -0.00005 -0.00005 -0.00008 0.00015 -0.00015 0.00012 0.00003 0.00016 -0.00010 -0.00005 -0.00129 -0.00129 -0.00130 0.00195 0.00165 0.00145 -0.00003 -0.00005 0.00011 0.00016 0.00004 0.00009 0.00012 -0.00013 -0.00018 -0.00007 0.00165 0.00170 0.00188 0.00290 0.00281 0.00258 0.00299 0.00290 0.00267 0.00009 0.00038 -0.00001 0.00028 -0.00015 -0.00007 -0.00006 0.00002 -0.00034 -0.00037 -0.00034 -0.00037 -0.00027 -0.00030 0.00005 -0.00024 0.00007 -0.00022 -0.00003 -0.00005 -0.00005 -0.00007 -0.00002 0.00005 0.00001 0.00008 0.00005 -0.00002 -0.00002 -0.00010 -0.00040 0.00003 -0.00036 0.00006 -0.00053 0.00025 0.00010 0.00025 -0.00003 0.00002 -0.00003 0.00000 0.00030 0.00005 -0.00019 -0.00007 0.00008 -0.00004 0.00000 0.00006 -0.00014 0.00002 0.00006 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00009 0.00016 -0.00019 0.00019 0.00003 -0.00009 -0.00005 -0.00004 0.00001 0.00015 0.00003 0.00003 -0.00006 -0.00009 -0.00010 -0.00005 0.00021 -0.00001 0.00002 -0.00005 0.00004 0.00001 0.00002 0.00019 -0.00021 0.00004 -0.00004 0.00001 0.00004 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00003 0.00006 0.00002 -0.00009 -0.00009 0.00003 0.00005 -0.00160 -0.00140 -0.00156 0.00063 0.00046 0.00040 -0.00010 -0.00006 0.00008 0.00008 0.00012 0.00004 0.00000 -0.00008 -0.00006 -0.00008 0.00139 0.00153 0.00147 0.00072 0.00080 0.00061 0.00097 0.00105 0.00087 0.00019 0.00003 -0.00007 -0.00022 -0.00013 -0.00017 0.00012 0.00008 0.00026 0.00084 0.00019 0.00078 0.00037 0.00095 0.00001 0.00016 -0.00003 0.00012 0.00001 0.00005 0.00005 0.00009 0.00001 -0.00005 -0.00004 -0.00010 -0.00006 0.00000 -0.00003 0.00003 0.00103 -0.00012 0.00043 -0.00073 -0.00074 0.00034 -0.00020 0.00019 0.00009 0.00013 0.00009 0.00011 0.00052 0.00015 -0.00002 -0.00009 0.00003 -0.00012 -0.00007 -0.00002 -0.00019 -0.00003 -0.00005 0.00003 -0.00002 -0.00002 -0.00004 -0.00005 -0.00001 -0.00006 -0.00003 -0.00001 -0.00021 0.00049 -0.00065 0.00018 0.00017 -0.00002 -0.00015 -0.00013 0.00023 -0.00032 0.00039 -0.00031 -0.00007 -0.00016 -0.00001 -0.00026 0.00024 -0.00012 0.00024 -0.00020 0.00011 0.00009 0.00000 0.00011 -0.00011 0.00008 -0.00005 -0.00003 0.00003 0.00012 -0.00015 -0.00002 0.00015 -0.00013 0.00009 -0.00005 -0.00006 -0.00006 -0.00004 0.00012 -0.00009 0.00014 -0.00006 0.00007 -0.00008 0.00000 -0.00289 -0.00269 -0.00286 0.00258 0.00210 0.00184 -0.00013 -0.00011 0.00019 0.00024 0.00016 0.00013 0.00012 -0.00020 -0.00024 -0.00016 0.00304 0.00323 0.00335 0.00362 0.00361 0.00319 0.00396 0.00396 0.00354 0.00027 0.00041 -0.00008 0.00006 -0.00028 -0.00024 0.00006 0.00010 -0.00008 0.00047 -0.00014 0.00041 0.00010 0.00065 0.00006 -0.00008 0.00004 -0.00010 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00005 -0.00006 0.00063 -0.00010 0.00007 -0.00066 3.55107 3.45133 3.04045 3.02098 2.67430 2.80930 2.66475 2.81950 2.87661 1.89620 2.86455 2.70229 2.68008 2.85069 2.09013 2.62966 2.67295 2.06413 2.64088 2.68282 2.06958 2.06422 2.08478 2.08406 2.56199 2.07431 2.06931 2.07288 1.58399 1.89604 2.00432 1.94498 1.86239 2.10220 1.84631 1.84478 1.99699 1.83191 2.09359 2.08451 2.10504 1.76744 1.92189 1.88393 2.02385 1.93261 1.92422 2.22465 1.92579 2.13274 2.04056 2.12537 2.11704 1.93062 2.22589 2.12665 2.12472 2.08182 2.07661 2.03650 2.11987 2.12681 1.87714 1.90526 1.90497 1.89928 1.89975 1.97498 2.14428 2.03706 2.10174 2.11829 2.12624 2.03860 -2.67607 -0.70441 1.70750 0.33392 -1.59284 2.36319 3.13269 -0.01189 0.01555 -2.04241 2.07393 0.00645 3.14075 -0.01354 2.04830 -2.07529 2.98673 -1.14536 0.95601 1.18091 -0.89855 -3.10767 -1.95019 2.25354 0.04442 3.13865 -0.02540 -0.01356 3.10557 -3.13144 0.00219 0.02072 -3.12884 2.04376 -1.08243 -2.24648 0.91052 -0.03315 3.12385 3.13814 0.01889 -0.00014 -3.11938 0.00352 -3.13127 -3.14088 0.00752 -3.13445 0.00594 -0.00090 3.13950 -0.01300 3.12979 