Gaussian 09 GINC-KIMIK2026 CBGUSER 000269612 EM64L-G09RevD.01 27-Feb-2018 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 247.63389999999987 0 1 AuxInfo=1/0/N:16,15,14,12,10,13,11,7,6,9,8,1,4,5,3,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:25ClSOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s2;s2;;s6;s3s6;s1s7;s6;s8;s7;s9s11;s10;s12s14;s2;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24947.inp" -scrdir="/scratch/" chk=000269612.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 000269612 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 35 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 6 6 6 7 7 8 9 10 10 11 11 12 12 13 14 14 15 16 16 16 9 3 4 5 16 8 7 8 10 9 12 11 13 14 17 13 18 15 19 20 15 21 22 23 24 25 1.725 1.7257 1.4338 1.4291 1.7302 1.3732 1.4205 1.4418 1.4266 1.4332 1.4284 1.3762 1.3732 1.3736 1.0907 1.4206 1.095 1.3747 1.0907 1.0919 1.4234 1.0886 1.09 1.1029 1.1065 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 7 7 8 6 6 9 3 3 6 1 1 7 6 6 14 8 8 13 7 7 15 9 9 11 10 10 15 12 12 14 2 2 2 23 23 24 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 4 5 16 5 16 16 8 8 10 10 9 12 12 6 11 11 7 13 13 14 17 17 13 18 18 15 19 19 11 20 20 15 21 21 14 22 22 23 24 25 24 25 25 107.0244 106.1743 95.5127 120.9551 111.8007 111.9024 122.1081 118.2025 119.7214 122.076 117.8918 118.7574 123.3507 114.326 123.118 122.4879 118.8295 118.6576 122.5129 120.295 118.0914 121.6135 118.9059 122.3159 118.7732 120.377 119.3892 120.2338 119.9962 121.2691 118.7344 120.1255 120.9431 118.9314 120.7236 120.5552 118.7212 113.5552 112.9952 113.4609 105.0738 106.0433 104.9045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 16 3 3 3 4 4 4 5 5 5 2 2 8 8 10 10 7 7 10 10 7 7 8 8 6 6 12 12 6 6 9 9 3 3 6 6 1 1 7 7 6 6 17 17 8 8 18 18 7 7 19 19 10 10 21 21 2 2 2 2 2 2 2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 3 3 3 16 16 16 16 16 16 16 16 16 8 8 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 8 8 8 23 24 25 23 24 25 23 24 25 6 11 9 12 9 12 3 11 3 11 14 17 14 17 1 13 1 13 15 19 15 19 13 18 13 18 11 20 11 20 15 21 15 21 9 20 9 20 14 22 14 22 12 22 12 22 -55.6796 74.7804 -170.4987 -118.0453 1.506 120.7659 131.1368 -109.3119 9.9479 -8.1422 111.4091 -129.3311 -147.3509 35.5841 -0.2834 179.8365 179.7293 -0.1508 -177.2126 -0.1268 2.7744 179.8601 0.0941 -179.7914 -179.8927 0.2219 -179.7328 0.2869 0.1415 -179.8388 0.0872 -179.9439 -179.786 0.1829 177.3683 -1.8048 0.5392 -178.6339 -179.8555 -0.0525 0.1248 179.9278 0.0288 -179.8738 179.9101 0.0075 -0.5347 179.6574 178.6681 -1.1399 0.0348 179.9554 -179.9338 -0.0132 -0.0945 179.9835 179.8101 -0.112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 150 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6658 LenP2D= 21651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.74D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00640 0.00863 0.01691 0.01716 0.01744 0.01911 0.01944 0.01968 0.02010 0.02082 0.02094 0.02116 0.02154 0.02163 0.02230 0.02252 0.02297 0.02463 0.03245 0.06678 0.06981 0.08519 0.12784 0.14271 0.15146 0.15582 0.15968 0.15999 0.16001 0.16011 0.16166 0.16277 0.17065 0.20404 0.21983 0.22159 0.22564 0.22575 0.24265 0.24626 0.24967 0.25338 0.26767 0.27279 0.30516 0.32975 0.33366 0.33404 0.34281 0.34584 0.34727 0.34754 0.34848 0.35029 0.37564 0.38697 0.39512 0.39935 0.41305 0.41803 0.44955 0.48119 0.48353 0.48829 0.50335 0.50598 0.56337 1.00846 RFO step: Lambda=-8.19119728D-07. 1 2 3 0.00192041 0.00000237 0.00000000 0.00000192 0.00000089 0.00000089 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 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 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 3.43970 4.03567 3.08431 3.08409 3.60575 2.56591 2.73933 2.75278 2.69330 2.71387 2.70554 2.67747 2.64576 2.64582 2.06713 2.67577 2.06694 2.64203 2.06748 2.06578 2.69724 2.06918 2.06937 2.07664 2.07429 2.07310 1.88752 2.00804 1.61568 2.09692 1.90611 1.88693 2.02551 2.08716 2.08178 2.11421 2.04701 2.07777 2.15838 2.09926 2.09089 2.09259 2.08598 2.04953 2.14762 2.10361 2.06745 2.11212 2.10628 2.07203 2.10478 2.10160 2.07706 2.10452 2.08459 2.09623 2.10235 2.09948 2.09399 2.08971 2.10202 2.09209 2.08907 1.85377 1.84538 