Gaussian 09 GINC-KIMIK2026 CBGUSER 000208083 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.17809999999997 0 1 AuxInfo=1/0/N:9,10,7,11,13,12,6,4,8,5,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3/rA:30SONCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s4;s5;s6;s6;s8;s1s8;s1s11;s4;s5;s6;s3;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s2;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12453.inp" -scrdir="/scratch/" chk=000208083.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208083 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 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R29 R30 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 12 13 5 28 4 6 17 5 7 14 8 15 9 10 16 18 19 20 11 12 21 22 23 24 25 26 13 27 29 30 1.7381 1.7423 1.4277 0.9913 1.486 1.4943 1.0241 1.5694 1.5342 1.1232 1.5092 1.1186 1.5357 1.5375 1.1224 1.0951 1.096 1.1008 1.452 1.3635 1.0944 1.0953 1.0976 1.099 1.0949 1.0949 1.3579 1.0851 1.0745 1.0755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 12 5 4 4 6 3 3 3 5 5 7 2 2 2 4 4 8 3 3 3 9 9 10 4 4 4 18 18 19 5 5 11 6 6 6 21 21 22 6 6 6 24 24 25 8 8 13 1 1 8 1 1 11 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 28 6 17 17 5 7 14 7 14 14 4 8 15 8 15 15 9 10 16 10 16 16 18 19 20 19 20 20 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 13 27 27 8 29 29 11 30 30 93.2381 110.7336 115.5981 111.1014 111.5626 107.6766 114.3691 107.7547 109.3065 108.805 108.8004 112.7134 109.6996 101.7167 111.2287 111.536 109.5416 107.2231 113.6739 107.8153 110.3927 108.8364 108.7739 111.6755 112.165 110.8785 107.3876 107.4248 107.0544 121.3102 125.5001 113.1648 111.0931 112.177 110.9152 107.638 107.8244 106.9796 111.4078 111.1225 112.005 107.5535 107.4305 107.0829 113.4849 120.4744 126.0373 110.0972 121.1158 128.7869 110.0137 121.266 128.7199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 13 13 12 12 28 28 28 6 6 6 17 17 17 4 4 4 17 17 17 3 3 3 7 7 7 14 14 14 3 3 3 5 5 5 14 14 14 2 2 4 4 15 15 3 3 3 10 10 10 16 16 16 3 3 3 9 9 9 16 16 16 5 5 12 12 5 5 11 11 8 8 27 27 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 13 13 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 29 11 30 4 8 15 5 7 14 5 7 14 9 10 16 9 10 16 2 8 15 2 8 15 2 8 15 18 19 20 18 19 20 18 19 20 11 12 11 12 11 12 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 27 13 27 1 29 1 29 1 30 1 30 0.1929 -179.6823 0.0302 179.8091 -37.5844 86.9435 -157.1374 157.7847 -80.5268 40.5727 -73.7763 47.9123 169.0117 -160.6717 77.0358 -43.6281 71.117 -51.1754 -171.8393 -7.7608 -131.4461 105.9335 -132.5465 103.7682 -18.8522 108.7665 -14.9188 -137.5392 179.7085 -59.6846 59.9407 -59.5017 61.1053 -179.2695 59.1882 179.7952 -60.5796 6.6486 -175.2931 132.0333 -49.9084 -104.204 73.8543 174.2834 -65.19 54.3734 -61.4025 59.1242 178.6875 57.9119 178.4386 -61.9981 -57.4996 -177.416 62.8628 -178.0239 62.0597 -57.6615 62.6239 -57.2925 -177.0137 178.6782 -0.6884 0.3976 -178.9691 -178.5533 1.3096 -0.3576 179.5052 -0.2371 -179.9949 179.0879 -0.6699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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 30 30 30 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= 6786 NPrTT= 33219 LenC2= 6251 LenP2D= 20699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.62D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00207 0.00284 0.00295 0.00332 0.00420 0.00663 0.01418 0.01845 0.02043 0.02163 0.02294 0.02594 0.03254 0.03828 0.04377 0.04679 0.04779 0.05011 0.05353 0.05405 0.05473 0.05526 0.05528 0.05553 0.05627 0.05995 0.06252 0.06517 0.08253 0.12675 0.13766 0.14053 0.15627 0.15871 0.15925 0.15992 0.16007 0.16025 0.16036 0.16058 0.16111 0.16169 0.16484 0.18060 0.18241 0.18531 0.21664 0.22210 0.22996 0.24207 0.24535 0.24929 0.25394 0.28655 0.29102 0.29225 0.29315 0.30551 0.31238 0.31353 0.31616 0.31960 0.33002 0.33473 0.33752 0.33916 0.34041 0.34172 0.34225 0.34279 0.34293 0.34349 0.35064 0.35400 0.36564 0.36673 0.37751 0.40642 0.43585 0.44875 0.49019 0.50779 0.52464 RFO step: Lambda=-1.23969592D-07. 