3.13653 -0.00386 -3.13313 -0.00403 -0.00749 3.12161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000034 0.008081 0.002514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.555677e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 3 3 4 5 8 8 8 9 9 10 10 11 12 13 13 14 15 15 16 16 17 17 4 5 6 7 10 15 12 15 9 27 9 11 13 16 18 11 12 19 14 14 20 21 22 23 17 24 25 26 1.8795 1.8262 1.609 1.5985 1.4151 1.4866 1.4101 1.492 1.522 1.0034 1.5159 1.43 1.4182 1.5086 1.1061 1.3916 1.4146 1.0923 1.3975 1.4197 1.0952 1.0923 1.1032 1.1029 1.3558 1.0977 1.095 1.0969 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A43 A44 A45 A46 4 4 4 5 5 6 10 12 1 1 9 9 11 4 4 4 8 8 16 2 2 11 8 8 10 3 3 10 8 8 14 12 12 13 2 2 2 3 3 22 9 9 17 16 16 25 1 1 1 1 1 1 2 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 5 6 7 6 7 7 15 15 9 27 11 13 13 8 16 18 16 18 18 11 12 12 10 19 19 10 14 14 14 20 20 13 21 21 3 22 23 22 23 23 17 24 24 25 26 26 90.7679 108.6067 114.8764 111.4286 106.6974 120.4482 105.7948 105.7054 114.4063 104.9792 119.9317 119.4517 120.614 101.2758 110.1166 107.956 115.9441 110.7376 110.2362 127.4741 110.3337 122.192 116.9152 121.7684 121.3034 110.6119 127.537 121.8498 121.7358 119.2728 118.9898 116.684 121.4508 121.8651 107.5467 109.1664 109.1504 108.824 108.8503 113.1508 122.863 116.7072 120.4243 121.3648 121.8289 116.803 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D56 D57 D58 5 6 7 4 6 7 15 15 10 10 10 15 15 12 12 12 1 1 1 11 11 11 13 13 13 9 9 13 13 9 9 11 11 4 4 8 8 18 18 2 2 12 12 2 2 11 11 3 3 10 10 8 8 20 20 9 9 24 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 4 4 4 5 5 5 10 10 15 15 15 12 12 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 16 16 11 11 11 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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|-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 0 248.16839999999985 AuxInfo=1/0/N:17,16,13,14,11,15,8,9,12,10,5,6,7,3,2,4,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.1,13.1/rA:27SOOOOO1O1C3CC3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;s1;s1;s1;s1;;s4s8;s2;s8s10;s3s10;s8;s12s13;s2s3;s9;s16;s9;s11;s13;s14;s15;s15;s16;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.632821 0.000000 7.841740 2.409854 0.000000 1.627650 5.084268 6.215266 0.000000 1.631341 6.932576 8.428069 2.562679 0.000000 1.451132 7.505908 8.373923 2.478726 2.488494 0.000000 1.450987 7.072427 8.406968 2.512434 2.494421 2.515278 0.000000 3.937578 3.669237 4.105057 2.401993 4.929774 4.410036 4.513656 0.000000 2.645651 4.937369 5.596621 1.435616 3.924643 3.059236 3.202193 1.492192 0.000000 5.742921 1.361017 2.273351 4.132482 6.282335 6.472098 6.249232 2.375779 3.749096 0.000000 4.385964 2.441305 3.574283 2.790492 5.023245 5.176928 4.875601 1.396952 2.499544 1.379836 0.000000 6.555387 2.273429 1.360955 4.937092 7.251533 7.054001 7.130845 2.753041 4.245159 1.376025 2.407449 0.000000 5.070966 4.104938 3.669082 3.636784 6.140518 5.243246 5.694436 1.406007 2.505756 2.752853 2.434669 2.375650 0.000000 6.306647 3.574200 2.441162 4.773429 7.224460 6.555776 6.929430 2.434806 3.794557 2.407291 2.828212 1.379686 1.396942 0.000000 7.848424 1.442247 1.442037 6.248671 8.223007 8.587624 8.342543 4.482645 5.902736 2.163751 3.521221 2.163684 4.482461 3.520995 0.000000 3.021900 5.614431 6.338928 2.390452 4.488673 3.581002 2.855192 2.503880 1.511330 4.513012 3.305537 5.031173 3.364922 4.592573 6.602913 0.000000 3.592209 6.863347 7.349835 3.419770 5.194454 3.767445 3.245003 3.587297 2.518342 5.708716 4.570793 6.044684 4.111432 5.386018 7.758137 1.337987 0.000000 2.865704 5.716989 6.054466 2.037824 4.203046 2.718475 3.634031 2.113402 1.098032 4.454052 3.341754 4.701833 2.604786 3.978738 6.546001 2.154858 2.644582 0.000000 3.979961 2.728900 4.414522 