1.84731 1.96873 1.97463 1.96114 -0.75748 1.64127 -2.69799 -3.12286 -1.02709 1.05679 1.23643 -2.95099 -0.86710 -1.07331 1.02245 3.10633 -1.63464 1.53902 -0.01287 3.13504 3.11922 -0.01606 -3.06382 0.04568 0.08746 -3.08623 0.00801 -3.13186 3.13995 0.00008 3.13983 -0.01375 -0.00839 3.12122 0.01328 -3.13278 -3.12157 0.01555 3.05688 -0.06982 -0.05277 3.10372 3.13739 0.00331 0.00755 -3.12653 0.00307 -3.13607 -3.14029 0.00375 0.02642 -3.12271 -3.13034 0.00371 -0.00230 3.13653 -3.13935 -0.00052 -0.00607 3.13829 3.13308 -0.00575 0.00002 -0.00007 0.00027 0.00032 -0.00045 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00007 0.00006 -0.00011 0.00002 0.00000 -0.00007 0.00006 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00005 0.00005 -0.00005 -0.00003 -0.00004 -0.00007 0.00009 -0.00004 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 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 0.00006 -0.00233 -0.00006 0.00003 -0.00158 0.00029 0.00000 -0.00005 0.00007 -0.00001 0.00002 -0.00010 -0.00002 -0.00006 -0.00002 -0.00001 0.00001 -0.00005 0.00000 -0.00001 0.00006 0.00000 0.00000 0.00004 0.00002 0.00002 0.00103 -0.00026 -0.00056 0.00045 -0.00025 -0.00075 0.00039 -0.00007 0.00000 0.00007 0.00002 -0.00001 -0.00001 -0.00010 0.00005 0.00005 -0.00006 0.00003 0.00003 0.00000 -0.00011 0.00011 0.00005 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00007 0.00006 0.00001 -0.00001 0.00011 -0.00009 0.00003 0.00003 -0.00005 -0.00012 0.00022 0.00095 -0.00036 -0.00024 -0.00031 -0.00171 -0.00022 -0.00141 0.00188 0.00153 0.00174 0.00104 0.00068 0.00089 0.00121 0.00085 0.00107 -0.00160 -0.00172 -0.00037 -0.00032 -0.00019 -0.00014 0.00006 0.00019 -0.00012 0.00000 0.00008 0.00013 0.00026 0.00032 0.00014 0.00016 0.00009 0.00011 0.00008 0.00010 0.00013 0.00015 0.00035 -0.00003 0.00023 -0.00015 0.00027 0.00018 0.00025 0.00016 0.00004 0.00009 -0.00001 0.00004 -0.00045 -0.00036 -0.00006 0.00003 0.00005 0.00012 0.00003 0.00010 -0.00011 -0.00018 -0.00016 -0.00023 -0.00007 0.00076 0.00049 0.00055 -0.00101 -0.00021 -0.00004 0.00002 0.00003 0.00003 0.00004 0.00010 0.00007 0.00001 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00006 0.00029 0.00000 -0.00033 -0.00013 0.00019 -0.00006 0.00040 0.00006 0.00005 -0.00011 0.00003 -0.00003 0.00000 0.00007 -0.00001 -0.00007 0.00005 0.00003 -0.00008 -0.00002 -0.00006 0.00008 0.00002 -0.00009 0.00007 0.00000 0.00001 -0.00001 0.00005 -0.00005 0.00000 -0.00002 0.00006 -0.00005 0.00002 0.00003 -0.00005 0.00041 0.00011 0.00004 -0.00028 -0.00007 -0.00013 -0.00068 -0.00057 -0.00082 -0.00017 -0.00023 -0.00031 -0.00039 -0.00045 -0.00052 -0.00031 -0.00037 -0.00044 0.00190 0.00220 0.00022 0.00012 -0.00004 -0.00014 0.00000 -0.00030 0.00026 -0.00004 0.00007 0.00004 -0.00019 -0.00022 -0.00040 0.00005 -0.00028 0.00016 0.00015 0.00001 0.00004 -0.00011 -0.00019 0.00003 0.00010 0.00032 0.00019 0.00018 -0.00025 -0.00025 0.00000 -0.00002 0.00003 0.00001 0.00017 0.00017 -0.00006 -0.00005 -0.00008 -0.00009 0.00006 0.00006 0.00001 0.00001 0.00003 0.00004 -0.00001 -0.00157 0.00043 0.00058 -0.00259 0.00008 -0.00005 -0.00003 0.00010 0.00002 0.00006 0.00000 0.00005 -0.00005 0.00001 -0.00004 0.00002 -0.00004 0.00000 -0.00001 0.00008 0.00000 0.00001 0.00006 0.00001 -0.00004 0.00132 -0.00026 -0.00089 0.00032 -0.00006 -0.00081 0.00079 -0.00001 0.00005 -0.00005 0.00005 -0.00004 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00007 -0.00005 -0.00003 -0.00017 0.00020 0.00006 -0.00013 0.00007 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00017 -0.00014 0.00004 0.00006 -0.00010 0.00029 0.00033 0.00099 -0.00063 -0.00031 -0.00043 -0.00239 -0.00080 -0.00223 0.00171 0.00129 0.00143 0.00065 0.00023 0.00037 0.00091 0.00048 0.00062 0.00030 0.00047 -0.00015 -0.00021 -0.00023 -0.00028 0.00006 -0.00011 0.00014 -0.00003 0.00015 0.00017 0.00007 0.00010 -0.00025 0.00021 -0.00020 0.00027 0.00023 0.00010 0.00017 0.00005 0.00016 0.00000 0.00033 0.00017 0.00046 0.00036 0.00000 -0.00009 0.00004 0.00007 0.00002 0.00005 -0.00028 -0.00019 -0.00012 -0.00002 -0.00004 0.00003 0.00009 0.00016 -0.00010 -0.00017 -0.00013 -0.00020 3.43969 4.03410 3.08474 3.08467 3.60316 2.56599 2.73928 2.75276 2.69340 2.71389 2.70560 2.67747 2.64581 