1 2 3 0.00168850 0.00000106 0.00000000 0.00000042 0.00000007 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 R26 R27 R28 R29 R30 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 A47 A48 A49 A50 A51 A52 A53 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.39354 3.39920 2.75510 1.92684 2.81990 2.82291 1.94707 2.99811 2.91065 2.09219 2.85852 2.10687 2.91497 2.93024 2.09408 2.08789 2.09359 2.08647 2.73997 2.61973 2.08699 2.09341 2.08633 2.08799 2.09011 2.09213 2.61223 2.06391 2.05859 2.05682 1.56773 1.76199 2.06509 1.95860 1.94442 1.87002 1.99178 1.87143 1.94024 1.86895 1.91608 1.87886 1.91362 1.92733 1.95806 1.87495 1.91064 1.89659 1.98686 1.85142 1.93935 1.89395 1.89174 1.92946 1.92988 1.94742 1.87863 1.88904 1.88728 2.14395 2.17535 1.96343 1.93286 1.93288 1.93469 1.87835 1.89516 1.88819 1.94456 1.93105 1.93130 1.88070 1.88993 1.88426 1.98585 2.13243 2.16379 1.95968 2.07518 2.24808 1.94807 2.07653 2.25843 0.00360 -3.11618 -0.00129 3.12337 0.51586 2.65042 -1.52606 2.29282 -1.83461 0.29134 -1.68802 0.46773 2.59369 -2.99484 1.11710 -0.96152 0.97972 -1.19153 3.01304 -0.59593 -2.70278 1.47983 -2.78307 1.39327 -0.70731 1.40721 -0.69963 -2.80022 -3.07265 -0.99395 1.10732 -0.95533 1.12337 -3.05854 1.10936 -3.09513 -0.99386 -0.73319 2.44331 1.35345 -1.75323 -2.84998 0.32652 3.08804 -1.11269 0.98330 -0.99604 1.08642 -3.10078 1.08222 -3.11850 -1.02252 -1.00408 -3.09593 1.09960 3.13103 1.03918 -1.04847 1.05144 -1.04041 -3.12806 -3.10648 0.08394 0.00403 -3.08873 3.10491 -0.06120 -0.00494 3.11213 -0.00122 -3.12364 3.09053 -0.03189 0.00009 0.00004 0.00011 -0.00005 -0.00002 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0.00029 -0.00025 -0.00028 -0.00025 -0.00018 -0.00021 -0.00018 -0.00010 -0.00009 -0.00011 -0.00016 -0.00015 -0.00016 -0.00011 -0.00010 -0.00011 -0.00008 -0.00006 -0.00007 -0.00009 -0.00007 -0.00009 0.00004 0.00004 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00035 0.00039 0.00035 0.00039 0.00035 0.00039 0.00007 0.00006 0.00006 0.00008 0.00006 0.00006 0.00007 0.00005 0.00006 -0.00027 -0.00028 -0.00029 -0.00025 -0.00026 -0.00027 -0.00025 -0.00026 -0.00027 -0.00006 -0.00004 -0.00009 -0.00008 0.00007 -0.00002 0.00011 0.00002 0.00004 0.00000 0.00002 -0.00001 0.00021 0.00018 0.00020 0.00006 -0.00004 -0.00008 -0.00001 0.00025 -0.00001 0.00001 -0.00008 -0.00006 0.00003 0.00010 -0.00003 0.00001 0.00001 -0.00003 -0.00008 -0.00006 -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 0.00000 0.00003 0.00002 0.00002 -0.00001 -0.00008 -0.00004 0.00004 0.00002 0.00000 0.00031 -0.00006 0.00000 -0.00006 -0.00012 -0.00007 0.00005 0.00013 -0.00019 -0.00008 0.00007 0.00000 0.00004 -0.00024 0.00005 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0.00003 0.00013 -0.00003 0.00000 0.00001 -0.00004 -0.00009 -0.00007 -0.00002 0.00000 -0.00002 -0.00006 -0.00005 -0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00010 -0.00001 0.00007 0.00002 0.00002 0.00030 -0.00007 0.00003 -0.00007 -0.00012 -0.00006 0.00006 0.00011 -0.00018 -0.00006 0.00006 0.00001 0.00003 -0.00023 0.00007 0.00007 0.00001 0.00007 -0.00023 -0.00002 0.00013 0.00007 0.00010 -0.00004 0.00011 -0.00008 -0.00002 -0.00016 -0.00010 0.00014 0.00002 0.00012 -0.00002 -0.00021 0.00019 -0.00020 0.00019 -0.00001 0.00005 0.00009 0.00025 -0.00032 0.00005 -0.00021 0.00016 -0.00004 -0.00003 0.00007 0.00021 0.00017 0.00023 0.00015 -0.00113 -0.00110 -0.00113 -0.00142 -0.00134 -0.00144 -0.00129 -0.00121 -0.00131 -0.00005 0.00000 0.00001 -0.00017 -0.00012 -0.00012 0.00182 0.00169 0.00167 0.00176 0.00162 0.00161 0.00194 0.00181 0.00179 0.00036 0.00029 0.00031 0.00064 0.00057 0.00059 0.00041 0.00034 0.00036 0.00030 -0.00028 0.00041 -0.00017 0.00045 -0.00013 0.00129 0.00114 0.00114 0.00106 0.00092 0.00092 0.00119 0.00104 0.00105 -0.00037 -0.00060 -0.00065 -0.00029 -0.00052 -0.00058 -0.00038 -0.00061 -0.00067 0.00028 -0.00036 0.00079 0.00015 -0.00006 -0.00003 -0.00059 -0.00055 -0.00061 -0.00051 0.00005 0.00015 3.39379 3.39939 2.75534 1.92686 2.81984 2.82283 1.94706 2.99833 2.91064 2.09221 2.85841 2.10681 2.91500 2.93037 2.09405 2.08790 2.09360 2.08644 2.73988 2.61965 2.08697 2.09340 2.08630 2.08792 2.09007 2.09212 2.61226 2.06393 2.05861 2.05681 1.56763 1.76198 2.06517 1.95861 1.94445 1.87031 1.99170 1.87146 1.94017 1.86883 1.91603 1.87892 1.91372 1.92715 1.95801 1.87501 1.91065 1.89662 1.98663 1.85148 1.93942 1.89396 1.89180 1.92923 1.92986 1.94755 1.87871 1.88914 1.88724 2.14406 2.17527 1.96342 1.93270 1.93278 1.93483 1.87837 1.89528 1.88817 1.94435 1.93124 1.93110 1.88089 1.88992 1.88431 1.98595 2.13268 2.16348 1.95973 2.07497 2.24824 1.94804 2.07650 2.25849 0.00381 -3.11600 -0.00106 3.12351 0.51473 2.64932 -1.52719 2.29140 -1.83595 0.28990 -1.68931 0.46652 2.59238 -2.99489 1.11710 -0.96151 0.97954 -1.19165 3.01292 -0.59411 -2.70109 1.48150 -2.78131 1.39490 -0.70570 1.40915 -0.69783 -2.79842 -3.07229 -0.99366 1.10763 -0.95469 1.12394 -3.05795 1.10977 -3.09478 -0.99350 -0.73289 2.44304 1.35386 -1.75340 -2.84953 0.32639 3.08932 -1.11155 0.98444 -0.99498 1.08734 -3.09986 1.08341 -3.11746 -1.02147 -1.00445 -3.09653 1.09895 3.13074 1.03866 -1.04905 1.05106 -1.04102 -3.12873 -3.10621 0.08358 0.00481 -3.08858 3.10484 -0.06123 -0.00553 3.11158 -0.00183 -3.12415 3.09059 -0.03173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000020 0.006238 0.001689 