2.536636 4.400563 5.014885 4.352496 2.177313 2.741026 2.141482 1.084652 3.385500 3.430108 3.912545 4.056151 3.379642 4.715211 3.718026 0.000000 5.199189 5.191379 4.572807 3.986122 6.418897 5.098454 5.830338 2.169328 2.717861 3.840245 3.419765 3.361404 1.087393 2.146415 5.509354 3.453368 3.857763 2.410422 4.333695 0.000000 7.205462 4.427987 2.750765 5.726822 8.172866 7.311736 7.847602 3.421106 4.667490 3.393729 3.912249 2.154660 2.163056 1.084043 4.075538 5.408697 6.032946 4.678351 4.996530 2.479904 0.000000 8.557443 2.072097 2.071958 6.983377 8.972762 9.373457 8.904275 5.191388 6.584524 2.915794 4.209308 2.915757 5.191213 4.209147 1.096045 7.088325 8.213031 7.296312 4.660175 6.197159 4.682274 0.000000 8.366046 2.072084 2.072021 6.785928 8.572487 9.074030 8.976240 5.191351 6.584393 2.916354 4.209552 2.916318 5.191193 4.209343 1.096138 7.429269 8.613633 7.169657 4.663987 6.197553 4.682522 1.781614 0.000000 3.451247 5.288757 6.285708 2.787146 4.715624 4.325822 2.983018 2.852732 2.234172 4.370623 3.217200 5.068699 3.856280 4.888191 6.358965 1.087956 2.086504 3.117777 3.082165 4.168115 5.774580 6.717650 7.231446 0.000000 4.323411 7.480698 8.018268 4.301024 5.875054 4.596441 3.638538 4.467182 3.501345 6.405631 5.314342 6.766847 4.981750 6.166284 8.378696 2.106277 1.084459 3.725645 5.379910 4.752309 6.786014 8.720141 9.293052 2.403055 0.000000 3.758138 7.423203 7.692603 3.707559 5.386214 3.505466 3.692868 3.893716 2.771185 6.181244 5.071072 6.366596 4.187848 5.522407 8.238975 2.116944 1.084226 2.440663 5.328032 3.680980 6.050782 8.779083 9.041978 3.065972 1.859591 0.000000 2.237836 6.415890 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.38889 -18.83487 -18.82887 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4.182737 3.751279 3.381683 5.558783 5.122758 6.212933 1.418220 2.534423 2.782319 2.474270 2.398016 0.000000 6.295748 3.648258 2.518464 4.562043 6.643063 6.502988 7.456453 2.478902 3.854529 2.457734 2.893429 1.397522 1.419676 0.000000 8.295821 1.486551 1.491954 6.428332 8.456128 9.077466 8.979139 4.663517 6.107593 2.314653 3.678962 2.313695 4.654709 3.684906 0.000000 3.299552 5.487564 6.487205 2.484253 4.826753 3.658621 3.678120 2.564100 1.508583 4.420460 3.104901 5.160529 3.704610 4.909221 6.676940 0.000000 3.803092 6.712420 7.565120 3.533040 5.536103 3.695292 4.054463 3.680959 2.516654 5.628173 4.379385 6.237033 4.568943 5.822965 7.841895 1.355754 0.000000 2.986080 5.919066 6.206861 2.139560 4.158079 2.725636 4.187760 2.169943 1.106082 4.574549 3.469667 4.798352 2.612958 4.031707 6.818352 2.157211 2.629031 0.000000 4.578125 2.826508 4.491535 2.919749 5.236518 5.585506 4.933038 2.209740 2.788354 2.170045 1.092307 3.449187 3.472189 3.985483 4.216851 2.942737 4.262121 3.859004 0.000000 4.959171 5.277080 4.670752 3.623631 5.548565 4.732265 6.298133 2.174793 2.723589 3.877393 3.460010 3.393462 1.095186 2.173017 5.691427 3.945582 4.554657 2.332838 4.372261 0.000000 7.099717 4.498934 2.832731 5.457790 7.370944 7.142829 8.355967 3.474734 4.735057 3.452107 3.985735 2.177000 2.201383 1.092348 4.227647 5.828425 6.625683 4.719717 5.077743 2.527320 0.000000 9.083805 2.122225 2.122556 7.222303 9.382105 9.830728 9.693685 5.336047 6.752721 3.036552 4.336306 3.034418 5.329690 4.342541 1.103236 7.148168 8.231031 7.465328 4.803736 6.346980 4.810402 0.000000 8.717247 2.121741 2.122614 6.883172 8.658647 9.588353 9.397649 5.354326 6.773580 3.048928 4.352329 3.045324 5.341374 4.352719 1.102862 7.438082 8.664828 7.494366 4.810877 6.356842 4.818114 1.841234 0.000000 3.769528 5.016458 6.385186 2.840351 5.163303 4.470251 3.811584 2.877837 2.229193 4.176141 2.879507 5.163791 4.190758 5.208920 6.328534 1.097711 2.133146 3.124026 2.374860 4.662095 6.216025 6.744213 7.068001 0.000000 4.557962 7.245938 8.271507 4.429420 6.334552 