Gaussian 09 GINC-KIMIK2025 CBGUSER 000200168 EM64L-G09RevD.01 5-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 202.1661999999999 0 1 AuxInfo=1/0/N:9,7,6,8,13,11,12,10,14,5,3,4,2,1/CRV:5.3,7.3,8.3,9.3,11.1,12.1/rA:27SOO1O1NCCCCC3CC3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s1s5;s1;s3s5s11;s10;s2s4s13;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s5;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7884.inp" -scrdir="/scratch/" chk=000200168.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 000200168 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 13 13 10 11 8 14 12 14 10 12 26 7 8 15 16 9 17 18 19 20 21 22 23 13 12 24 25 14 27 1.7869 1.8378 1.4763 1.3557 1.2054 1.2484 1.3825 1.4461 1.0203 1.5336 1.5228 1.1092 1.1093 1.5262 1.1084 1.1084 1.1029 1.1029 1.0964 1.0964 1.0964 1.3575 1.4903 1.1074 1.1075 1.4444 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 10 10 12 7 7 7 8 8 15 6 6 6 9 9 17 2 2 2 6 6 19 7 7 7 21 21 22 1 1 5 1 1 1 12 12 24 3 3 5 10 10 14 2 2 4 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 11 14 12 26 26 8 15 16 15 16 16 9 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 5 13 13 12 24 25 24 25 25 5 11 11 14 27 27 4 13 13 91.9205 116.2817 116.4592 122.3953 121.1455 110.8415 110.5725 110.5745 109.8302 109.8248 105.0446 111.3797 110.0051 110.0009 109.6716 109.6735 105.9657 102.9113 107.7417 107.7658 113.9304 113.9302 109.9717 111.7281 111.7294 111.1378 107.3304 107.3364 107.3355 111.6923 116.745 131.5626 108.7077 109.6289 109.6351 111.3805 111.387 106.0687 118.8012 129.9785 111.2204 112.3908 126.6708 120.9384 121.8544 116.0726 122.073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 14 14 14 8 8 12 12 26 26 10 10 26 26 8 8 8 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 1 1 5 5 1 1 24 24 25 25 10 10 27 27 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 13 13 13 13 10 10 11 11 11 8 8 8 14 14 10 10 10 10 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 12 12 12 12 12 12 14 14 14 14 5 13 12 24 25 6 19 20 4 13 1 13 1 13 3 11 3 11 9 17 18 9 17 18 9 17 18 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 23 14 27 14 27 3 5 3 5 3 5 2 4 2 4 -0.0043 179.987 0.0144 -121.9515 121.9923 -179.8433 59.4748 -59.1506 0.0216 -179.9822 -0.008 -179.9976 179.9932 0.0036 -179.9874 0.0194 0.0115 -179.9818 179.9385 58.1189 -58.2423 -58.016 -179.8356 63.8032 57.8984 -63.9212 179.7176 -179.8835 -63.5393 63.7437 57.6383 173.9824 -58.7346 -57.4063 58.9378 -173.7792 -60.1948 60.0714 179.9381 61.8179 -177.9158 -58.0491 177.7963 -61.9374 57.9293 0.0039 -179.9909 179.9931 -0.0016 179.9868 -0.021 -59.1193 120.873 59.0809 -120.9268 -179.9798 0.0163 0.0152 -179.9886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6555 NPrTT= 32717 LenC2= 5570 LenP2D= 17974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.96D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.00420 0.00465 0.00637 0.00718 0.01322 0.01485 0.01507 0.01888 0.02093 0.02276 0.02654 0.02868 0.03551 0.03650 0.04841 0.04871 0.05288 0.05513 0.05530 0.05567 0.05636 0.06201 0.07463 0.08240 0.08304 0.11017 0.11385 0.11791 0.12088 0.12180 0.13514 0.15097 0.15893 0.15997 0.16001 0.16069 0.17523 0.18784 0.21500 0.21908 0.22113 0.22548 0.23637 0.24237 0.24926 0.24985 0.26013 0.27030 0.28676 0.29326 0.30007 0.30648 0.32647 0.32681 0.32720 0.32765 0.32775 0.32881 0.32987 0.33357 0.33374 0.34046 0.34082 0.34099 0.34781 0.36046 0.37056 0.39395 0.44341 0.45531 0.50677 0.53032 0.78129 0.93744 RFO step: Lambda=-1.44661356D-07. 1 2 0.00028738 0.00000009 0.00000026 0.00000026 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 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 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 3.45030 3.60037 2.81882 2.64829 2.37189 2.39281 2.64587 2.65189 1.93337 2.92412 2.88873 2.09219 2.09217 2.91713 2.09564 2.09568 2.09066 2.09038 2.09033 2.09025 2.08844 2.59487 2.88747 2.08075 2.08056 2.75299 2.06692 1.57664 2.01803 2.09686 2.10656 2.07976 1.94957 1.91632 1.91626 1.90618 1.90762 1.86595 1.96119 1.91081 1.91045 1.91126 1.91107 1.85609 1.86964 1.89419 1.89591 1.95828 1.95926 1.88482 1.93754 1.93705 1.94346 1.87909 1.88201 1.88209 1.93234 2.18325 2.16760 1.89332 1.91073 1.91160 1.91864 1.91962 1.90983 2.16469 2.19289 1.92561 2.11524 2.11082 2.05713 2.14704 1.94093 2.19521 -0.00235 3.13907 0.00338 -2.09033 2.09880 -3.09851 1.06672 -0.97843 -0.00032 3.14041 0.00061 -3.14081 -3.14008 0.00168 -3.14018 0.00211 0.00053 -3.14037 -3.13572 1.01972 -1.00847 -1.01835 3.13709 1.10889 1.02833 -1.09942 -3.12761 3.14138 -1.06478 1.06168 1.01815 3.09518 -1.06155 -1.01767 1.05936 -3.09737 -1.04423 1.04494 -3.14135 1.08325 -3.11076 -1.01387 3.11206 -1.08195 1.01494 -0.00008 -3.14115 3.14132 0.00025 3.13866 -0.00364 -1.05576 2.08513 1.04825 -2.09405 -3.13720 0.00350 0.00389 -3.13859 0.00006 -0.00004 0.00007 -0.00018 0.00012 0.00012 -0.00001 -0.00011 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00004 -0.00005 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00011 0.00003 -0.00008 -0.00003 0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00003 0.00004 0.00002 0.00004 -0.00006 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00007 -0.00004 0.00004 0.00007 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00002 -0.00001 0.00002 0.00003 0.00001 0.00000 -0.00005 -0.00006 0.00005 0.00001 0.00012 -0.00007 -0.00005 -0.00004 0.00005 0.00000 0.00000 0.00003 0.00003 0.00001 0.00004 -0.00008 -0.00006 -0.00005 0.00007 -0.00013 -0.00003 -0.00006 0.00000 -0.00003 -0.00008 0.00005 -0.00011 0.00002 -0.00017 -0.00016 -0.00017 -0.00015 -0.00014 -0.00014 -0.00018 -0.00017 -0.00017 0.00007 -0.00001 0.00011 0.00006 -0.00002 0.00010 0.00007 -0.00002 0.00011 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00002 0.00000 0.00009 -0.00005 0.00012 -0.00002 0.00006 -0.00008 0.00002 -0.00019 0.00004 -0.00017 0.00022 -0.00005 0.00020 -0.00030 0.00014 0.00017 -0.00003 -0.00022 0.00003 0.00005 -0.00014 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00011 0.00011 -0.00001 0.00000 -0.00007 0.00005 0.00001 -0.00005 0.00006 0.00010 -0.00016 -0.00005 0.00001 0.00003 -0.00002 -0.00005 0.00009 -0.00003 0.00004 0.00002 0.00001 -0.00006 0.00002 -0.00006 0.00007 -0.00008 0.00001 0.00003 0.00002 -0.00003 -0.00001 -0.00004 0.00002 0.00004 0.00003 -0.00007 0.00004 0.00004 -0.00007 0.00007 0.00006 -0.00002 -0.00007 0.00002 0.00008 -0.00016 0.00008 0.00005 -0.00021 0.00015 0.00007 0.00007 -0.00014 0.00017 -0.00011 -0.00013 -0.00011 -0.00022 0.00059 0.00057 0.00055 -0.00002 0.00006 -0.00018 0.00009 -0.00021 0.00007 0.00011 0.00008 0.00014 0.00011 -0.00037 -0.00040 -0.00046 -0.00042 -0.00045 -0.00051 -0.00029 -0.00032 -0.00038 0.00011 0.00016 0.00023 0.00014 0.00020 0.00026 0.00008 0.00013 0.00020 -0.00013 -0.00013 -0.00013 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 0.00019 0.00028 -0.00013 -0.00004 0.00003 0.00006 0.00006 0.00009 0.00004 0.00007 -0.00007 0.00003 -0.00016 -0.00007 0.00024 -0.00015 0.00023 -0.00038 0.00011 0.00019 -0.00006 -0.00024 0.00003 0.00004 -0.00013 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00006 0.00006 0.00000 0.00000 -0.00006 0.00004 0.00005 -0.00001 0.00007 0.00014 -0.00021 -0.00006 0.00001 0.00002 0.00000 -0.00004 0.00007 -0.00003 0.00004 0.00003 0.00001 -0.00006 0.00002 -0.00011 0.00001 -0.00012 0.00005 0.00009 0.00006 -0.00003 -0.00001 -0.00004 0.00002 0.00004 0.00002 -0.00013 0.00008 0.00005 -0.00007 0.00009 0.00009 -0.00001 -0.00007 -0.00003 0.00002 -0.00011 0.00009 0.00018 -0.00028 0.00010 0.00003 0.00012 -0.00015 0.00017 -0.00008 -0.00010 -0.00010 -0.00018 0.00051 0.00051 0.00050 0.00005 -0.00007 -0.00021 0.00003 -0.00021 0.00003 0.00003 0.00013 0.00003 0.00013 -0.00054 -0.00056 -0.00062 -0.00057 -0.00059 -0.00065 -0.00047 -0.00049 -0.00055 0.00018 0.00015 0.00034 0.00021 0.00017 0.00036 0.00014 0.00011 0.00030 -0.00012 -0.00012 -0.00012 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 0.00017 0.00024 -0.00011 -0.00004 0.00011 0.00001 0.00018 0.00007 0.00009 -0.00001 -0.00004 -0.00016 -0.00012 -0.00023 3.45054 3.60022 2.81905 2.64791 2.37200 2.39300 2.64581 2.65165 1.93340 2.92416 2.88860 2.09218 2.09216 2.91715 2.09564 2.09567 2.09066 2.09035 2.09034 2.09025 2.08843 2.59482 2.88753 2.08074 2.08056 2.75293 2.06697 1.57669 2.01801 2.09693 2.10670 2.07955 1.94951 1.91633 1.91629 1.90618 1.90758 1.86602 1.96116 1.91085 1.91047 1.91127 1.91101 1.85611 1.86954 1.89420 1.89579 1.95833 1.95935 1.88488 1.93751 1.93704 1.94341 1.87911 1.88205 1.88211 1.93221 2.18333 2.16765 1.89324 1.91082 1.91168 1.91863 1.91955 1.90980 2.16471 2.19278 1.92570 2.11542 2.11054 2.05723 2.14707 1.94105 2.19506 -0.00219 3.13899 0.00328 -2.09043 2.09862 -3.09800 1.06723 -0.97793 -0.00027 3.14035 0.00040 -3.14078 -3.14029 0.00171 -3.14015 0.00224 0.00056 -3.14024 -3.13626 1.01916 -1.00910 -1.01892 3.13650 1.10824 1.02786 -1.09991 -3.12817 3.14156 -1.06463 1.06202 1.01835 3.09535 -1.06118 -1.01753 1.05947 -3.09706 -1.04435 1.04482 -3.14148 1.08317 -3.11084 -1.01395 3.11197 -1.08204 1.01485 0.00009 -3.14091 3.14121 0.00022 3.13877 -0.00363 -1.05558 2.08520 1.04835 -2.09406 -3.13724 0.00334 0.00377 -3.13883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000027 0.001099 0.000287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.235721e-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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 13 13 10 11 8 14 12 14 10 12 26 7 8 15 16 9 17 18 19 20 21 22 23 13 12 24 25 14 27 1.8258 1.9052 1.4917 1.4014 1.2551 1.2662 1.4001 1.4033 1.0231 1.5474 1.5286 1.1071 1.1071 1.5437 1.109 1.109 1.1063 1.1062 1.1062 1.1061 1.1052 1.3731 1.528 1.1011 1.101 1.4568 1.0938 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 8 10 10 12 7 7 7 8 8 15 6 6 6 9 9 17 2 2 2 6 6 19 7 7 7 21 21 22 1 1 5 1 1 1 12 12 24 3 3 5 10 10 14 2 2 4 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 11 14 12 26 26 8 15 16 15 16 16 9 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 5 13 13 12 24 25 24 25 25 5 11 11 14 27 27 4 13 13 90.3349 115.6245 120.1413 120.6973 