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.122012e-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 R29 R30 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 12 13 5 28 4 6 17 5 7 14 8 15 9 10 16 18 19 20 11 12 21 22 23 24 25 26 13 27 29 30 1.7958 1.7988 1.4579 1.0196 1.4922 1.4938 1.0303 1.5865 1.5402 1.1071 1.5127 1.1149 1.5425 1.5506 1.1081 1.1049 1.1079 1.1041 1.4499 1.3863 1.1044 1.1078 1.104 1.1049 1.106 1.1071 1.3823 1.0922 1.0894 1.0884 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 A47 A48 A49 A50 A51 A52 A53 12 5 4 4 6 3 3 3 5 5 7 2 2 2 4 4 8 3 3 3 9 9 10 4 4 4 18 18 19 5 5 11 6 6 6 21 21 22 6 6 6 24 24 25 8 8 13 1 1 8 1 1 11 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 28 6 17 17 5 7 14 7 14 14 4 8 15 8 15 15 9 10 16 10 16 16 18 19 20 19 20 20 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 13 27 27 8 29 29 11 30 30 89.8241 100.9547 118.321 112.2194 111.4073 107.144 114.1204 107.2252 111.1677 107.083 109.7835 107.6508 109.6421 110.428 112.1887 107.4269 109.4718 108.6665 113.8385 106.0785 111.1168 108.5154 108.3884 110.5502 110.5739 111.5792 107.6378 108.2338 108.1333 122.8394 124.6381 112.4964 110.7449 110.7459 110.8494 107.6215 108.5845 108.1854 111.4152 110.6408 110.6556 107.7563 108.2851 107.9603 113.7811 122.179 123.9762 112.2813 118.899 128.8055 111.6165 118.9766 129.3983 -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 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 13 13 12 12 28 28 28 6 6 6 17 17 17 4 4 4 17 17 17 3 3 3 7 7 7 14 14 14 3 3 3 5 5 5 14 14 14 2 2 4 4 15 15 3 3 3 10 10 10 16 16 16 3 3 3 9 9 9 16 16 16 5 5 12 12 5 5 11 11 8 8 27 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 12 12 13 13 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 29 11 30 4 8 15 5 7 14 5 7 14 9 10 16 9 10 16 2 8 15 2 8 15 2 8 15 18 19 20 18 19 20 18 19 20 11 12 11 12 11 12 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 27 13 27 1 29 1 29 1 30 1 0.206 -178.5438 -0.0741 178.9557 29.5569 151.858 -87.4366 131.3691 -105.1155 16.6927 -96.7163 26.7991 148.6074 -171.5918 64.005 -55.0911 56.1337 -68.2695 172.6344 -34.1444 -154.8577 84.7878 -159.4581 79.8286 -40.5259 80.6272 -40.0861 -160.4406 -176.0499 -56.9491 63.4449 -54.7363 64.3645 -175.2415 63.5615 -177.3377 -56.9437 -42.0086 139.9914 77.5471 -100.4529 -163.2918 18.7082 176.9314 -63.7523 56.3388 -57.0688 62.2474 -177.6615 62.0068 -178.677 -58.5858 -57.5295 -177.3836 63.0025 179.3949 59.5407 -60.0731 60.2432 -59.611 -179.2248 -177.9882 4.8095 0.2308 -176.9714 177.898 -3.5066 -0.2833 178.3121 -0.0698 -178.9714 177.0746 -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|-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 0 0 0 182.17809999999997 AuxInfo=1/0/N:9,10,7,11,13,12,6,4,8,5,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3/rA:30SONCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s4;s5;s6;s6;s8;s1s8;s1s11;s4;s5;s6;s3;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s2;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.883115 0.000000 5.916263 2.580375 0.000000 4.699391 2.496281 1.486038 0.000000 4.028949 1.427683 2.467281 1.569361 0.000000 6.730069 3.985637 1.494326 2.521941 3.819124 0.000000 5.320316 3.648996 2.538385 1.534178 2.531532 3.285230 0.000000 2.551176 2.401777 3.634598 2.540814 1.509186 4.752629 3.453316 0.000000 7.786558 4.505766 2.439354 3.790995 4.785895 1.535724 4.696624 5.742951 0.000000 7.630340 5.102007 2.538112 3.242717 4.711080 1.537510 3.289804 5.730311 2.523471 0.000000 2.549278 2.751042 4.541810 3.758905 2.581381 5.637080 4.850847 1.452006 6.358151 6.817831 0.000000 1.738077 3.708553 4.426723 3.084304 2.554698 5.324061 3.591114 1.363454 6.509661 6.097042 2.350510 0.000000 1.742264 4.103663 5.695363 4.778455 3.760135 6.652003 5.751683 2.350263 7.430176 7.800056 1.357917 2.529525 0.000000 4.200860 3.151088 2.118424 1.123157 2.204709 2.625249 2.173893 2.521653 3.939917 3.437640 3.668675 2.749105 4.458750 0.000000 4.471633 1.984497 3.131631 2.236754 1.118623 4.538416 2.552229 2.158319 5.531950 5.184648 3.201669 2.974709 4.310221 3.054598 0.000000 6.190868 4.289753 2.125834 2.648412 3.957925 1.122426 3.533806 4.550628 2.175170 2.175910 5.386895 4.941048 6.228406 2.257741 4.825673 0.000000 6.602102 2.719755 1.024138 2.086385 2.790207 2.099228 2.695355 4.182400 2.749941 2.720076 5.090962 5.044492 6.327794 2.981870 3.130354 2.994400 0.000000 4.749009 4.115903 3.483460 2.189487 2.781847 4.231467 1.095052 3.292821 5.681565 4.247582 4.743476 3.062745 5.448157 2.519990 2.656127 4.281020 3.719664 0.000000 6.029788 3.696104 2.834314 2.196265 2.802646 3.750854 1.095974 3.976599 4.989355 3.631282 5.304259 4.296814 6.316381 3.106981 2.450869 4.259747 2.576977 1.765669 0.000000 6.039410 4.525128 