4.524241 4.462836 4.584264 3.518644 6.294809 5.073448 7.003973 5.529944 6.707703 8.424088 2.140710 1.095047 3.722441 4.801880 5.578866 7.529571 8.713479 9.277438 2.481627 0.000000 3.884298 7.367555 7.932915 3.824990 5.593797 3.314908 4.393840 3.997858 2.773198 6.165970 4.968533 6.570774 4.609125 5.930175 8.390156 2.147077 1.096930 2.419338 5.029340 4.332384 6.601115 8.817010 9.211821 3.119191 1.866996 0.000000 2.299753 6.697113 7.359344 2.341274 1.003351 3.224894 3.445205 4.265177 3.719937 5.730024 4.789896 6.191411 4.857425 5.836083 7.662789 4.765343 5.626557 3.888025 4.796373 4.904329 6.533728 8.626381 7.828201 5.102020 6.511974 5.692395 0.000000 0.8882086 0.1895404 0.1839991 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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 6953 LenP2D= 22531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.44D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1234.44106820244 -1234.37225733139 0.068810871045 -1234.77112065282 -0.398863321428 -1233.85095895997 0.920161692853 -1234.96960026006 -1.118641300091 -1235.03309269943 -0.063492439370 -1235.03645448255 -0.003361783125 -1235.03705162557 -0.000597143016 -1235.03713411040 -0.000082484828 -1235.03714572672 -0.000011616328 -1235.03707856461 0.000067162113 -1235.03707702244 0.000001542170 -1235.03707915656 -0.000002134122 -1235.03707914733 0.000000009230 -1235.03707920458 -0.000000057245 -1235.03707920687 -0.000000002292 -1235.03707920710 -0.000000000226 -1235.03707920719 -0.000000000094 -1235.03707920717 0.000000000018 -1235.03707921 19 1.232826922495e+03 -5.663204488021e+03 1.816501990161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80440288e+00 -1.93754899e-01 -5.51841944e-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 27 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.025680144 -0.024207469 0.008230000 0.007538615 -0.016908063 -0.009045487 0.020998416 0.000060587 0.001905375 0.078435210 -0.051319412 0.002632927 -0.002133854 -0.070580776 0.023163672 -0.060496102 0.078036333 0.125889282 -0.056465925 0.026826644 -0.153585061 -0.003670840 -0.002859245 0.004927002 -0.003998941 0.039190872 -0.002252993 -0.045180980 0.005590947 -0.000802676 -0.002365169 -0.009546454 -0.008814393 -0.019131728 0.033873567 0.017918103 -0.009472530 0.003485781 0.002287000 0.003164034 0.011788554 0.005408272 0.063749498 -0.037915198 -0.016546342 0.008156758 -0.000925586 -0.002317021 -0.002343320 0.010155742 0.001288971 -0.002882194 0.007824668 0.002985976 -0.004435987 -0.003710353 -0.000734119 -0.003556272 0.003398418 0.002263889 0.004460075 0.003575933 0.002466530 0.002563554 0.002027232 -0.006282219 0.001695719 -0.004487704 0.005084279 0.004599634 -0.006358482 -0.003511278 -0.003396101 0.004065223 -0.004822897 -0.003952652 0.005072637 0.006265233 0.002440937 -0.006154395 -0.004002024 0.153585061 0.031830139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1235.13699412524 -1235.13703783482 -0.000043709581 -1235.13702971905 0.000008115763 -1235.13703838207 -0.000008663018 -1235.13703857742 -0.000000195348 -1235.13703865024 -0.000000072821 -1235.13703867178 -0.000000021536 -1235.13703867317 -0.000000001397 -1235.13703867327 -0.000000000093 -1235.13703867329 -0.000000000026 -1235.13703867329 0.000000000008 -1235.13703867 11 1.230346372241e+03 -5.540711687206e+03 1.757407221075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S 0.74115 1.22723 0.97865 1.00499 1.20605 0.44572 1.79603 1.79525 1.79608 0.20964 0.20914 0.20867 0.67737 0.67626 0.69134 0.43883 0.36861 0.33443 1.13241 0.85925 0.95444 0.90892 0.95872 1.25689 1.19080 0.17258 0.42865 0.39918 1.13242 0.85924 0.95532 0.90825 1.05943 1.21592 1.12925 0.28894 0.38172 0.32344 1.13280 0.85892 0.97389 0.96073 0.88127 1.06904 1.32683 0.35264 0.36307 0.52394 