119.1615 111.7023 109.7971 109.7938 109.2162 109.2984 106.9112 112.3681 109.4811 109.4606 109.5072 109.4963 106.3464 107.1227 108.5293 108.6274 112.2014 112.2571 107.9923 111.0129 110.9847 111.3518 107.6637 107.831 107.8356 110.7147 125.0911 124.1942 108.4792 109.4768 109.5264 109.93 109.9863 109.4249 124.0275 125.6431 110.3294 121.1944 120.9409 117.8647 123.0165 111.207 125.7765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 10 14 14 14 8 8 12 12 26 26 10 10 26 26 8 8 8 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 1 1 5 5 1 1 24 24 25 25 10 10 27 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 13 13 13 10 10 11 11 11 8 8 8 14 14 10 10 10 10 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 12 12 12 12 12 12 14 14 14 5 13 12 24 25 6 19 20 4 13 1 13 1 13 3 11 3 11 9 17 18 9 17 18 9 17 18 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 23 14 27 14 27 3 5 3 5 3 5 2 4 2 -0.1348 179.8555 0.1937 -119.7672 120.2522 -177.5317 61.1185 -56.0597 -0.0181 179.9325 0.0351 -179.9553 -179.9134 0.0961 -179.919 0.1206 0.0304 -179.93 -179.6634 58.4259 -57.7812 -58.3474 179.7419 63.5348 58.9187 -62.9919 -179.199 179.9876 -61.0073 60.8299 58.3355 177.3407 -60.8221 -58.3083 60.6969 -177.4659 -59.83 59.8705 -179.9864 62.0658 -178.2337 -58.0906 178.3081 -61.9914 58.1517 -0.0045 -179.9747 179.9846 0.0144 179.8318 -0.2086 -60.4904 119.4692 60.0603 -119.9801 -179.7482 0.2007 0.2229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1661999999999 AuxInfo=1/0/N:9,7,6,8,13,11,12,10,14,5,3,4,2,1/CRV:5.3,7.3,8.3,9.3,11.1,12.1/rA:27SOO1O1NCCCCC3CC3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s1s5;s1;s3s5s11;s10;s2s4s13;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s5;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.068432 0.000000 3.904530 7.055524 0.000000 2.125117 2.276610 5.813369 0.000000 2.632610 4.846739 2.285525 3.983827 0.000000 6.203777 2.345855 9.398194 4.150723 7.191306 0.000000 7.270602 3.741910 10.705276 5.148979 8.556571 1.533645 0.000000 4.782438 1.476318 8.201876 2.681226 6.091665 1.522785 2.516494 0.000000 8.655988 4.871693 11.925555 6.554222 9.713055 2.527390 1.526150 3.875070 0.000000 1.786905 3.557403 3.499523 2.631791 1.382518 5.898745 7.220319 4.734139 8.426129 0.000000 1.837827 5.763897 2.445837 3.960548 2.423256 7.985314 9.098224 6.598336 10.463942 2.605906 0.000000 2.712093 5.949462 1.205371 4.612196 1.446090 8.280196 9.552046 7.040643 10.805563 2.405015 1.490273 0.000000 2.686836 2.376005 4.758111 2.357914 2.498880 4.708478 6.114930 3.723174 7.222760 1.357500 3.917326 3.729297 0.000000 2.724298 1.355704 5.810436 1.248420 3.687363 3.623584 4.895638 2.406215 6.142755 2.328691 4.409593 4.667952 1.444375 0.000000 6.476691 2.553484 9.447178 4.530524 7.212161 1.109236 2.185871 2.166863 2.771988 5.988302 8.197277 8.371966 4.742295 3.845018 0.000000 6.478683 2.551400 9.447574 4.532328 7.211778 1.109251 2.185908 2.166806 2.771100 5.988199 8.199237 8.372642 4.740917 3.844833 1.760570 0.000000 7.276610 4.070210 10.823427 5.176445 8.741347 2.178031 1.108438 2.751294 2.167182 7.388726 9.103054 9.654246 6.372600 5.087375 3.103013 2.552367 0.000000 7.275946 4.071987 10.823863 5.176004 8.742309 2.177984 1.108445 2.752218 2.167212 7.389529 9.102362 9.654497 6.374146 5.088266 2.551487 3.103011 1.770082 0.000000 4.685046 2.094813 8.237747 2.632567 6.229996 2.213086 2.848189 1.102902 4.259742 4.870022 6.496147 7.062098 4.019066 2.665518 3.114975 2.554401 2.630434 3.181422 0.000000 4.680760 2.095135 8.235072 2.628172 6.228008 2.213095 2.849814 1.102916 4.261487 4.867818 6.492017 7.059162 4.018122 2.663570 2.553230 3.114822 3.182387 2.633295 1.806588 0.000000 8.902455 5.024977 12.021432 6.845717 9.785771 2.799397 2.184072 4.208682 1.096413 8.544021 10.678030 10.931763 7.300387 6.326235 3.133497 2.588415 2.537025 3.092788 4.479243 4.823972 0.000000 8.901275 5.025407 12.020832 6.844823 9.785556 2.798446 2.184089 4.208705 1.096414 8.543730 10.676742 10.931057 7.300626 6.326077 2.588307 3.130560 3.092802 2.537847 4.822466 4.481149 1.766473 0.000000 9.447115 5.821334 12.846991 7.324775 10.666320 3.487027 2.176680 4.686430 1.096371 9.351663 11.274820 11.705457 8.192737 7.039105 3.783304 3.783182 2.504170 2.503447 4.951466 4.953229 1.766506 1.766496 0.000000 2.443653 6.368883 2.838919 4.474432 3.186097 8.525802 9.575087 7.112299 10.967034 3.376503 1.107440 2.156540 4.636906 5.030435 8.677032 8.857142 9.623278 9.458036 7.076773 6.842578 11.274750 11.133706 11.742288 0.000000 2.443749 6.369483 2.838835 4.474569 3.186524 8.527257 9.575890 7.112707 10.968350 3.376901 1.107454 2.156632 4.637407 5.030857 8.856765 8.681538 9.459469 9.622551 6.847016 7.072195 11.136853 11.274801 11.743394 1.769692 0.000000 3.614663 5.195606 2.561050 4.729471 1.020266 7.498151 8.937202 6.554750 9.983813 2.112749 3.381529 2.158311 2.833951 4.206215 7.427416 7.426081 9.187476 9.189020 6.773763 6.772587 9.990059 9.990253 10.984000 4.087896 4.088414 0.000000 3.734084 2.612045 5.194134 3.321177 2.924912 4.753504 6.253225 4.082872 