2.818744 2.183868 3.503977 3.046015 1.100821 4.356785 4.519336 2.613658 5.739985 4.364696 6.583002 2.520127 3.638135 3.266846 3.012076 1.770000 1.766531 0.000000 8.470995 5.547505 3.406857 4.639413 5.750630 2.183085 5.453256 6.603402 1.094397 2.790814 7.211281 7.257468 8.194193 4.613599 6.529645 2.504358 3.764780 6.407439 5.824976 5.101079 0.000000 8.472278 4.677060 2.751537 4.214460 5.097821 2.197279 4.955647 6.246407 1.095313 2.789308 6.876769 7.107028 8.048344 4.611417 5.677651 3.107216 2.643528 6.012543 5.011115 4.811066 1.767438 0.000000 7.457134 4.131380 2.645845 3.936076 4.639668 2.183255 5.110526 5.456340 1.097585 3.485719 5.833643 6.342985 6.893323 4.018675 5.489481 2.529978 3.071232 6.023968 5.436081 5.126005 1.771376 1.762544 0.000000 7.181736 5.189687 2.803577 2.980898 4.508382 2.192120 2.607199 5.438523 3.490377 1.099042 6.672360 5.600011 7.570266 3.135671 4.871293 2.542802 3.022807 3.437061 3.064224 1.704114 3.809545 3.797541 4.343320 0.000000 8.316081 6.058815 3.481418 4.183970 5.684176 2.185409 4.250916 6.588059 2.797240 1.094896 7.630490 6.870434 8.538192 4.171907 6.225794 2.501750 3.745103 5.124067 4.668063 3.451183 2.618771 3.161016 3.808606 1.769897 0.000000 8.337989 5.283105 2.850814 3.726823 5.040637 2.196381 3.620248 6.248681 2.775582 1.094850 7.329222 6.733962 8.413775 4.187335 5.346919 3.105749 2.622475 4.652108 3.631475 3.038066 3.132610 2.592880 3.786186 1.768468 1.761185 0.000000 3.611585 2.396921 4.542718 4.077023 2.809038 5.699308 5.288084 2.209922 6.185818 6.979164 1.085067 3.351833 2.180592 4.159752 3.407578 5.584043 4.984062 5.360630 5.600503 6.190504 7.086567 6.605594 5.544687 6.983339 7.810683 7.387172 0.000000 5.179660 0.991322 2.227980 2.552327 2.005765 3.433113 3.929868 2.823109 3.748283 4.735194 3.047712 4.082606 4.346988 3.016075 2.820268 3.690192 2.565383 4.525623 4.116044 4.632923 4.757701 4.019812 3.237990 4.990979 5.595841 4.987790 2.629851 0.000000 2.470961 4.283958 4.508384 3.050100 2.939165 5.276247 3.119004 2.202046 6.619190 5.791600 3.394097 1.074496 3.576700 2.699817 3.189966 4.898179 5.089027 2.368615 3.901542 3.768858 7.310965 7.204608 6.626908 5.130053 6.536421 6.443476 4.348508 4.663345 0.000000 2.477307 4.896064 6.609411 5.791147 4.742549 7.534134 6.815784 3.394213 8.194289 8.751634 2.197159 3.577715 1.075453 5.450240 5.280582 7.081047 7.242102 6.523105 7.363601 7.641099 8.931192 8.823256 7.560176 8.574369 9.458540 9.370378 2.669279 5.079464 4.601988 0.000000 1.3610172 0.3203822 0.3015203 -9.93316 -9.91558 -9.91343 -9.90219 -9.89423 -9.88733 -9.88359 -9.87958 -7.71193 -5.73373 -5.72805 -5.72371 -0.92742 -0.82872 -0.81706 -0.71990 -0.68660 -0.66392 -0.65801 -0.62149 -0.60107 -0.54561 -0.53301 -0.51129 -0.49080 -0.46158 -0.44656 -0.42415 -0.40407 -0.39768 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4.208153 5.147285 2.194810 4.891756 6.506644 1.107782 2.826290 7.011368 7.613971 8.350618 4.587486 5.411750 3.095725 2.515922 5.966196 4.892620 4.755003 1.785381 0.000000 8.476373 3.823023 2.697057 4.078888 4.601914 2.193299 5.231505 5.871146 1.104036 3.515647 6.152106 7.132124 7.524480 4.325324 5.054739 2.504112 2.954598 6.179791 5.365021 5.377677 1.793252 1.791501 0.000000 7.040508 4.918054 2.821036 2.887659 4.431240 2.208254 3.108630 5.106060 3.519629 1.104915 5.357035 5.998543 6.361213 2.497144 5.051642 2.529192 3.236664 3.805540 3.894649 2.445798 3.803440 3.840554 4.372591 0.000000 8.532557 5.661051 3.498153 4.165823 5.585164 2.199289 4.676730 6.422530 2.804118 1.106040 6.521738 7.486841 7.624355 3.815763 6.237685 2.514031 3.852756 5.497790 5.287564 4.071329 2.581059 3.189427 3.808648 1.785932 0.000000 8.332282 5.410512 2.851582 3.590458 5.082273 2.200280 3.677108 6.129217 2.809055 1.107108 6.621945 7.028722 7.761830 3.693862 5.442251 3.099168 2.746270 4.649931 4.007471 2.998765 3.130706 2.631758 3.832176 1.792794 1.790023 0.000000 3.700390 2.747041 4.227917 3.436355 2.874296 4.625653 4.637328 2.232007 5.730620 5.503349 1.092173 3.379878 2.188864 2.883367 3.907490 3.868281 5.165002 4.547884 5.376062 5.276284 6.271535 6.556097 5.524495 5.126440 6.034808 6.367444 0.000000 5.827226 1.019637 1.846077 2.281111 1.931379 2.761339 3.663479 3.195804 3.292917 4.164051 3.718295 4.426732 5.084477 2.764939 2.482974 2.724984 2.479673 4.294875 3.834503 4.344747 4.219969 3.818948 2.851063 4.388394 4.927608 4.630354 3.390732 0.000000 2.510445 4.161451 5.149722 3.867278 2.956033 6.406724 3.673518 2.236364 7.580229 6.950922 3.416533 1.089360 3.597522 4.263081 2.660424 6.397239 5.412080 2.948780 3.774657 4.665239 8.507031 7.837762 7.524801 6.390485 7.933170 7.238810 4.394592 4.845813 0.000000 2.513407 5.108479 6.599691 5.449980 4.798299 7.071755 6.152064 3.429803 