2.64577 2.06714 2.67572 2.06696 2.64199 2.06748 2.06578 2.69732 2.06919 2.06938 2.07670 2.07430 2.07306 1.88884 2.00778 1.61479 2.09723 1.90605 1.88612 2.02630 2.08715 2.08183 2.11416 2.04706 2.07773 2.15837 2.09923 2.09093 2.09257 2.08596 2.04960 2.14757 2.10358 2.06729 2.11232 2.10634 2.07190 2.10485 2.10160 2.07706 2.10452 2.08456 2.09624 2.10236 2.09945 2.09416 2.08957 2.10206 2.09215 2.08897 1.85405 1.84571 1.84830 1.96810 1.97432 1.96071 -0.75987 1.64048 -2.70023 -3.12114 -1.02580 1.05822 1.23709 -2.95076 -0.86673 -1.07241 1.02293 3.10696 -1.63434 1.53949 -0.01302 3.13483 3.11899 -0.01634 -3.06376 0.04557 0.08760 -3.08626 0.00816 -3.13169 3.14002 0.00018 3.13958 -0.01353 -0.00859 3.12148 0.01351 -3.13268 -3.12140 0.01560 3.05704 -0.06982 -0.05243 3.10389 3.13785 0.00368 0.00755 -3.12662 0.00311 -3.13600 -3.14028 0.00380 0.02615 -3.12289 -3.13046 0.00369 -0.00233 3.13656 -3.13926 -0.00037 -0.00617 3.13812 3.13295 -0.00595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000445 0.000059 0.008825 0.001920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.888182e-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 1 2 2 2 2 3 6 6 6 7 7 8 9 10 10 11 11 12 12 13 14 14 15 16 16 16 9 3 4 5 16 8 7 8 10 9 12 11 13 14 17 13 18 15 19 20 15 21 22 23 24 25 1.8202 2.1356 1.6321 1.632 1.9081 1.3578 1.4496 1.4567 1.4252 1.4361 1.4317 1.4169 1.4001 1.4001 1.0939 1.416 1.0938 1.3981 1.0941 1.0932 1.4273 1.095 1.0951 1.0989 1.0977 1.097 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 7 7 8 6 6 9 3 3 6 1 1 7 6 6 14 8 8 13 7 7 15 9 9 11 10 10 15 12 12 14 2 2 2 23 23 24 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 4 5 16 5 16 16 8 8 10 10 9 12 12 6 11 11 7 13 13 14 17 17 13 18 18 15 19 19 11 20 20 15 21 21 14 22 22 23 24 25 24 25 25 108.1468 115.0524 92.5719 120.1445 109.2118 108.1133 116.053 119.5855 119.277 121.1352 117.2851 119.0477 123.6662 120.2785 119.7993 119.8967 119.5176 117.4295 123.0495 120.5278 118.4564 121.0157 120.6807 118.7185 120.5953 120.4128 119.0067 120.58 119.4381 120.1049 120.4556 120.2915 119.9768 119.7316 120.437 119.868 119.6949 106.213 105.7325 105.8431 112.8001 113.1379 112.3652 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 5 16 3 3 3 4 4 4 5 5 5 2 2 8 8 10 10 7 7 10 10 7 7 8 8 6 6 12 12 6 6 9 9 3 3 6 6 1 1 7 7 6 6 17 17 8 8 18 18 7 7 19 19 10 10 21 2 2 2 2 2 2 2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 3 3 3 16 16 16 16 16 16 16 16 16 8 8 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 8 8 8 23 24 25 23 24 25 23 24 25 6 11 9 12 9 12 3 11 3 11 14 17 14 17 1 13 1 13 15 19 15 19 13 18 13 18 11 20 11 20 15 21 15 21 9 20 9 20 14 22 14 22 12 22 12 -43.4002 94.0379 -154.5837 -178.9266 -58.8482 60.5496 70.8424 -169.0791 -49.6814 -61.4964 58.5821 177.9798 -93.6581 88.1791 -0.7373 179.6243 178.7184 -0.92 -175.5438 2.6173 5.0109 -176.8281 0.4588 -179.4424 179.9059 0.0047 179.899 -0.7876 -0.4809 178.8325 0.7608 -179.4953 -178.853 0.8909 175.1466 -4.0001 -3.0233 177.83 179.7594 0.1898 0.4325 -179.1371 0.1758 -179.6837 -179.9255 0.2149 1.514 -178.9179 -179.3554 0.2127 -0.1318 179.7098 -179.8716 -0.0301 -0.3476 179.8106 179.5123 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.63389999999987 AuxInfo=1/0/N:16,15,14,12,10,13,11,7,6,9,8,1,4,5,3,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:25ClSOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s2;s2;;s6;s3s6;s1s7;s6;s8;s7;s9s11;s10;s12s14;s2;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.009158 0.000000 5.867507 1.725669 0.000000 6.934618 1.433798 2.546082 0.000000 7.197209 1.429063 2.528650 2.491155 0.000000 4.029501 3.926299 2.365479 4.530225 4.213791 0.000000 2.722848 5.117597 3.665796 5.500152 5.327605 1.420549 0.000000 4.497201 2.717120 1.373213 3.114789 3.246812 1.441759 2.456102 0.000000 1.725006 5.327147 4.142604 5.354821 5.588518 2.444742 1.433178 2.772365 0.000000 5.184415 4.342393 2.765975 5.262217 4.532168 1.426592 2.462230 2.509649 3.756112 0.000000 4.000147 3.159240 2.417619 2.948728 3.712738 2.470676 2.853759 1.376243 2.419501 3.774980 0.000000 3.066812 6.344304 4.816604 6.858910 6.453303 2.451695 1.428424 3.760847 2.518993 2.815081 4.281942 0.000000 2.670798 4.551605 3.693345 