7.177266 2.182395 4.783844 4.321303 1.080657 2.204310 4.636719 4.633582 6.612564 6.614992 4.508011 4.508475 7.158397 7.159307 8.209339 5.511170 5.511773 2.877196 0.000000 2.8817868 0.1916401 0.1807105 -10.03219 -10.02178 -9.99250 -9.95210 -9.92365 -9.91326 -9.89696 -9.89687 -9.88168 -7.71078 -5.73363 -5.72851 -5.72004 -1.02709 -1.00736 -0.94740 -0.90282 -0.76161 -0.74175 -0.72935 -0.67810 -0.63976 -0.59317 -0.57257 -0.56654 -0.52886 -0.51301 -0.46802 -0.45062 -0.44897 -0.44433 -0.44187 -0.41696 -0.40828 -0.38776 -0.38515 -0.37730 -0.36189 -0.36100 -0.35476 -0.33382 -0.32338 -0.31726 -0.31057 -0.29992 -0.29318 -0.28534 -0.26405 -0.24628 -0.22980 -0.20648 -0.20493 -0.07493 -0.03171 0.01398 0.03414 0.04636 0.05065 0.06057 0.08837 0.09032 0.10145 0.12336 0.12968 0.13847 0.14560 0.15208 0.15602 0.17223 0.17817 0.18093 0.18401 0.18652 0.19492 0.19813 0.21008 0.22799 0.23761 0.24597 0.24895 0.25737 0.26445 0.26758 0.27491 0.28710 0.29161 0.29439 0.29814 0.31512 0.31988 0.32746 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10.970265 5.215949 8.631567 1.547379 0.000000 5.473874 1.491656 8.485651 2.751071 6.167921 1.528650 2.545688 0.000000 9.390249 4.997683 12.115671 6.660959 9.767419 2.568144 1.543679 3.924361 0.000000 1.825822 3.648482 3.599481 2.912025 1.400134 6.077335 7.419972 4.905420 8.645018 0.000000 1.905234 6.151670 2.478976 4.696194 2.407059 8.543295 9.765625 7.221368 11.095418 2.646548 0.000000 2.794656 6.056399 1.255149 5.160314 1.403319 8.484027 9.847378 7.334751 11.048630 2.429589 1.527983 0.000000 2.846356 2.358672 4.793024 2.425386 2.450897 4.777328 6.180841 3.732252 7.338388 1.373147 4.008881 3.713988 0.000000 3.186967 1.401415 6.061139 1.266222 3.778268 3.729691 4.983723 2.448899 6.280634 2.465778 4.816161 4.891561 1.456817 0.000000 7.090196 2.645693 9.518777 4.625361 7.190415 1.107138 2.186458 2.162543 2.803822 6.145558 8.661751 8.491751 4.825160 3.961119 0.000000 7.137667 2.646725 9.550877 4.665232 7.217444 1.107129 2.186409 2.163596 2.808279 6.176914 8.708474 8.527006 4.845037 3.986681 1.778932 0.000000 8.034187 4.137399 11.165742 5.233687 8.852689 2.183743 1.108964 2.778132 2.180832 7.598045 9.838527 10.015657 6.424424 5.157465 3.100071 2.538287 0.000000 7.986471 4.133783 11.134815 5.192068 8.827364 2.183493 1.108984 2.772707 2.180706 7.568615 9.792179 9.981772 6.406167 5.133350 2.541671 3.099833 1.775359 0.000000 5.459024 2.120822 8.670206 2.725323 6.408129 2.199732 2.834326 1.106332 4.270976 5.104974 7.253768 7.492415 4.060331 2.723181 3.102053 2.537996 2.611846 3.156190 0.000000 5.398213 2.121974 8.636686 2.657944 6.379655 2.200310 2.833693 1.106184 4.267369 5.068921 7.199113 7.454075 4.038768 2.687765 2.538296 3.103186 3.162788 2.605332 1.789875 0.000000 9.628165 5.151647 12.155374 6.977542 9.817825 2.832927 2.197978 4.251659 1.106156 8.763831 11.271746 11.131387 7.430650 6.482309 3.164036 2.621077 2.546893 3.107291 4.491866 4.830446 0.000000 9.587931 5.148766 12.126925 6.945878 9.794986 2.832795 2.197587 4.247873 1.106111 8.738190 11.230954 11.100780 7.414862 6.462932 2.616108 3.171274 3.107073 2.545808 4.830304 4.482751 1.785938 0.000000 10.201279 5.945112 13.092536 7.412228 10.745668 3.532517 2.201501 4.741041 1.105155 9.577068 11.960104 11.996811 8.301732 7.164101 3.820377 3.823472 2.525920 2.526147 4.961575 4.958152 1.787070 1.787086 0.000000 2.498247 6.787180 2.830826 5.240257 3.139986 9.138847 10.322740 7.802281 11.666398 3.391951 1.101084 2.166589 4.711941 5.448422 9.183511 9.405226 10.449904 10.245880 7.906494 7.641545 11.924279 11.744673 12.509663 0.000000 2.498862 6.794959 2.829222 5.243279 3.143841 9.160586 10.343937 7.810050 11.698353 3.396387 1.100982 2.167230 4.717650 5.453906 9.381883 9.260392 10.312591 10.416279 7.701944 7.850227 11.825332 11.916245 12.540421 1.797466 0.000000 3.645708 4.943476 2.608351 4.914749 1.023097 7.261787 8.745756 6.392043 9.759049 2.114158 3.365906 2.101242 2.706275 4.152850 7.149272 7.165773 9.033934 9.018459 6.717728 6.702240 9.737155 9.722972 10.783660 4.038789 4.042819 0.000000 3.850464 2.498163 5.020304 3.363309 2.731260 4.718231 6.223871 3.988180 7.200710 2.150880 4.745328 4.123966 1.093769 2.192746 4.627920 4.630713 6.566508 6.562630 4.447459 4.446851 7.191719 7.188431 8.230397 5.451650 5.458125 2.559361 0.000000 2.3714133 0.1767840 0.1654032 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= 166 166 166 166 166 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 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= 6555 NPrTT= 32717 LenC2= 5455 LenP2D= 17541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.77D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 165 165 165 165 165 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1027.98382698643 -1027.85740123087 0.126425755563 -1028.20851130235 -0.351110071483 -1028.26078771352 -0.052276411175 -1028.33544422794 -0.074656514415 -1028.34624972505 -0.010805497111 -1028.34781662217 -0.001566897120 -1028.34793148667 -0.000114864496 -1028.34794773265 -0.000016245982 -1028.34794896452 -0.000001231876 -1028.34796426932 -0.000015304796 -1028.34796447556 -0.000000206237 -1028.34796444251 0.000000033050 -1028.34796457280 -0.000000130296 -1028.34796458434 -0.000000011536 -1028.34796458488 -0.000000000538 -1028.34796458499 -0.000000000113 -1028.34796458500 -0.000000000010 -1028.34796458498 0.000000000019 -1028.34796458 19 1.025359033222e+03 -4.366087527256e+03 1.339005756472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00808288e+00 4.00254480e-01 2.92582371e-02 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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017676262 -0.043085109 -0.004762788 -0.006534497 0.018113321 0.002010226 0.074368164 0.018433087 0.003449946 -0.030776937 -0.032495894 -0.004358080 -0.005377782 -0.015624652 -0.001921361 -0.002568133 -0.002552802 -0.000326886 -0.000744556 -0.002217532 -0.000266227 0.000180507 0.009812491 0.001102527 -0.006623090 -0.001305527 -0.000272477 0.014208707 0.000699813 0.000305070 0.023512316 -0.009583422 -0.000689162 -0.050564831 0.011500240 0.000475766 -0.015139481 0.005626545 0.000388883 -0.006795935 0.035646894 0.004089055 0.000587739 -0.003148090 -0.001094445 0.000507475 -0.003278921 0.000383136 0.000437102 0.000157700 0.000634359 0.000495381 0.000226370 -0.000568651 -0.003172831 -0.003074611 -0.000479947 -0.003167565 -0.003058600 -0.000320801 0.000666435 0.002783023 0.005761149 0.000862435 0.003993308 -0.004965367 -0.005510776 -0.002991817 -0.000442329 0.000255655 0.004601293 0.001202948 0.000268797 0.004773026 -0.000102211 0.002868781 0.000176452 0.000075533 0.000080659 0.005873417 0.000692134 0.074368164 0.014192296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1028.38941063084 -1028.38944994309 -0.000039312251 -1028.38944699817 0.000002944927 -1028.38945055399 -0.000003555821 -1028.38945061063 -0.000000056644 -1028.38945064785 -0.000000037218 -1028.38945064877 -0.000000000920 -1028.38945064882 -0.000000000050 -1028.38945064883 -0.000000000007 -1028.38945064885 -0.000000000020 -1028.38945065 10 1.024367725881e+03 -4.293041971916e+03 1.302952354139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 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 -88.125809 -18.799444 -18.773706 -18.753158 -14.079164 -10.043298 -10.024315 -10.008077 -9.956766 -9.949574 -9.923850 -9.899208 -9.897716 -9.885905 -7.725819 -5.748822 -5.744430 -5.734936 -0.998071 -0.989672 -0.921694 -0.911659 -0.759861 -0.741044 -0.725611 -0.673685 -0.644716 -0.602291 -0.578572 -0.570619 -0.525445 -0.512611 -0.461584 -0.451241 -0.448751 -0.439177 -0.435117 -0.400827 -0.400334 -0.387528 -0.381406 -0.380949 -0.364217 -0.362077 -0.351652 -0.333396 -0.331306 -0.315500 -0.310974 -0.297669 -0.293501 -0.286166 -0.251555 -0.243520 -0.243483 -0.222450 -0.211521 -0.090774 -0.042560 -0.029288 0.000069 0.029930 0.046923 0.054043 0.086943 0.088116 0.091769 0.110630 0.127140 0.132654 0.141425 0.145238 0.149836 0.155106 0.169463 0.174427 0.177269 0.183587 0.186880 0.198151 0.205412 0.223127 0.236840 0.237811 0.242123 0.249829 0.253478 0.265598 0.274872 0.283638 0.290507 0.292778 0.297006 0.304507 0.311730 0.324125 0.328899 0.342371 0.351183 0.356520 0.368846 0.387469 0.396994 0.401877 0.423462 0.440666 0.444811 0.446642 0.450917 0.474342 0.476579 0.491596 0.521580 0.539585 0.548349 0.578328 0.580884 0.593962 0.640672 0.668108 0.726539 0.731166 0.753549 0.757972 0.782273 0.788630 0.831135 0.837697 0.842478 0.853513 0.864081 0.879160 0.913999 0.918670 0.946972 0.968166 0.994639 0.999066 1.019546 1.043213 1.060686 1.077210 1.093679 1.095277 1.118782 1.127247 1.161031 1.175887 1.192112 1.236719 1.331465 1.378974 1.426604 1.624893 1.662985 1.766848 5.092354 5.124930 5.234962 7.431550 22.292496 22.390496 22.483886 22.489175 22.561423 22.572155 22.633281 22.658559 22.683737 31.447894 41.509735 41.517919 41.558414 191.687995 121.096053 29.115703 29.117359 29.117375 22.043875 15.957991 15.957353 15.957176 15.954910 15.958929 15.953697 15.959160 15.957322 15.957732 18.394128 17.455174 17.461039 17.474562 2.471649 2.452799 2.757496 2.161814 1.936090 1.644150 1.450883 1.642212 1.815155 1.734361 1.615333 1.649511 1.251925 1.816836 1.503258 1.079939 1.761818 0.996874 1.620811 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5PY 5PZ 6PX 6PY 6PZ 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 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74114 1.22719 0.97979 1.00562 1.10902 0.86595 1.78923 1.79292 1.81051 0.21206 0.21149 0.20882 0.58485 0.63151 0.85576 0.32632 0.45163 0.88059 1.13241 0.85926 0.95061 0.90604 0.97241 1.17759 1.26218 0.16267 0.38917 0.46564 1.13255 0.85915 0.97940 0.85031 1.11437 1.23287 1.02255 0.27748 0.37120 0.36497 1.13254 0.85916 0.97454 0.86532 1.28762 1.03971 1.04544 0.45156 0.21802 0.39613 1.15915 0.83110 0.82970 0.72028 0.97355 0.99691 1.15210 0.07763 0.20775 0.45387 1.17428 0.81424 0.72589 0.61092 0.85390 0.88207 0.93121 0.04561 0.12754 0.20262 1.17430 0.81432 0.72390 0.60776 0.84866 0.88255 0.92057 0.05357 0.13659 0.18343 1.17444 0.81414 0.74824 0.61944 