8.320049 7.650556 2.237281 3.596611 1.088423 4.854544 5.575629 6.342975 7.453678 5.587424 6.933051 6.778121 8.829898 9.102967 8.191922 6.997180 8.165047 8.492973 2.684444 5.907672 4.631198 0.000000 1.5252958 0.3019127 0.2915455 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 33219 LenC2= 6245 LenP2D= 20667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.63D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -918.079676516416 -918.151811503629 -0.072134987212 -918.436028128369 -0.284216624741 -918.446214561514 -0.010186433145 -918.469755890754 -0.023541329239 -918.470364440483 -0.000608549729 -918.470391167940 -0.000026727457 -918.470405723433 -0.000014555493 -918.470407104736 -0.000001381303 -918.470222391905 0.000184712831 -918.470222725506 -0.000000333601 -918.470222663494 0.000000062012 -918.470222749181 -0.000000085688 -918.470222752473 -0.000000003291 -918.470222752615 -0.000000000142 -918.470222752626 -0.000000000011 -918.470222752630 -0.000000000004 -918.470222753 17 9.154241985532e+02 -3.983424182764e+03 1.236667493067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03004798e+00 3.47731802e-01 -4.04930883e-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 28 29 30 16 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033043434 0.030939174 -0.026666141 0.000073092 -0.013135051 0.023517498 0.003733851 0.019105832 -0.006241094 -0.002453409 -0.001457141 0.001896704 0.005775321 -0.004501611 -0.006381431 0.002548977 -0.002110504 0.007336280 -0.004350989 0.004680192 -0.008002108 -0.002470783 -0.013682129 0.018834950 0.001501010 0.006046397 0.003137822 -0.000770324 0.005063787 -0.006801125 -0.023017989 -0.016409505 0.002369099 -0.003565821 -0.000147731 -0.003635587 0.007306112 0.003331773 0.006160868 -0.003554580 -0.009917980 0.003194965 -0.002798357 0.008413105 -0.002763244 -0.001523708 -0.009076942 0.001649305 -0.002012150 -0.005179044 0.002262169 0.006417685 0.000253967 -0.004348104 -0.000465158 -0.007044757 0.002706258 0.003305537 -0.000585707 -0.003288632 -0.006102532 0.005071888 -0.000182521 -0.003109857 -0.007237147 -0.001475557 0.003910451 0.001149874 0.002062243 -0.003050551 0.002402659 -0.000748051 -0.005179331 0.005857014 0.000265242 -0.002488162 -0.007553819 0.002840984 0.000873184 -0.001494221 0.003575389 -0.006965189 0.001916755 -0.005620085 -0.001713624 0.001820273 -0.009200733 0.007103860 0.003480599 0.003544639 0.033043434 0.008701143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.495902552550 -918.495927038523 -0.000024485974 -918.495926554709 0.000000483814 -918.495927281479 -0.000000726770 -918.495927296190 -0.000000014711 -918.495927303964 -0.000000007774 -918.495927304053 -0.000000000089 -918.495927304073 -0.000000000020 -918.495927304098 -0.000000000025 -918.495927304 9 9.147685950988e+02 -3.964025892066e+03 1.227341325512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 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 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 -88.109517 -18.725644 -14.000960 -9.943647 -9.942730 -9.937841 -9.921602 -9.919681 -9.908774 -9.900479 -9.894150 -9.893109 -9.892693 -7.711067 -5.732924 -5.728118 -5.722835 -0.906767 -0.833602 -0.797070 -0.720781 -0.685538 -0.659382 -0.651675 -0.625889 -0.594261 -0.543446 -0.539755 -0.510890 -0.478432 -0.456100 -0.433151 -0.423816 -0.418381 -0.392778 -0.390409 -0.368546 -0.365249 -0.359768 -0.353964 -0.347171 -0.341735 -0.333194 -0.323372 -0.322413 -0.311114 -0.305598 -0.303350 -0.297458 -0.257612 -0.219587 -0.206445 -0.201170 -0.185478 -0.041843 0.010216 0.021615 0.055399 0.059969 0.079595 0.084859 0.089298 0.104937 0.109955 0.116503 0.120224 0.129618 0.136150 0.140939 0.149917 0.154642 0.155417 0.164513 0.167581 0.170912 0.179745 0.182436 0.186213 0.195365 0.214141 0.230570 0.236571 0.238965 0.244572 0.265811 0.268784 0.278947 0.287489 0.291660 0.302533 0.304517 0.313802 0.324994 0.328745 0.349576 0.357376 0.359233 0.371340 0.384461 0.390794 0.397042 0.402935 0.418072 0.427210 0.443028 0.459008 0.466071 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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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74105 1.22735 0.97760 1.00816 1.09352 0.83385 1.79986 1.79529 1.80046 0.21015 0.21098 0.21022 0.72409 0.66325 0.72929 0.58479 0.48200 0.63747 1.13236 0.85941 0.94328 0.93376 1.09575 1.33287 1.00532 0.30827 0.53225 0.31890 1.15934 0.83105 0.82253 0.78278 0.95026 0.96094 1.13519 0.18361 0.18835 0.39692 1.17442 0.81409 0.73411 0.55460 0.79790 0.92124 0.85160 0.01071 0.18789 0.07064 1.17443 0.81397 0.73624 0.62945 0.88103 0.92517 0.74526 0.06864 0.19885 0.02788 1.17442 0.81419 0.73587 0.52813 0.85824 0.83349 0.87402 0.07499 