4.291942 4.933886 2.837459 2.460712 2.408746 1.373160 4.264046 1.420560 3.777421 0.000000 5.346449 5.700039 4.139205 6.625539 5.780056 2.428780 2.824197 3.757797 4.256237 1.373604 4.899370 2.432059 5.095245 0.000000 4.440178 6.577819 4.996089 7.323538 6.636619 2.807629 2.432284 4.248933 3.762429 2.423899 5.101648 1.374658 4.892929 1.423360 0.000000 8.371310 1.730233 2.558381 2.625285 2.623095 4.869129 6.215588 3.891569 6.651771 4.863961 4.591986 7.297805 5.997930 6.158553 7.270245 0.000000 6.146012 3.826459 2.400537 4.919527 4.055486 2.165710 3.437347 2.718248 4.609174 1.090742 4.090922 3.905601 4.874970 2.155744 3.426327 4.037104 0.000000 4.841917 2.879356 2.721390 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7.723841 1.102886 4.392852 5.230928 8.908104 7.539227 6.744438 8.666309 0.000000 8.233048 2.390345 2.431212 3.311999 3.323770 4.527101 5.911420 3.780511 6.516858 4.312729 4.692651 6.872513 6.035789 5.535206 6.714295 1.106468 3.414853 4.652575 7.912954 6.836421 5.794459 7.661291 1.753667 0.000000 8.989447 2.393846 3.347545 2.728145 3.433150 5.692132 6.986944 4.601504 7.293878 5.788371 5.097213 8.128838 6.510621 7.093391 8.169576 1.103165 4.995690 4.668790 9.110998 7.096922 7.454955 9.173448 1.762333 1.751900 0.000000 0.7823287 0.2684168 0.2095210 -9.97797 -9.95988 -9.95881 -9.92945 -9.92783 -9.91755 -9.91209 -9.91153 -9.91126 -9.91093 -9.91031 -9.18811 -7.96835 -7.01326 -7.00003 -6.99949 -5.98801 -5.98554 -5.98359 -1.14095 -1.01078 -0.99724 -0.83629 -0.79643 -0.78167 -0.75438 -0.70107 -0.69120 -0.66489 -0.61814 -0.57811 -0.57595 -0.55206 -0.51576 -0.49046 -0.47530 -0.46710 -0.45707 -0.44793 -0.42354 -0.41657 -0.41001 -0.39938 -0.39445 -0.39209 -0.38249 -0.37389 -0.35520 -0.34641 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70679 -88.36598 -18.81648 -18.78500 -18.78428 -9.97797 -9.95988 -9.95881 -9.92945 -9.92783 -9.91755 -9.91209 -9.91153 -9.91126 -9.91093 -9.91031 -9.18811 -7.96835 -7.01326 -7.00003 -6.99949 -5.98801 -5.98554 -5.98359 -1.14095 -1.01078 -0.99724 -0.83629 -0.79643 -0.78167 -0.75438 -0.70107 -0.69120 -0.66489 -0.61814 -0.57811 -0.57595 -0.55206 -0.51576 -0.49046 -0.47530 -0.46710 -0.45707 -0.44793 -0.42354 -0.41657 -0.41001 -0.39938 -0.39445 -0.39209 -0.38249 -0.37389 -0.35520 -0.34641 -0.32502 -0.32150 -0.31085 -0.30649 -0.30066 -0.28991 -0.28415 -0.27190 -0.26864 -0.24455 -0.23584 -0.19362 -0.08115 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AuxInfo=1/0/N:15,14,12,10,13,11,7,6,9,8,1,3;16,4,5,2/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;2.1,3.1,4.3/rA:25ClS3O1O1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;s2;;s6;s3s6;s1s7;s6;s8;s7;s9s11;s10;s12s14;s2;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.276766 0.000000 6.001863 2.135583 0.000000 6.969028 1.632145 3.065257 0.000000 8.006588 1.632032 3.189978 2.828916 0.000000 4.151447 3.841083 2.441365 4.372105 4.291845 0.000000 2.819828 5.094298 3.751539 5.307393 5.562553 1.449591 0.000000 4.646689 2.991912 1.357821 3.412279 3.955382 1.456710 2.511661 0.000000 1.820211 5.528102 4.183175 5.386698 6.312222 2.464225 1.436118 2.827207 0.000000 5.299870 3.964500 2.880545 4.875370 3.888087 1.425232 2.480582 2.510035 3.770240 0.000000 4.089787 3.747285 2.400692 3.595758 4.987449 2.487367 2.879363 1.416858 2.431833 3.794526 0.000000 3.151139 6.146415 4.923157 6.456244 6.306569 2.483239 1.431711 3.813728 2.528211 2.841808 4.310772 0.000000 2.760669 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2.866266 5.766572 4.579650 5.210287 6.973081 3.959631 3.475853 3.452709 2.165778 5.384445 2.183823 4.692293 1.093166 6.207173 5.916684 6.803886 5.988701 2.526750 4.858025 0.000000 6.518757 5.684833 4.934847 6.690469 5.055873 3.445393 3.940830 4.673510 5.375331 2.165927 5.914299 3.438648 6.210482 1.094964 2.187773 6.992801 2.510877 6.828882 4.346738 7.283395 0.000000 5.140047 7.200524 6.198921 7.787376 6.885321 3.939012 3.448273 5.395680 4.686114 3.439110 6.217375 2.163039 5.927147 2.187456 1.095061 8.720274 4.351750 7.289537 2.500050 6.844952 2.512831 0.000000 9.536616 2.453423 3.937786 3.161472 3.060763 6.125351 7.435110 5.105366 7.775291 6.138365 5.665688 8.521882 7.030469 7.403742 8.506645 1.098912 5.333108 