0.73674 0.86637 0.97287 0.01771 0.09987 0.21543 1.17426 0.81437 0.72510 0.68511 0.88600 0.89589 0.91871 0.16937 0.18958 0.22842 1.17448 0.81414 0.76505 0.46042 0.90652 0.83503 0.79678 -0.02810 -0.05060 0.23826 1.17427 0.81419 0.71921 0.80532 0.83313 0.87410 0.96789 0.13593 0.13626 0.30599 1.17458 0.81416 0.79577 0.20920 0.84044 0.89589 0.73548 0.04926 0.12346 0.14944 1.17421 0.81420 0.73683 0.54061 0.87820 0.92401 0.86743 0.06453 0.14622 0.26940 1.17459 0.81402 0.80467 0.21459 0.84451 0.86262 0.75280 0.04499 0.04792 0.16634 0.51178 0.28122 0.51187 0.28069 0.51358 0.28938 0.51354 0.28946 0.51279 0.26516 0.51232 0.26402 0.51066 0.27773 0.51068 0.27758 0.51110 0.27027 0.50267 0.19563 0.50270 0.19568 0.48395 0.16693 0.50662 0.22811 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 N C C C C C C C C C H H H H H H H H H H H H H 0.315631 -0.277973 -0.204849 -0.270048 -0.402033 -0.368259 -0.345652 -0.265240 -0.686808 0.088000 -0.766283 0.212316 -0.415643 0.272948 0.206999 0.207446 0.197039 0.197002 0.222050 0.223655 0.211610 0.211740 0.218635 0.301702 0.301619 0.349128 0.265268 0.00000 -6.60611612e-01 3.99578429e-01 3.77725483e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6791 1.0156 0.0960 1.9647 -92.3492 -91.0445 -90.1635 -7.3612 -0.8943 -0.1498 -1.1635 0.1413 1.0222 -7.3612 -0.8943 -0.1498 -166.0175 45.4886 23.1929 9.4024 -67.8282 -3.5632 -2.9440 8.3244 10.8148 1.4485 -8351.6888 -590.4374 -137.6911 -244.6285 -92.5377 145.9001 -28.5883 -43.8278 -29.4535 -1363.1114 -1256.0353 -121.8782 -10.8025 -12.4842 40.3111 0 -1028.3894506 4.882E-9 5.833E-5 -0.8650173,0.105021,0.7599963,-5.472869,-0.6648616,-0.1113771 C01 [X(C9H13N1O3S1)] -0.6606116 0.3995784 0.0377725 @ 0.000065146 -0.000027049 -0.000003866 0.000196811 -0.000047631 -0.000006330 0.000109711 0.000047477 -0.000004868 0.000012593 -0.000115841 -0.000014519 0.000073787 -0.000086057 -0.000020749 0.000042767 0.000022787 0.000000464 0.000006587 -0.000021832 0.000004291 -0.000106052 -0.000048892 -0.000005205 -0.000015213 0.000012958 -0.000003453 -0.000032896 0.000097886 0.000027368 -0.000008607 -0.000055256 -0.000018402 -0.000238145 0.000012219 0.000026398 -0.000015109 -0.000077938 -0.000014365 -0.000168466 0.000244544 0.000036865 0.000000341 -0.000009917 -0.000007584 0.000002302 0.000001143 -0.000004867 -0.000001631 0.000002261 0.000002761 -0.000007506 0.000004824 0.000002787 -0.000000347 0.000004774 0.000002923 0.000012485 0.000005241 0.000010764 0.000005080 0.000003775 -0.000004240 0.000003364 -0.000001278 -0.000003792 0.000008472 0.000000827 -0.000001771 0.000003108 -0.000004618 0.000009300 0.000003417 0.000008914 0.000007036 0.000022895 0.000012087 -0.000007550 0.000025105 0.000014592 -0.000009398 202.1661999999999 AuxInfo=1/0/N:9,7,6,8,13,11,12,10,14,5,3,4,2,1/CRV:5.3,7.3,8.3,9.3,11.1,12.1/rA:27SOO1O1NCCCCC3CC3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s1s5;s1;s3s5s11;s10;s2s4s13;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s5;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000200168 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H13NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1661999999999 0 1 AuxInfo=1/0/N:9,7,6,8,13,11,12,10,14,5,3,4,2,1/CRV:5.3,7.3,8.3,9.3,11.1,12.1/rA:27SOO1O1NCCCCC3CC3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s1s5;s1;s3s5s11;s10;s2s4s13;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s5;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5679.inp" -scrdir="/scratch/" chk=000200168-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 000200168 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000242 0.000065 0.087037 0.033094 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.096861e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 937.3324383430 174 400 174 57 57 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 0 202.1661999999999 AuxInfo=1/0/N:9,7,6,8,13,11,12,10,14,5,3,4,2,1/CRV:5.3,7.3,8.3,9.3,11.1,12.1/rA:27SOO1O1NCCCCC3CC3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s1s5;s1;s3s5s11;s10;s2s4s13;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s5;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.583845 0.000000 4.023726 7.151688 0.000000 2.834589 2.345437 6.401137 0.000000 2.665047 4.807886 2.348617 4.312157 0.000000 6.878994 2.429915 9.564145 4.247949 7.216135 0.000000 8.000407 3.827509 10.970265 5.215949 8.631566 1.547379 0.000000 5.473873 1.491656 8.485650 2.751071 6.167920 1.528651 2.545688 0.000000 9.390249 4.997683 12.115671 6.660959 9.767419 2.568143 1.543679 3.924361 0.000000 1.825822 3.648482 3.599482 2.912024 1.400134 6.077335 7.419972 4.905420 8.645018 0.000000 1.905234 6.151671 2.478976 4.696194 2.407059 8.543296 9.765625 7.221368 11.095418 2.646549 0.000000 2.794656 6.056400 1.255148 5.160314 1.403320 8.484028 9.847378 7.334751 11.048630 2.429589 1.527983 0.000000 2.846355 2.358673 4.793023 2.425386 2.450896 4.777329 6.180842 3.732252 7.338389 1.373146 4.008881 3.713988 0.000000 3.186967 1.401416 6.061138 1.266223 3.778267 3.729692 4.983724 