0.09593 0.06765 1.17424 0.81431 0.72364 0.70153 0.93122 0.91217 0.87010 0.25785 0.21340 0.14292 1.17440 0.81402 0.76040 0.33077 0.88267 0.86207 0.84865 -0.18232 -0.08524 -0.05143 1.17425 0.81429 0.72540 0.69254 0.89484 0.91065 0.90110 0.17880 0.21373 0.18635 1.17427 0.81432 0.72634 0.68124 0.90634 0.90714 0.88895 0.20048 0.20332 0.16911 1.17438 0.81409 0.75416 0.49565 0.88059 0.86312 0.87271 0.08142 0.13108 0.18671 1.17438 0.81410 0.73414 0.81441 0.82375 0.88257 0.90198 0.13683 0.27723 0.26587 1.17443 0.81418 0.75274 0.65625 0.89153 0.89030 0.81285 0.14426 0.22889 0.18441 0.51726 0.23952 0.51663 0.29706 0.51789 0.25913 0.50171 0.23420 0.50829 0.24055 0.50952 0.28461 0.51117 0.25691 0.50985 0.27555 0.50949 0.28997 0.50948 0.25574 0.51252 0.26337 0.50922 0.27555 0.50921 0.28794 0.50905 0.22044 0.45974 0.17796 0.50872 0.21803 0.50814 0.23018 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 28 29 30 S O N C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.270606 -0.462176 -0.410963 -0.117187 -0.200933 -0.056925 -0.741365 0.646004 -0.691940 -0.671507 -0.253934 -0.825232 -0.549850 0.243214 0.186313 0.222985 0.264095 0.251158 0.205870 0.231917 0.214603 0.200541 0.234785 0.224108 0.215228 0.202847 0.270514 0.362300 0.273247 0.261678 0.00000 -1.54224958e+00 3.23506390e-01 -7.79761384e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9200 0.8223 -1.9820 4.4689 -84.5182 -83.6650 -91.4267 2.7426 -1.8862 7.3385 2.0184 2.8717 -4.8900 2.7426 -1.8862 7.3385 -96.7061 -47.7789 24.4241 -14.4082 -6.0092 17.0562 -27.6629 -15.2383 9.5246 9.2383 -4156.9002 -492.9943 -766.8041 -28.1109 312.1285 -57.6098 29.6718 286.3015 20.8220 -704.8722 -825.9167 -209.2781 50.8201 103.1476 -39.3722 0 -918.4959273 6.457E-9 3.813E-5 1.5006149,2.1350104,-3.6356253,2.039026,-1.4023303,5.4559873 C01 [X(C10H17N1O1S1)] -1.5422496 0.3235064 -0.7797614 @ 0.000102567 0.000031628 -0.000051415 -0.000070301 -0.000025123 0.000097232 -0.000024617 0.000068390 -0.000048104 -0.000037034 -0.000064709 0.000011484 0.000101512 0.000048731 -0.000090495 0.000039168 -0.000043833 0.000020450 -0.000003957 0.000001294 -0.000021511 -0.000030009 0.000021541 -0.000068431 0.000007008 -0.000001064 0.000042282 -0.000039057 0.000079224 -0.000044697 -0.000001841 -0.000081299 0.000015816 -0.000136938 -0.000047747 0.000076113 -0.000018794 0.000034236 0.000041401 0.000015416 0.000014292 -0.000005885 0.000004577 0.000009783 0.000006062 -0.000006170 -0.000001925 0.000000067 0.000004879 0.000004840 0.000010672 0.000007822 0.000004770 0.000022092 -0.000014581 -0.000004303 0.000001566 0.000008407 -0.000021976 0.000003513 0.000002697 0.000006988 -0.000019799 0.000005706 -0.000001667 -0.000005555 -0.000012919 0.000002383 -0.000003508 0.000000958 -0.000016322 0.000018587 0.000002057 -0.000017770 -0.000010642 0.000013619 -0.000011721 -0.000000199 0.000009731 0.000024931 0.000005259 0.000049799 -0.000006392 0.000010398 0.000025251 -0.000009970 -0.000000499 -0.000004958 0.000002788 -0.000012251 182.17809999999997 AuxInfo=1/0/N:9,10,7,11,13,12,6,4,8,5,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3/rA:30SONCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s4;s5;s6;s6;s8;s1s8;s1s11;s4;s5;s6;s3;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s2;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000208083 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H17NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.17809999999997 0 1 AuxInfo=1/0/N:9,10,7,11,13,12,6,4,8,5,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3/rA:30SONCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s4;s5;s6;s6;s8;s1s8;s1s11;s4;s5;s6;s3;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s2;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13538.inp" -scrdir="/scratch/" chk=000208083-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 000208083 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 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000196 0.000070 0.080766 0.031241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.141564e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 903.4200288986 172 392 172 54 54 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 30 30 30 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 0 0 0 182.17809999999997 AuxInfo=1/0/N:9,10,7,11,13,12,6,4,8,5,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3/rA:30SONCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s4;s5;s6;s6;s8;s1s8;s1s11;s4;s5;s6;s3;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s2;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.980903 0.000000 6.338445 2.603390 0.000000 4.961149 2.458733 1.492225 0.000000 4.124396 1.457934 2.477812 1.586532 