5.243046 9.505512 7.643104 7.686900 9.487029 0.000000 8.923060 2.445700 2.938167 3.769938 3.028976 5.210123 6.612501 4.283320 7.106415 5.087086 5.095942 7.643860 6.490510 6.361476 7.536936 1.097667 4.193693 4.843640 8.674335 7.231333 6.608942 8.511408 1.829579 0.000000 8.437640 2.446872 2.959219 2.986209 3.763371 5.345595 6.569469 4.073864 6.694182 5.688006 4.378279 7.812239 5.776130 7.068007 8.021581 1.097036 5.050771 3.783666 8.737437 6.296245 7.552069 9.076119 1.832628 1.823393 0.000000 0.7302442 0.2515758 0.2036772 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= 187 187 187 187 187 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6613 LenP2D= 21287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.12D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 187 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1506.57232734658 -1506.59688356479 -0.024556218210 -1506.90340647320 -0.306522908407 -1506.18854428634 0.714862186861 -1507.05925317541 -0.870708889065 -1507.11027556940 -0.051022393995 -1507.12712454985 -0.016848980447 -1507.12983873946 -0.002714189615 -1507.13017022067 -0.000331481209 -1507.13018320659 -0.000012985921 -1507.13018522076 -0.000002014170 -1507.13010034836 0.000084872398 -1507.13010069652 -0.000000348154 -1507.13010047376 0.000000222755 -1507.13010091802 -0.000000444255 -1507.13010095040 -0.000000032383 -1507.13010095134 -0.000000000939 -1507.13010095140 -0.000000000059 -1507.13010095144 -0.000000000035 -1507.13010095140 0.000000000031 -1507.13010095 20 1.503809634170e+03 -6.195778713576e+03 1.863909414746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.48345474e-01 1.38202085e+00 -9.62281813e-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 17 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.041587678 -0.023440260 0.004797039 0.016140056 0.089795153 -0.085066780 0.016068957 0.035218386 -0.030823329 -0.039014071 -0.188138342 -0.061753910 0.002741417 0.042420099 0.202874025 -0.013823382 -0.000625628 0.000364866 0.009332092 -0.006460433 0.000604358 0.020362527 0.005682868 0.001687566 -0.016903086 0.020315722 -0.002347527 -0.016569702 -0.006505227 -0.001122484 -0.000208903 -0.018736598 -0.000468236 0.004232976 -0.013309711 0.000985818 -0.011990391 -0.006783403 0.000226144 0.010853679 0.010181252 0.000504613 0.002714913 0.015501035 -0.000654465 -0.046236723 0.059801389 -0.046976254 -0.001255649 0.001123266 -0.000142851 0.001500576 0.002719221 -0.000251107 0.001432432 -0.001755958 0.000212362 0.001839296 -0.000999995 0.000111506 -0.001194854 0.004527583 -0.000259141 0.003713211 0.001186270 0.000256564 0.004777916 -0.006148760 0.007514903 0.005591947 -0.006922034 0.005216041 0.004307087 -0.008645894 0.004510277 0.202874025 0.039212954 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1507.23247475575 -1507.23268106929 -0.000206313544 -1507.23267411864 0.000006950652 -1507.23268132540 -0.000007206759 -1507.23290926302 -0.000227937622 -1507.23290587571 0.000003387305 -1507.23290943364 -0.000003557924 -1507.23290970313 -0.000000269491 -1507.23291003588 -0.000000332752 -1507.23291012619 -0.000000090307 -1507.23291012784 -0.000000001653 -1507.23291012904 -0.000000001195 -1507.23291012917 -0.000000000136 -1507.23291012917 -0.000000000001 -1507.23291012917 0.000000000001 -1507.23291013 15 1.501780758966e+03 -6.084469958575e+03 1.810249207693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97484 1.00981 1.09206 0.92431 1.78837 1.79776 1.80123 0.22834 0.22752 0.22778 0.74107 0.86172 0.90001 0.68233 0.84829 0.94739 0.74115 1.22720 0.97921 1.00470 1.17739 0.56952 1.79857 1.79442 1.79605 0.21044 0.20863 0.20997 0.70174 0.67580 0.67753 0.58792 0.22944 0.42863 1.13265 0.85902 0.97195 0.92101 1.05439 1.28550 0.98315 0.29320 0.45874 0.40957 1.13290 0.85888 0.98495 1.01695 1.16931 0.95010 1.12270 0.48808 0.35194 0.43676 1.13290 0.85889 0.98433 1.01846 1.17889 0.89749 1.16640 0.48497 0.32599 0.46265 1.17435 0.81377 0.75504 0.47280 0.89397 0.92689 0.78463 -0.16997 -0.06999 0.18916 1.17433 0.81381 0.75375 0.43494 0.91763 0.89664 0.80079 -0.22475 -0.29640 0.18096 1.17442 0.81389 0.77141 0.33223 0.81667 0.91849 0.80342 -0.00928 0.06502 0.17916 1.17452 0.81376 0.74676 0.74825 