2.448899 6.280634 2.465777 4.816161 4.891561 1.456817 0.000000 7.090195 2.645692 9.518776 4.625361 7.190415 1.107138 2.186458 2.162543 2.803822 6.145557 8.661750 8.491751 4.825160 3.961119 0.000000 7.137667 2.646725 9.550876 4.665233 7.217443 1.107128 2.186409 2.163597 2.808280 6.176913 8.708474 8.527006 4.845037 3.986681 1.778932 0.000000 8.034187 4.137398 11.165742 5.233687 8.852688 2.183742 1.108964 2.778132 2.180832 7.598044 9.838527 10.015657 6.424424 5.157465 3.100071 2.538286 0.000000 7.986471 4.133783 11.134814 5.192068 8.827363 2.183493 1.108984 2.772708 2.180705 7.568615 9.792179 9.981772 6.406168 5.133350 2.541671 3.099833 1.775359 0.000000 5.459024 2.120822 8.670205 2.725323 6.408128 2.199733 2.834327 1.106331 4.270976 5.104973 7.253768 7.492414 4.060331 2.723181 3.102053 2.537996 2.611847 3.156190 0.000000 5.398214 2.121975 8.636686 2.657944 6.379655 2.200311 2.833693 1.106184 4.267368 5.068921 7.199113 7.454075 4.038769 2.687765 2.538296 3.103186 3.162788 2.605332 1.789875 0.000000 9.628164 5.151647 12.155374 6.977542 9.817825 2.832926 2.197977 4.251659 1.106156 8.763830 11.271746 11.131387 7.430651 6.482309 3.164036 2.621077 2.546893 3.107291 4.491866 4.830445 0.000000 9.587931 5.148765 12.126925 6.945878 9.794985 2.832795 2.197586 4.247874 1.106111 8.738190 11.230954 11.100781 7.414862 6.462932 2.616108 3.171274 3.107073 2.545808 4.830304 4.482751 1.785937 0.000000 10.201279 5.945111 13.092535 7.412228 10.745668 3.532516 2.201501 4.741042 1.105155 9.577067 11.960104 11.996811 8.301732 7.164101 3.820377 3.823472 2.525920 2.526146 4.961575 4.958151 1.787070 1.787085 0.000000 2.498247 6.787181 2.830826 5.240258 3.139987 9.138848 10.322740 7.802281 11.666398 3.391951 1.101084 2.166589 4.711941 5.448422 9.183511 9.405226 10.449904 10.245881 7.906494 7.641546 11.924279 11.744673 12.509663 0.000000 2.498862 6.794960 2.829222 5.243279 3.143841 9.160587 10.343938 7.810050 11.698353 3.396388 1.100982 2.167230 4.717650 5.453906 9.381883 9.260393 10.312591 10.416280 7.701944 7.850228 11.825332 11.916246 12.540420 1.797465 0.000000 3.645708 4.943476 2.608351 4.914749 1.023097 7.261787 8.745755 6.392042 9.759049 2.114159 3.365906 2.101243 2.706274 4.152850 7.149271 7.165773 9.033933 9.018459 6.717727 6.702241 9.737155 9.722972 10.783660 4.038789 4.042819 0.000000 3.850464 2.498163 5.020304 3.363309 2.731259 4.718231 6.223871 3.988180 7.200711 2.150880 4.745328 4.123966 1.093770 2.192745 4.627919 4.630713 6.566507 6.562630 4.447458 4.446851 7.191719 7.188431 8.230397 5.451650 5.458125 2.559361 0.000000 C9H13NO3S 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 0 202.1661999999999 AuxInfo=1/0/N:9,7,6,8,13,11,12,10,14,5,3,4,2,1/CRV:5.3,7.3,8.3,9.3,11.1,12.1/rA:27SOO1O1NCCCCC3CC3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s1s5;s1;s3s5s11;s10;s2s4s13;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s5;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3714135 0.1767840 0.1654032 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= 6555 NPrTT= 32717 LenC2= 5455 LenP2D= 17541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.77D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 166 166 166 166 166 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1028.00392760858 -1027.40178095983 0.602146648749 -1028.02218810901 -0.620407149184 -1028.32251998221 -0.300331873202 -1028.30595030509 0.016569677121 -1028.37431640433 -0.068366099237 -1028.38822838401 -0.013911979683 -1028.38916034764 -0.000931963632 -1028.38928755084 -0.000127203197 -1028.38929649620 -0.000008945360 -1028.38929912299 -0.000002626783 -1028.38942581528 -0.000126692294 -1028.38942596619 -0.000000150913 -1028.38942593818 0.000000028015 -1028.38942603884 -0.000000100666 -1028.38942605702 -0.000000018176 -1028.38942605735 -0.000000000334 -1028.38942605748 -0.000000000126 -1028.38942605748 0.000000000004 -1028.38942606 19 1.024367819982e+03 -4.293042151432e+03 1.302952467049e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595641. 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= 15225 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= 7.94D-15 1.19D-09 XBig12= 5.27D+02 1.72D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.94D-15 1.19D-09 XBig12= 2.00D+02 3.28D+00. 81 vectors produced by pass 2 Test12= 7.94D-15 1.19D-09 XBig12= 9.32D-01 1.16D-01. 81 vectors produced by pass 3 Test12= 7.94D-15 1.19D-09 XBig12= 7.53D-04 3.50D-03. 54 vectors produced by pass 4 Test12= 7.94D-15 1.19D-09 XBig12= 2.89D-07 9.03D-05. 11 vectors produced by pass 5 Test12= 7.94D-15 1.19D-09 XBig12= 3.50D-11 6.40D-07. 