1.13266 0.85915 0.96924 0.96037 1.10548 1.04270 1.19082 0.38391 0.43213 0.46836 1.13290 0.85882 0.98779 1.01237 1.17849 0.95889 1.11353 0.45816 0.35115 0.43066 1.13292 0.85878 0.99226 1.01091 1.11811 1.20760 0.92084 0.41930 0.46020 0.32873 1.17437 0.81399 0.75445 0.39066 0.87382 0.83201 0.88182 -0.19489 0.06157 -0.17551 1.17447 0.81385 0.74512 0.70424 0.86893 0.74015 0.94391 0.09330 0.08508 0.15970 1.17438 0.81391 0.77203 0.31632 0.91019 0.82017 0.83475 -0.05361 0.14804 0.06407 1.17430 0.81404 0.74618 0.56100 0.89661 0.83791 0.90494 0.10952 0.19982 0.20614 1.17440 0.81394 0.77535 0.32338 0.75258 0.87705 0.92837 -0.00054 0.12584 0.05648 1.17438 0.81407 0.75090 0.56759 0.90827 0.82308 0.87905 0.13515 0.22665 0.16252 1.17432 0.81414 0.74785 0.53864 0.91146 0.82878 0.89412 0.05947 0.19107 0.16107 1.17463 0.81398 0.77856 0.62322 0.79742 0.93545 0.75758 0.06050 0.16410 0.09689 1.17445 0.81413 0.76280 0.43072 0.81875 0.87945 0.89126 0.16302 0.06883 0.02904 1.17448 0.81423 0.75993 0.60517 0.78804 0.86017 0.95002 0.20608 0.15616 0.23733 0.51225 0.23374 0.50947 0.22080 0.51431 0.24261 0.50992 0.23129 0.51373 0.24246 0.51369 0.24152 0.51353 0.24463 0.51142 0.26126 0.51069 0.25876 0.46908 0.13575 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 27 S O O O O O O C C C C C C C C C C H H H H H H H H H H 1.194553 -0.261833 -0.253936 -0.443125 -0.544809 -0.482756 -0.449643 0.587709 -0.328734 0.199758 -0.450448 0.173151 -0.441674 -0.320929 -0.202317 -0.032450 -0.551625 0.254010 0.269730 0.243085 0.258784 0.243809 0.244796 0.241845 0.227327 0.230549 0.395172 0.00000 2.53968339e+00 6.62391888e-01 8.50055252e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4552 1.6836 0.2161 6.6747 -121.3761 -105.0574 -102.9233 -12.3328 -1.0869 -2.1439 -11.5905 4.7282 6.8623 -12.3328 -1.0869 -2.1439 312.8750 23.4318 5.8980 49.1569 11.6569 -33.4308 41.7709 16.6800 8.2181 17.1722 -6100.5590 -914.0619 -705.0752 -304.3336 -103.3716 -114.4850 26.8240 92.1185 22.8258 -1146.8522 -1164.5035 -253.4207 -11.7290 45.3525 -0.1850 0 -1235.1370387 5.466E-9 6.429E-5 -8.6172706,3.5153001,5.1019705,-9.169124,-0.8081048,-1.5939568 C01 [X(C10H10O6S1)] 2.5396834 0.6623919 0.0850055 @ 0.000170690 0.000188801 0.000044384 -0.000035729 -0.000040579 -0.000074031 0.000045322 0.000032508 0.000059698 -0.000214711 -0.000130686 0.000063948 -0.000043949 -0.000182659 0.000047466 -0.000007777 -0.000007822 -0.000052710 -0.000034703 -0.000000559 -0.000094536 -0.000018101 -0.000044145 -0.000092163 0.000073056 0.000139941 -0.000026018 0.000088670 0.000082813 0.000172696 -0.000049221 0.000051346 0.000028505 -0.000090542 -0.000067295 -0.000146051 0.000005689 0.000005999 0.000028558 0.000002917 0.000003054 0.000006467 0.000023607 -0.000001859 0.000000444 -0.000002099 -0.000024481 0.000010528 0.000015858 0.000012513 -0.000018437 0.000011319 -0.000029142 0.000003353 0.000022157 -0.000007417 -0.000003899 0.000010864 -0.000003371 0.000003110 -0.000018058 0.000005271 0.000001140 -0.000010395 0.000008190 0.000011171 -0.000008312 0.000013945 0.000002160 -0.000010787 -0.000000966 0.000005922 -0.000005845 -0.000015212 0.000007331 -0.000003601 -0.000015888 -0.000001871 0.000083682 0.000027700 0.000012836 248.16839999999985 AuxInfo=1/0/N:17,16,13,14,11,15,8,9,12,10,5,6,7,3,2,4,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.1,13.1/rA:27SOOOOO1O1C3CC3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;s1;s1;s1;s1;;s4s8;s2;s8s10;s3s10;s8;s12s13;s2s3;s9;s16;s9;s11;s13;s14;s15;s15;s16;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000125117 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H10O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.16839999999985 0 1 