0.000000 7.244836 3.582445 1.493821 2.563839 3.712698 0.000000 5.148547 3.796244 2.545113 1.540247 2.579582 3.560951 0.000000 2.652256 2.428242 3.789315 2.572529 1.512664 4.804590 3.268026 0.000000 8.550574 4.273571 2.466966 3.863268 4.749253 1.542536 4.829565 5.996519 0.000000 7.752288 4.883079 2.551130 3.178702 4.656031 1.550617 3.613456 5.572916 2.550937 0.000000 2.641679 2.943168 4.444315 3.356985 2.601768 5.096527 4.281939 1.449930 6.304453 5.861192 0.000000 1.795783 3.656980 4.867037 3.532109 2.567842 5.982124 3.685114 1.386299 7.210783 6.583011 2.358454 0.000000 1.798778 4.263752 5.747639 4.535390 3.797940 6.380822 5.190872 2.372672 7.645573 6.997348 1.382333 2.537834 0.000000 4.786605 2.848113 2.104983 1.107137 2.185134 2.564795 2.180016 2.641796 4.036951 3.000762 2.950344 3.691747 4.074383 0.000000 4.449807 2.122089 2.908646 2.195357 1.114907 4.336866 2.646785 2.157666 5.222153 5.226357 3.489115 2.697354 4.520258 3.068560 0.000000 6.860227 3.368675 2.091982 2.748051 3.678431 1.108138 3.993370 4.524095 2.166339 2.171747 4.508644 5.800432 5.768993 2.374239 4.523680 0.000000 6.929784 3.255355 1.030344 2.109781 3.011090 2.101588 2.607457 4.418963 2.660834 2.856106 5.274033 5.328937 6.542457 2.938179 3.076138 2.969573 0.000000 4.321756 4.178650 3.489611 2.188109 2.783293 4.480446 1.104865 2.946417 5.828691 4.494646 3.967918 3.002863 4.623882 2.549284 2.837890 4.731942 3.662010 0.000000 5.683032 4.020607 2.799695 2.190679 2.863427 4.018012 1.107880 3.771748 5.035750 4.184984 4.984296 4.050036 5.912027 3.103187 2.494596 4.625255 2.476841 1.786030 0.000000 5.947367 4.631909 2.862268 2.200536 3.552057 3.476740 1.104115 4.202517 4.761792 3.058015 5.027800 4.641149 5.900627 2.521887 3.715682 4.010305 2.855891 1.789749 1.791053 0.000000 9.291762 5.153983 3.435926 4.721148 5.675505 2.192242 5.678701 6.814402 1.104390 2.783266 6.950667 8.065523 8.254506 4.695844 6.240532 2.525095 3.697769 6.648083 5.985369 5.476995 0.000000 9.080434 4.827835 2.757195 4.208154 5.147285 2.194810 4.891757 6.506645 1.107782 2.826290 7.011368 7.613972 8.350618 4.587487 5.411751 3.095725 2.515923 5.966197 4.892620 4.755004 1.785381 0.000000 8.476373 3.823023 2.697057 4.078888 4.601914 2.193299 5.231505 5.871146 1.104036 3.515647 6.152106 7.132124 7.524479 4.325324 5.054739 2.504111 2.954598 6.179791 5.365021 5.377677 1.793252 1.791502 0.000000 7.040508 4.918054 2.821036 2.887658 4.431240 2.208254 3.108629 5.106060 3.519629 1.104916 5.357035 5.998543 6.361213 2.497144 5.051641 2.529192 3.236664 3.805540 3.894648 2.445798 3.803440 3.840555 4.372591 0.000000 8.532557 5.661051 3.498153 4.165823 5.585164 2.199288 4.676730 6.422530 2.804118 1.106039 6.521738 7.486842 7.624355 3.815763 6.237684 2.514031 3.852756 5.497791 5.287564 4.071329 2.581059 3.189427 3.808648 1.785933 0.000000 8.332282 5.410512 2.851583 3.590458 5.082274 2.200281 3.677108 6.129218 2.809055 1.107108 6.621945 7.028723 7.761830 3.693863 5.442251 3.099169 2.746270 4.649931 4.007471 2.998765 3.130706 2.631759 3.832177 1.792795 1.790023 0.000000 3.700390 2.747042 4.227917 3.436355 2.874297 4.625654 4.637328 2.232008 5.730620 5.503348 1.092173 3.379878 2.188864 2.883366 3.907490 3.868281 5.165002 4.547884 5.376063 5.276285 6.271534 6.556097 5.524495 5.126439 6.034808 6.367445 0.000000 5.827226 1.019637 1.846077 2.281111 1.931379 2.761340 3.663479 3.195804 3.292918 4.164051 3.718295 4.426732 5.084477 2.764940 2.482974 2.724984 2.479674 4.294875 3.834504 4.344747 4.219968 3.818948 2.851062 4.388394 4.927608 4.630354 3.390731 0.000000 2.510444 4.161452 5.149722 3.867278 2.956034 6.406725 3.673518 2.236364 7.580230 6.950922 3.416533 1.089360 3.597522 4.263081 2.660425 6.397240 5.412080 2.948780 3.774658 4.665239 8.507032 7.837763 7.524801 6.390485 7.933170 7.238810 4.394592 4.845813 0.000000 2.513407 5.108479 6.599691 5.449980 4.798300 7.071756 6.152064 3.429802 8.320050 7.650556 2.237281 3.596611 1.088423 4.854543 5.575630 6.342975 7.453678 5.587424 6.933051 6.778121 8.829898 9.102967 8.191921 6.997180 8.165047 8.492974 2.684445 5.907672 4.631198 0.000000 C10H17NOS 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 0 0 0 182.17809999999997 AuxInfo=1/0/N:9,10,7,11,13,12,6,4,8,5,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3/rA:30SONCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s4;s5;s6;s6;s8;s1s8;s1s11;s4;s5;s6;s3;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s2;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5252958 0.3019127 0.2915455 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= 6786 NPrTT= 33219 LenC2= 6245 LenP2D= 20667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.63D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -918.117165547134 -918.163258843745 -0.046093296610 -918.451410688470 -0.288151844725 -918.458344507766 -0.006933819296 -918.494752738112 -0.036408230347 -918.495647581720 -0.000894843607 -918.495682532890 -0.000034951171 -918.495706183191 -0.000023650301 -918.495707276062 -0.000001092871 -918.495863855667 -0.000156579606 -918.495864152978 -0.000000297310 -918.495864089155 0.000000063823 -918.495864177335 -0.000000088181 -918.495864183106 -0.000000005770 -918.495864183269 -0.000000000164 -918.495864183293 -0.000000000024 -918.495864183290 0.000000000003 -918.495864183 17 9.147689186887e+02 -3.964026536811e+03 1.227341725041e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282463. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.85D-15 1.08D-09 XBig12= 2.27D+02 7.36D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.85D-15 1.08D-09 XBig12= 8.10D+01 2.51D+00. 90 vectors produced by pass 2 Test12= 6.85D-15 1.08D-09 XBig12= 6.53D-01 9.86D-02. 90 vectors produced by pass 3 Test12= 6.85D-15 1.08D-09 XBig12= 5.06D-04 3.27D-03. 49 vectors produced by pass 4 Test12= 6.85D-15 1.08D-09 XBig12= 3.48D-08 1.85D-05. 4 vectors produced by pass 5 Test12= 6.85D-15 1.08D-09 XBig12= 2.35D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 6.85D-15 1.08D-09 XBig12= 6.90D-16 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 415 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.328 9.376 113.908 6.330 -13.497 109.557 274.282 31.590 204.713 19.169 -43.250 201.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1457.800S 2017-11-10T14:31:33.000+01:00 -88.10952 -18.72562 -14.00095 -9.94364 -9.94273 -9.93784 -9.92159 -9.91968 -9.90877 -9.90047 -9.89415 -9.89310 -9.89269 -7.71106 -5.73292 -5.72812 -5.72283 -0.90676 -0.83360 -0.79707 -0.72078 -0.68553 -0.65938 -0.65167 -0.62589 -0.59426 -0.54344 -0.53975 -0.51089 -0.47843 -0.45609 -0.43314 -0.42381 -0.41837 -0.39278 -0.39041 -0.36854 -0.36525 -0.35977 -0.35396 -0.34717 -0.34173 -0.33319 -0.32337 -0.32241 -0.31111 -0.30560 -0.30335 -0.29745 -0.25760 -0.21958 -0.20644 -0.20116 -0.18547 -0.04184 0.01022 0.02162 0.05540 0.05998 0.07959 0.08487 0.08930 0.10494 0.10996 0.11651 0.12023 0.12962 0.13616 0.14094 0.14992 0.15466 0.15542 0.16452 0.16759 0.17091 0.17974 0.18244 0.18622 0.19537 0.21415 0.23060 0.23657 0.23897 0.24458 0.26581 0.26880 0.27897 0.28750 0.29167 0.30254 0.30455 0.31380 0.32501 0.32875 0.34958 0.35738 0.35926 0.37135 0.38450 0.39081 0.39706 0.40295 0.41808 0.42721 0.44304 0.45902 0.46608 0.47654 0.49134 0.50363 0.51415 0.54682 0.56195 0.56593 0.58619 0.62392 0.63312 0.64660 0.67885 0.68388 0.70206 0.73029 0.77291 0.79274 0.82084 0.83702 0.85845 0.89001 0.92606 0.94246 0.95366 0.97303 0.98019 1.00987 1.01927 1.02185 1.03689 1.06149 1.08265 1.09052 1.09560 1.12202 1.14259 1.15077 1.15521 1.17208 1.19449 1.24689 1.26470 1.28172 1.32359 1.34994 1.41690 1.49252 1.79214 5.09619 5.12131 5.22041 7.36223 22.36110 22.48924 22.52099 22.54197 22.62311 22.62922 22.64662 22.65611 22.68126 22.72790 31.50191 41.58208 191.60620 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 28 29 30 S O N C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.270615 -0.462287 -0.410847 -0.117684 -0.200562 -0.056786 -0.741242 0.646041 -0.691979 -0.671418 -0.253995 -0.825358 -0.549758 0.243315 0.186343 0.222949 0.264060 0.251154 0.205849 0.231900 0.214608 0.200528 0.234764 0.224089 0.215196 0.202828 0.270506 0.362270 0.273251 0.261651 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 N C C C C C C C C C C 0.270615 -0.100016 -0.146787 0.125631 -0.014219 0.166162 -0.052340 0.646041 -0.042079 -0.029305 0.016511 -0.552108 -0.288107 0.00000 -1.37199168e+00 9.92083903e-01 4.73804350e-01 1.72328159e+02 9.37569532e+00 1.13907742e+02 6.32966348e+00 -1.34971476e+01 1.09556764e+02 -10.3925 -8.1740 -0.0028 -0.0026 -0.0011 3.2237 23.9282 34.9157 52.2419 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 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|A|A|A|A|A|A|A|A|A 23.8091 34.5949 52.1025 77.0827 94.2093 177.7264 189.8345 212.9907 224.7451 241.4707 255.5635 276.6914 310.6111 355.5781 366.9326 412.8995 440.6399 457.6246 486.4770 536.4165 603.8519 642.1352 661.6392 688.4436 700.2378 770.3522 777.3123 803.4411 827.8261 836.4799 868.0369 887.4125 898.9507 914.9097 932.0712 937.2261 975.6073 1021.9130 1065.2648 1079.7062 1081.8921 1127.6261 1142.1275 1154.9383 1171.7125 1177.4578 1213.1492 1252.2673 1280.7594 1296.7211 1312.2476 1323.0241 1356.3141 1376.2780 1379.5628 1388.2584 1393.4721 1407.9156 1435.6321 1461.1268 1462.6774 1464.3647 1470.3055 1478.3915 1481.7241 1486.1958 1553.7440 2909.8105 2970.6953 2973.4505 2976.4505 2990.1909 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