2 vectors produced by pass 6 Test12= 7.94D-15 1.19D-09 XBig12= 2.88D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.27D-14 Solved reduced A of dimension 391 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.751 0.337 121.074 1.071 0.313 75.314 409.542 -3.240 248.686 3.063 1.189 119.653 (Enter /mnt/data/applications/G09/g09/l716.exe) PT964S Sun Nov 5 13:05:41 2017 -88.12580 -18.79945 -18.77370 -18.75316 -14.07917 -10.04330 -10.02431 -10.00808 -9.95676 -9.94957 -9.92385 -9.89921 -9.89771 -9.88590 -7.72581 -5.74882 -5.74443 -5.73493 -0.99807 -0.98967 -0.92169 -0.91166 -0.75986 -0.74104 -0.72561 -0.67368 -0.64471 -0.60229 -0.57857 -0.57062 -0.52544 -0.51261 -0.46158 -0.45124 -0.44875 -0.43918 -0.43512 -0.40083 -0.40033 -0.38753 -0.38140 -0.38095 -0.36422 -0.36208 -0.35165 -0.33339 -0.33131 -0.31550 -0.31097 -0.29767 -0.29350 -0.28617 -0.25155 -0.24352 -0.24348 -0.22245 -0.21152 -0.09077 -0.04256 -0.02928 0.00007 0.02992 0.04692 0.05404 0.08695 0.08812 0.09178 0.11062 0.12714 0.13266 0.14142 0.14524 0.14984 0.15510 0.16948 0.17443 0.17727 0.18358 0.18688 0.19815 0.20541 0.22312 0.23685 0.23785 0.24212 0.24986 0.25351 0.26560 0.27488 0.28363 0.29048 0.29279 0.29701 0.30450 0.31176 0.32413 0.32890 0.34236 0.35118 0.35653 0.36885 0.38747 0.39698 0.40186 0.42344 0.44067 0.44482 0.44664 0.45092 0.47434 0.47658 0.49159 0.52159 0.53961 0.54835 0.57833 0.58086 0.59397 0.64068 0.66812 0.72653 0.73117 0.75355 0.75800 0.78227 0.78860 0.83114 0.83770 0.84247 0.85351 0.86409 0.87914 0.91400 0.91867 0.94697 0.96817 0.99464 0.99907 1.01955 1.04325 1.06071 1.07722 1.09371 1.09528 1.11878 1.12725 1.16102 1.17589 1.19212 1.23672 1.33143 1.37895 1.42659 1.62489 1.66300 1.76685 5.09236 5.12493 5.23496 7.43154 22.29250 22.39050 22.48389 22.48917 22.56144 22.57215 22.63328 22.65856 22.68374 31.44789 41.50974 41.51792 41.55841 191.68800 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 N C C C C C C C C C H H H H H H H H H H H H H 0.315540 -0.277975 -0.204854 -0.270056 -0.402029 -0.368298 -0.345662 -0.265207 -0.686779 0.087911 -0.766042 0.212324 -0.415592 0.272931 0.207010 0.207462 0.197046 0.197011 0.222047 0.223634 0.211602 0.211730 0.218622 0.301643 0.301560 0.349135 0.265287 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 S O O O N C C C C C C C C C 0.315540 -0.277975 -0.204854 -0.270056 -0.052894 0.046173 0.048395 0.180474 -0.044824 0.087911 -0.162839 0.212324 -0.150305 0.272931 0.00000 -6.73429281e-01 -3.79246908e-01 1.48578879e-03 2.42750932e+02 3.36711956e-01 1.21074379e+02 1.07141595e+00 3.12915985e-01 7.53142479e+01 -6.4956 -4.2872 0.0009 0.0013 0.0021 5.2010 25.3184 47.8276 55.7730 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 24.0970 47.8215 55.3327 74.5128 91.6573 112.7069 121.5806 135.9280 159.2116 209.2791 227.6093 233.4735 256.2109 286.0026 402.2921 417.5238 441.9163 485.1570 518.5762 545.6238 621.0643 647.5027 668.6369 711.4587 712.4367 738.7450 741.2705 798.2671 827.3318 855.8820 890.4103 892.9349 916.3612 932.5348 981.7007 1042.3194 1082.0315 1119.0822 1119.8847 1124.6037 1147.5202 1212.0477 1214.2724 1228.7491 1258.7327 1270.6679 1273.4679 1287.8828 1293.1263 1344.7402 1370.8436 1392.0658 1412.5974 1425.4072 1469.6575 1473.4708 1477.5224 1481.4007 1491.5776 1574.6385 1629.1445 1662.1390 2970.2851 2976.5072 2990.6597 2999.5808 3013.3901 3042.9644 3050.5332 3068.7430 3076.8126 3077.5889 3121.6707 3162.9612 3542.9971 4.5169 5.3665 2.0156 3.1164 5.0207 2.2414 5.1768 3.9921 3.8294 5.4693 1.2135 4.1584 4.6075 10.5792 3.7221 5.6951 5.8887 11.0185 2.1097 4.7327 7.7092 5.8009 1.9619 2.1055 6.2130 6.7206 1.0748 1.1376 1.6311 4.8136 1.6303 2.9142 2.6556 1.1641 6.0964 3.4012 2.2267 1.1650 2.2598 2.5994 1.4764 1.3523 1.8164 2.8628 2.2244 1.1849 1.3713 1.0817 2.1318 1.4311 1.5519 1.2175 1.9208 1.1116 1.0797 1.0642 1.0421 1.0662 1.0924 11.9155 7.1562 9.2952 1.0587 1.0367 1.0598 1.0567 1.1002 1.1037 1.0571 1.1046 1.0996 1.1038 1.1068 1.0918 1.0780 0.0015 0.0072 0.0036 0.0102 0.0249 0.0168 0.0451 0.0435 0.0572 0.1411 0.0370 0.1336 0.1782 0.5098 0.3549 0.5849 0.6776 1.5281 0.3343 0.8301 1.7520 1.4329 0.5168 0.6279 1.8580 2.1610 0.3480 0.4271 0.6578 2.0776 0.7616 1.3690 1.3139 0.5964 3.4616 2.1771 1.5360 0.8596 1.6698 1.9370 1.1455 1.1705 1.5780 2.5466 2.0765 1.1272 1.3103 1.0571 2.1003 1.5248 1.7183 1.3901 2.2582 1.3307 1.3740 1.3614 1.3403 1.3786 1.4319 17.4070 11.1906 15.1301 5.5030 5.4113 5.5848 5.6016 5.8863 6.0214 5.7959 6.1288 6.1333 6.1595 6.3544 6.4357 7.9730 0.0197 0.1081 0.1620 1.1305 7.3002 0.3118 2.5300 0.1337 9.7765 0.0602 0.7366 10.5179 0.3956 13.9277 8.7428 9.7031 4.9321 23.8200 10.7651 14.2870 8.4485 2.4387 29.5524 41.7607 5.2766 5.4666 9.9058 0.1403 95.1155 8.0771 5.1260 2.6318 4.3644 0.5711 167.7748 57.6743 46.5658 0.0944 490.2832 11.9953 2.4508 0.6971 228.3637 126.8542 123.2750 4.1275 23.3927 0.0807 25.7106 0.0962 17.5772 6.5463 22.9077 19.3277 0.9269 0.3414 13.1266 6.8358 18.7318 241.4039 781.9319 244.8646 26.6446 34.2196 13.9344 47.8809 6.5640 1.3746 6.6512 0.0564 54.7637 127.4491 0.3347 4.4317 41.8697 16 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.06 0.00 0.00 0.21 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.17 -0.01 0.00 -0.29 0.00 0.00 0.07 0.00 0.00 -0.17 0.00 0.00 -0.08 0.00 0.00 0.16 0.00 0.00 0.16 -0.10 -0.05 -0.03 0.09 0.04 -0.04 0.09 0.05 -0.07 -0.10 -0.04 -0.07 0.08 0.06 0.21 -0.07 -0.06 0.22 0.09 0.04 -0.33 -0.11 -0.05 -0.32 -0.01 0.00 -0.36 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