AuxInfo=1/0/N:17,16,13,14,11,15,8,9,12,10,5,6,7,3,2,4,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.1,13.1/rA:27SOOOOO1O1C3CC3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;s1;s1;s1;s1;;s4s8;s2;s8s10;s3s10;s8;s12s13;s2s3;s9;s16;s9;s11;s13;s14;s15;s15;s16;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6673.inp" -scrdir="/scratch/" chk=000125117-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000125117 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 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000257 0.000074 0.132062 0.032262 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.104178e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1317.8210639675 198 460 198 67 67 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 27 27 27 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 0 248.16839999999985 AuxInfo=1/0/N:17,16,13,14,11,15,8,9,12,10,5,6,7,3,2,4,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.1,13.1/rA:27SOOOOO1O1C3CC3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;s1;s1;s1;s1;;s4s8;s2;s8s10;s3s10;s8;s12s13;s2s3;s9;s16;s9;s11;s13;s14;s15;s15;s16;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.125144 0.000000 8.043609 2.402720 0.000000 1.879535 5.298477 6.174768 0.000000 1.826188 7.395227 8.210925 2.638107 0.000000 1.609043 8.031025 8.595304 2.837528 2.840956 0.000000 1.598532 7.660143 8.955457 2.935253 2.750955 2.784099 0.000000 4.110844 3.763073 4.189493 2.348708 4.843751 4.545103 5.087766 0.000000 2.865835 5.061686 5.704724 1.521958 4.023323 3.185805 3.834196 1.515867 0.000000 6.065984 1.415128 2.322433 4.195702 6.442291 6.809995 6.789499 2.404810 3.802267 0.000000 4.785631 2.516988 3.643093 2.954816 5.375348 5.569752 5.451350 1.430043 2.550717 1.391566 0.000000 6.710996 2.322667 1.410075 4.852954 7.001695 7.207727 7.668715 2.793620 4.309182 1.414568 2.456602 0.000000 5.012367 4.182737 3.751279 3.381684 5.558783 5.122758 6.212933 1.418220 2.534423 2.782319 2.474270 2.398017 0.000000 6.295748 3.648258 2.518464 4.562043 6.643063 6.502988 7.456453 2.478902 3.854530 2.457733 2.893430 1.397522 1.419677 0.000000 8.295821 1.486551 1.491954 6.428332 8.456128 9.077466 8.979139 4.663517 6.107593 2.314653 3.678962 2.313694 4.654709 3.684905 0.000000 3.299552 5.487564 6.487205 2.484254 4.826753 3.658621 3.678120 2.564100 1.508584 4.420460 3.104902 5.160529 3.704610 4.909222 6.676940 0.000000 3.803092 6.712419 7.565119 3.533040 5.536103 3.695292 4.054464 3.680958 2.516654 5.628172 4.379385 6.237033 4.568943 5.822965 7.841895 1.355754 0.000000 2.986080 5.919066 6.206861 2.139560 4.158078 2.725636 4.187760 2.169943 1.106082 4.574549 3.469667 4.798352 2.612958 4.031707 6.818352 2.157211 2.629031 0.000000 4.578125 2.826507 4.491534 2.919750 5.236518 5.585506 4.933039 2.209740 2.788355 2.170045 1.092306 3.449187 3.472189 3.985483 4.216851 2.942738 4.262121 3.859005 0.000000 4.959171 5.277079 4.670751 3.623631 5.548565 4.732265 6.298133 2.174793 2.723588 3.877392 3.460010 3.393463 1.095185 2.173017 5.691426 3.945582 4.554657 2.332838 4.372261 0.000000 7.099717 4.498935 2.832732 5.457791 7.370944 7.142829 8.355968 3.474735 4.735057 3.452107 3.985736 2.177001 2.201383 1.092349 4.227647 5.828425 6.625683 4.719718 5.077744 2.527320 0.000000 9.083805 2.122224 2.122557 7.222303 9.382105 9.830727 9.693685 5.336047 6.752722 3.036552 4.336306 3.034418 5.329691 4.342541 1.103236 7.148169 8.231031 7.465328 4.803735 6.346980 4.810403 0.000000 8.717246 2.121740 2.122614 6.883172 8.658647 9.588352 9.397649 5.354326 6.773579 3.048927 4.352328 3.045324 5.341374 4.352718 1.102862 7.438082 8.664828 7.494365 4.810876 6.356841 4.818114 1.841234 0.000000 3.769528 5.016458 6.385187 2.840352 5.163303 4.470250 3.811584 2.877838 2.229193 4.176141 2.879507 5.163791 4.190758 5.208921 6.328534 1.097710 2.133145 3.124026 2.374861 4.662095 6.216026 6.744213 7.068001 0.000000 4.557962 7.245938 