0.80463 0.90545 0.80924 0.07908 0.04557 0.24835 1.17438 0.81400 0.75520 0.55693 0.94635 0.91264 0.75438 0.16516 0.06209 0.21696 1.17442 0.81401 0.76007 0.55104 0.92927 0.92179 0.74849 0.13852 0.06610 0.22734 1.17438 0.81401 0.75383 0.54966 0.92304 0.92903 0.76057 0.14442 0.10456 0.22952 1.17437 0.81409 0.75436 0.51649 0.89143 0.95371 0.77659 -0.02531 0.14673 0.21483 1.17442 0.81413 0.75771 0.53572 0.90207 0.94799 0.74973 -0.02316 0.15253 0.22139 1.17442 0.81414 0.75718 0.53157 0.92174 0.92497 0.75636 0.09627 0.01775 0.23071 1.17432 0.81425 0.73948 0.79592 0.82562 0.98146 0.87610 0.16023 0.22019 0.16039 0.51008 0.21301 0.50965 0.23234 0.51159 0.22639 0.51013 0.22806 0.51476 0.24595 0.51489 0.24849 0.50075 0.21368 0.50067 0.21198 0.50092 0.21650 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 Cl S O O O C C C C C C C C C C C H H H H H H H H H -0.020690 0.981672 -0.369180 -0.512566 -0.510969 0.229339 0.548308 0.134580 -0.375611 -0.358090 -0.331051 -0.383018 -0.217293 -0.232525 -0.225101 -0.747949 0.276906 0.258016 0.262016 0.261809 0.239283 0.236619 0.285569 0.287345 0.282579 0.00000 -6.73153677e-02 2.74947658e-02 -1.26666104e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1711 0.0699 -3.2195 3.2248 -88.4946 -101.8268 -116.0309 5.5368 13.9915 0.1207 13.6228 0.2907 -13.9135 5.5368 13.9915 0.1207 -73.5361 -4.9923 -23.6141 23.3669 31.6354 -37.8276 10.0909 -3.8553 -21.6014 9.2077 -3799.6528 -1689.8477 -404.1954 363.1208 213.5963 477.9154 -61.9386 57.9904 -67.6882 -1067.5040 -860.1951 -394.6826 -23.1781 69.5289 125.9605 0 -1507.2329101 3.274E-9 1.093E-4 10.1282325,0.2160966,-10.3443291,4.1164506,10.4023181,0.0897502 C01 [X(C11H9Cl1O3S1)] -0.0673154 0.0274948 -1.266661 @ 0.000019089 -0.000007705 -0.000002584 -0.000174519 -0.000105934 -0.000581302 -0.000062933 0.000005436 0.000044946 -0.000062362 -0.000212772 0.000166170 -0.000042610 0.000296220 0.000120281 0.000023023 -0.000021199 -0.000005832 -0.000025767 -0.000001067 -0.000005043 -0.000057211 0.000044555 -0.000017269 0.000018329 -0.000000485 0.000029551 -0.000002665 0.000024684 0.000000721 0.000042154 -0.000046141 -0.000005643 0.000011206 0.000005628 -0.000007227 -0.000040735 -0.000001177 -0.000006682 -0.000016774 0.000010379 -0.000008655 0.000014321 -0.000011138 0.000007609 0.000442251 -0.000027828 0.000333785 -0.000009849 -0.000014233 -0.000004553 -0.000003774 0.000009772 -0.000001726 0.000002496 -0.000000904 0.000002129 0.000001489 -0.000000505 0.000005379 0.000011015 0.000003944 0.000003639 0.000001981 0.000006483 -0.000003599 -0.000029057 0.000021058 -0.000022376 -0.000039905 -0.000006479 -0.000011730 -0.000019194 0.000029408 -0.000029990 247.63389999999987 AuxInfo=1/0/N:15,14,12,10,13,11,7,6,9,8,1,3;16,4,5,2/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;2.1,3.1,4.3/rA:25ClS3O1O1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;s2;;s6;s3s6;s1s7;s6;s8;s7;s9s11;s10;s12s14;s2;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000269612 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H9ClO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.63389999999987 0 1 AuxInfo=1/0/N:15,14,12,10,13,11,7,6,9,8,1,3;16,4,5,2/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;2.1,3.1,4.3/rA:25ClS3O1O1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;s2;;s6;s3s6;s1s7;s6;s8;s7;s9s11;s10;s12s14;s2;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26201.inp" -scrdir="/scratch/" chk=000269612-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 000269612 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 35 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000654 0.000125 0.106961 0.033421 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.087329e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1265.2070916596 194 444 194 66 66 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 25 25 25 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 0 247.63389999999987 AuxInfo=1/0/N:15,14,12,10,13,11,7,6,9,8,1,3;16,4,5,2/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;2.1,3.1,4.3/rA:25ClS3O1O1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;s2;;s6;s3s6;s1s7;s6;s8;s7;s9s11;s10;s12s14;s2;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.276766 