8.271507 4.429420 6.334552 4.524241 4.462836 4.584263 3.518644 6.294809 5.073447 7.003973 5.529945 6.707704 8.424087 2.140709 1.095047 3.722441 4.801880 5.578866 7.529571 8.713479 9.277437 2.481627 0.000000 3.884298 7.367555 7.932915 3.824990 5.593796 3.314907 4.393839 3.997858 2.773197 6.165969 4.968533 6.570774 4.609125 5.930175 8.390156 2.147077 1.096930 2.419338 5.029341 4.332384 6.601115 8.817010 9.211821 3.119191 1.866997 0.000000 2.299752 6.697113 7.359344 2.341274 1.003351 3.224894 3.445205 4.265178 3.719937 5.730024 4.789896 6.191411 4.857425 5.836084 7.662789 4.765343 5.626557 3.888025 4.796374 4.904329 6.533729 8.626381 7.828201 5.102020 6.511974 5.692394 0.000000 C10H10O6S 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 0 248.16839999999985 AuxInfo=1/0/N:17,16,13,14,11,15,8,9,12,10,5,6,7,3,2,4,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.1,13.1/rA:27SOOOOO1O1C3CC3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;s1;s1;s1;s1;;s4s8;s2;s8s10;s3s10;s8;s12s13;s2s3;s9;s16;s9;s11;s13;s14;s15;s15;s16;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8882086 0.1895404 0.1839991 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= 8001 NPrTT= 40856 LenC2= 6953 LenP2D= 22531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.44D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1234.51253733108 -1234.70873358293 -0.196196251842 -1233.93181239065 0.776921192278 -1234.51628127607 -0.584468885422 -1235.08325420379 -0.566972927725 -1235.10147089228 -0.018216688481 -1235.13066548791 -0.029194595637 -1235.13537091726 -0.004705429349 -1235.13648797463 -0.001117057371 -1235.13685535012 -0.000367375486 -1235.13692402555 -0.000068675429 -1235.13692854876 -0.000004523207 -1235.13707710421 -0.000148555459 -1235.13707597883 0.000001125382 -1235.13707731850 -0.000001339669 -1235.13707743913 -0.000000120630 -1235.13707761948 -0.000000180347 -1235.13707762968 -0.000000010202 -1235.13707763133 -0.000000001653 -1235.13707763141 -0.000000000078 -1235.13707763141 0.000000000001 -1235.13707763143 -0.000000000018 -1235.13707763 22 1.230346187734e+03 -5.540711500703e+03 1.757407171370e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 402653184 MDV= 208439718 LenX= 208439718 LenY= 208400073 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022950. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.04D-14 1.19D-09 XBig12= 1.55D+03 3.05D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.04D-14 1.19D-09 XBig12= 3.51D+02 4.38D+00. 81 vectors produced by pass 2 Test12= 1.04D-14 1.19D-09 XBig12= 2.15D+00 1.90D-01. 81 vectors produced by pass 3 Test12= 1.04D-14 1.19D-09 XBig12= 5.81D-03 1.47D-02. 70 vectors produced by pass 4 Test12= 1.04D-14 1.19D-09 XBig12= 1.89D-06 1.46D-04. 11 vectors produced by pass 5 Test12= 1.04D-14 1.19D-09 XBig12= 2.21D-10 1.26D-06. 3 vectors produced by pass 6 Test12= 1.04D-14 1.19D-09 XBig12= 3.74D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 408 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.069 -12.997 127.069 6.806 6.734 135.453 619.264 -41.644 258.042 37.926 42.928 339.082 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1437.700S 2017-07-18T10:22:43.000+02:00 -88.34286 -18.83422 -18.83077 -18.82679 -18.81985 -18.80862 -18.80729 -10.03679 -9.99554 -9.99292 -9.98971 -9.94797 -9.93869 -9.93767 -9.93560 -9.92844 -9.91925 -7.93163 -5.95121 -5.95061 -5.94907 -1.05094 -1.03317 -0.96792 -0.94218 -0.93720 -0.92330 -0.81376 -0.75002 -0.71645 -0.71076 -0.66548 -0.63893 -0.61198 -0.59017 -0.57249 -0.53121 -0.51374 -0.49369 -0.48453 -0.48085 -0.47284 -0.47261 -0.43971 -0.42892 -0.42415 -0.41318 -0.40533 -0.39249 -0.38155 -0.37830 -0.36528 -0.35392 -0.34461 -0.33810 -0.33721 -0.33293 -0.30569 -0.29885 -0.29647 -0.28811 -0.28344 -0.26987 -0.26348 -0.25554 -0.24309 -0.20699 -0.15753 -0.10415 -0.07061 -0.06066 -0.04179 -0.03316 0.00625 0.02112 0.03169 0.04370 0.05086 0.06968 0.08275 0.08958 0.09376 0.10118 0.10882 0.11405 0.13353 0.15146 0.15893 0.16205 0.17561 0.18318 0.20342 0.21439 0.22206 0.22790 0.23228 0.24655 0.25281 0.26490 0.27514 0.28605 0.29350 0.30007 0.30621 0.31514 0.32130 0.33452 0.35292 0.35792 0.36707 0.38006 0.38336 0.38476 0.38869 0.39683 0.41284 0.41663 0.42322 0.43666 0.45613 0.47304 0.48362 0.49189 0.50476 0.52870 0.54015 0.55380 0.57428 0.58920 0.59250 0.59795 0.60641 0.61714 0.61867 0.63884 0.66350 0.67497 0.72242 0.72871 0.73381 0.73952 0.74120 0.75669 0.77654 0.79325 0.80133 0.80299 0.81888 0.83747 0.85446 0.87800 0.89623 0.90337 0.92650 0.94250 0.96097 0.98994 1.00751 1.01899 1.03570 1.06236 1.08738 1.10730 1.12925 1.15623 1.17667 1.19891 1.27949 1.29159 1.32461 1.36420 1.38776 1.40862 1.47958 1.71396 1.72405 1.73925 4.99961 5.00692 5.04330 7.09382 22.25209 22.41447 22.43917 22.49976 22.53892 22.58358 22.63836 22.66922 22.68457 22.75225 41.34749 41.37360 41.38751 41.48723 41.50804 41.52184 191.29052 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 27 S O O O O O O C C C C C C C C C C H H H H H H H H H H 1.194449 -0.261781 -0.253849 -0.443002 -0.544806 -0.482697 -0.449586 0.587784 -0.329026 0.199799 -0.450399 0.173038 -0.441767 -0.320931 -0.202461 -0.032491 -0.551577 0.254110 0.269691 0.243122 0.258769 0.243834 0.244826 0.241905 0.227331 0.230546 0.395170 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O O O C C C C C C C C C C 1.194449 -0.261781 -0.253849 -0.443002 -0.149636 -0.482697 -0.449586 0.587784 -0.074916 0.199799 -0.180707 0.173038 -0.198644 -0.062162 0.286199 0.209414 -0.093701 0.00000 2.54103301e+00 5.57589768e-01 3.57306946e-01 2.92068730e+02 -1.29966944e+01 1.27068810e+02 6.80637432e+00 6.73374921e+00 1.35453084e+02 -15.0819 -0.0011 0.0007 0.0017 0.6418 4.9852 6.7751 21.2204 40.9403 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 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|A|A|A -14.5100 21.1312 40.8408 45.3797 59.7638 70.5606 117.3193 127.8032 155.2089 177.1454 188.6007 221.7635 259.9486 276.6753 314.5018 323.8484 329.1505 362.2744 369.6306 411.8849 423.8491 457.5173 480.1577 553.7691 569.1367 595.7410 619.8646 673.3272 683.3528 722.5733 768.6650 793.5257 805.4841 829.3370 838.5837 865.4797 873.2601 907.3574 934.7367 958.5453 972.2052 979.9720 989.1738 996.2337 1064.2958 1064.4706 1102.6936 1116.6157 1120.3619 1155.9985 1190.5223 1240.2982 1259.3553 1283.4887 1286.7454 1314.7860 1365.4413 1403.0727 1439.7952 1447.2522 1473.6229 1486.5246 1605.5222 1622.0265 1651.8391 3021.0671 3027.3933 3097.5536 3101.9097 3126.0197 3147.7052 3183.5710 3187.0986 3208.2833 3458.4539 2.2769 5.8753 10.5047 8.2103 6.8922 3.6393 3.7499 4.6689 3.7732 3.8753 4.3256 5.1228 4.1318 2.1871 10.1627 4.6352 6.8007 5.1807 5.5653 3.9916 3.1138 4.0248 10.7491 7.7877 9.5382 4.6257 5.5746 3.5389 5.5432 4.1690 5.7168 3.6553 2.2424 2.4092 8.3236 6.0648 1.6641 2.6567 1.3799 2.3173 1.3378 3.4388 9.0858 1.2468 3.6011 1.4815 1.2328 1.7669 1.0368 1.7622 1.7490 1.5082 2.7089 1.2007 1.3944 1.5624 1.2812 3.0173 1.2713 4.4454 2.3583 1.3006 7.7639 8.2142 4.4990 1.0535 1.0865 1.0606 1.1192 1.0944 1.0902 1.0935 1.0957 1.1146 1.0655 0.0003 0.0015 0.0103 0.0100 0.0145 0.0107 0.0304 0.0449 0.0536 0.0716 0.0907 0.1484 0.1645 0.0986 0.5923 0.2864 0.4341 0.4006 0.4480 0.3990 0.3296 0.4964 1.4601 1.4071 1.8203 0.9673 1.2620 0.9453 1.5251 1.2825 1.9901 1.3561 0.8572 0.9763 3.4487 2.6766 0.7477 1.2887 0.7104 1.2545 0.7450 1.9458 5.2379 0.7291 2.4033 0.9891 0.8832 1.2980 0.7668 1.3875 1.4605 1.3670 2.5313 1.1653 1.3603 1.5913 1.4074 3.4997 1.5527 5.4859 3.0174 1.6933 11.7913 12.7330 7.2327 5.6652 5.8668 5.9959 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