0.000000 6.001862 2.135583 0.000000 6.969028 1.632145 3.065256 0.000000 8.006588 1.632033 3.189978 2.828917 0.000000 4.151447 3.841083 2.441366 4.372105 4.291845 0.000000 2.819828 5.094298 3.751539 5.307393 5.562553 1.449591 0.000000 4.646689 2.991912 1.357821 3.412278 3.955381 1.456710 2.511661 0.000000 1.820211 5.528102 4.183174 5.386698 6.312221 2.464225 1.436118 2.827207 0.000000 5.299870 3.964500 2.880545 4.875370 3.888087 1.425232 2.480582 2.510035 3.770240 0.000000 4.089787 3.747285 2.400692 3.595758 4.987449 2.487366 2.879362 1.416857 2.431833 3.794526 0.000000 3.151139 6.146415 4.923158 6.456245 6.306569 2.483239 1.431712 3.813729 2.528211 2.841808 4.310772 0.000000 2.760668 4.996989 3.694601 4.665330 6.092744 2.866534 2.493139 2.461658 1.400076 4.291452 1.415954 3.814887 0.000000 5.459546 5.232178 4.279718 6.082224 4.888452 2.453328 2.845940 3.790340 4.280474 1.400108 4.940202 2.452297 5.142328 0.000000 4.546911 6.201353 5.129258 6.781960 6.024161 2.844009 2.455827 4.300647 3.792330 2.452249 5.146992 1.398101 4.948487 1.427319 0.000000 8.677724 1.908081 2.926978 2.890371 2.870644 5.228319 6.553520 4.154576 6.891376 5.313903 4.756533 7.676990 6.151676 6.635695 7.709920 0.000000 6.270394 3.385456 2.530739 4.591258 3.145987 2.171076 3.465037 2.714677 4.633307 1.093876 4.123058 3.935632 4.910699 2.176049 3.451200 4.543035 0.000000 4.946344 3.707311 2.627411 3.371371 5.172423 3.472300 3.973035 2.166365 3.427632 4.671220 1.093777 5.404291 2.185818 5.906637 6.211225 4.374251 4.813073 0.000000 2.687678 7.110492 5.887225 7.270468 7.318813 3.471937 2.183090 4.690842 2.768688 3.935864 4.946648 1.094062 4.164333 3.448220 2.169794 8.662235 5.029673 6.026438 0.000000 2.866266 5.766572 4.579650 5.210287 6.973082 3.959631 3.475853 3.452709 2.165778 5.384445 2.183823 4.692294 1.093166 6.207173 5.916684 6.803887 5.988702 2.526751 4.858025 0.000000 6.518757 5.684833 4.934847 6.690469 5.055873 3.445394 3.940831 4.673511 5.375332 2.165927 5.914299 3.438648 6.210483 1.094965 2.187773 6.992801 2.510876 6.828883 4.346739 7.283396 0.000000 5.140048 7.200524 6.198922 7.787377 6.885322 3.939013 3.448274 5.395681 4.686114 3.439110 6.217375 2.163039 5.927147 2.187456 1.095062 8.720275 4.351750 7.289538 2.500051 6.844953 2.512832 0.000000 9.536616 2.453422 3.937786 3.161472 3.060762 6.125351 7.435109 5.105366 7.775291 6.138365 5.665688 8.521883 7.030470 7.403742 8.506645 1.098912 5.333108 5.243046 9.505512 7.643105 7.686899 9.487029 0.000000 8.923060 2.445700 2.938166 3.769938 3.028976 5.210123 6.612501 4.283320 7.106415 5.087086 5.095942 7.643861 6.490511 6.361476 7.536936 1.097667 4.193693 4.843640 8.674335 7.231333 6.608942 8.511409 1.829579 0.000000 8.437640 2.446872 2.959219 2.986209 3.763371 5.345595 6.569468 4.073864 6.694182 5.688006 4.378279 7.812239 5.776131 7.068007 8.021581 1.097036 5.050771 3.783666 8.737437 6.296245 7.552069 9.076120 1.832628 1.823393 0.000000 C11H9ClO3S 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 0 247.63389999999987 AuxInfo=1/0/N:15,14,12,10,13,11,7,6,9,8,1,3;16,4,5,2/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;2.1,3.1,4.3/rA:25ClS3O1O1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;s2;;s6;s3s6;s1s7;s6;s8;s7;s9s11;s10;s12s14;s2;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7302443 0.2515758 0.2036772 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= 7503 NPrTT= 37489 LenC2= 6613 LenP2D= 21287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.12D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 187 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1506.62342715782 -1506.83379074554 -0.210363587727 -1506.87715249931 -0.043361753766 -1504.87433023483 2.002822264484 -1506.54430619149 -1.669975956661 -1506.73808479444 -0.193778602953 -1507.20564795261 -0.467563158169 -1507.21551470197 -0.009866749363 -1507.23137245565 -0.015857753675 -1507.23178153201 -0.000409076367 -1507.23269255628 -0.000911024263 -1507.23275216803 -0.000059611748 -1507.23275730278 -0.000005134758 -1507.23286615363 -0.000108850843 -1507.23286622020 -0.000000066571 -1507.23286544847 0.000000771728 -1507.23286613121 -0.000000682738 -1507.23286697748 -0.000000846277 -1507.23286701007 -0.000000032581 -1507.23286701212 -0.000000002053 -1507.23286701305 -0.000000000935 -1507.23286701318 -0.000000000130 -1507.23286701318 0.000000000000 -1507.23286701 23 1.501781031667e+03 -6.084470351756e+03 1.810249361417e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 939524096 MDV= 760491875 LenX= 760491875 LenY= 760453798 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= 18915 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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=182613061. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.08D-14 1.28D-09 XBig12= 5.09D+03 6.87D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.08D-14 1.28D-09 XBig12= 1.36D+03 5.82D+00. 75 vectors produced by pass 2 Test12= 1.08D-14 1.28D-09 XBig12= 1.53D+01 5.75D-01. 75 vectors produced by pass 3 Test12= 1.08D-14 1.28D-09 XBig12= 1.13D-02 1.57D-02. 67 vectors produced by pass 4 Test12= 1.08D-14 1.28D-09 XBig12= 3.75D-06 3.31D-04. 15 vectors produced by pass 5 Test12= 1.08D-14 1.28D-09 XBig12= 5.99D-10 2.99D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.28D-09 XBig12= 9.06D-14 6.93D-08. 1 vectors produced by pass 7 Test12= 1.08D-14 1.28D-09 XBig12= 2.57D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 386 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.734 2.817 198.857 0.738 4.581 92.803 1175.644 -95.004 520.083 -133.565 24.707 249.981 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1380.300S 2018-02-27T13:59:24.000+01:00 -100.72432 -88.28313 -18.79790 -18.78657 -18.78510 -9.99242 -9.98261 -9.96069 -9.94959 -9.94198 -9.94054 -9.93723 -9.92775 -9.92707 -9.92661 -9.92299 -9.20331 -7.87581 -7.02889 -7.01566 -7.01484 -5.89635 -5.89420 -5.89145 -0.97869 -0.94408 -0.89116 -0.83400 -0.79248 -0.76110 -0.72366 -0.70553 -0.70055 -0.65710 -0.59619 -0.58714 -0.58341 -0.53675 -0.48601 -0.48254 -0.47085 -0.45188 -0.43538 -0.43508 -0.42574 -0.41053 -0.40327 -0.40177 -0.39455 -0.39019 -0.38219 -0.37590 -0.35898 -0.33137 -0.32958 -0.32300 -0.31893 -0.28720 -0.28038 -0.26265 -0.26045 -0.25438 -0.25398 -0.24842 -0.24257 -0.20875 -0.16377 -0.08747 -0.06598 -0.06141 -0.03105 -0.02771 -0.01405 0.01221 0.02673 0.07785 0.09857 0.10211 0.11750 0.12148 0.13294 0.13479 0.13864 0.14160 0.15045 0.16059 0.18722 0.19469 0.20212 0.21983 0.22677 0.22931 0.23182 0.23341 0.24648 0.25706 0.25973 0.27952 0.29348 0.30557 0.31611 0.32907 0.33023 0.33501 0.34071 0.34379 0.36511 0.37265 0.37697 0.38239 0.38440 0.39671 0.39989 0.41057 0.41958 0.42625 0.43253 0.45370 0.46745 0.47388 0.49929 0.51509 0.53636 0.55758 0.56441 0.57259 0.58567 0.59691 0.62005 0.63582 0.64172 0.65176 0.67098 0.68014 0.68169 0.69435 0.70618 0.71697 0.73716 0.75180 0.76724 0.78507 0.79692 0.81469 0.83958 0.84846 0.88699 0.89300 0.92925 0.94830 0.95345 0.97136 0.97582 0.99029 1.03531 1.03852 1.05573 1.09164 1.11346 1.13508 1.15089 1.17321 1.19493 1.22061 1.30027 1.34255 1.39365 1.45286 1.47051 1.71952 5.05397 5.06787 5.09465 5.85897 5.89432 5.91589 7.22720 8.82411 22.22077 22.45165 22.49577 22.55324 22.55962 22.56185 22.62967 22.66535 22.68370 22.73520 22.76643 41.37511 41.40348 41.53765 191.44218 217.73084 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 Cl S O O O C C C C C C C C C C C H H H H H H H H H -0.020714 0.982060 -0.369111 -0.512605 -0.511089 0.229447 0.548259 0.133883 -0.375550 -0.358072 -0.330770 -0.383041 -0.217194 -0.232500 -0.225138 -0.747997 0.276893 0.258025 0.262014 0.261800 0.239266 0.236627 0.285570 0.287349 0.282588 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl S O O O C C C C C C C C C C C -0.020714 0.982060 -0.369111 -0.512605 -0.511089 0.229447 0.548259 0.133883 -0.375550 -0.081180 -0.072744 -0.121027 0.044606 0.006765 0.011489 0.107511 0.00000 -4.08350616e-02 -8.21333758e-02 -1.26538294e+00 3.46734296e+02 2.81709503e+00 1.98856935e+02 7.38109035e-01 4.58086895e+00 9.28031333e+01 -9.3348 -4.4666 0.0022 0.0028 0.0037 6.1991 19.2396 29.8398 43.1865 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 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 18.8718 29.6164 43.1537 92.1342 113.3058 124.3362 128.5787 150.5825 178.3795 207.3413 235.1305 248.1885 299.4131 310.4877 344.7726 371.0583 385.4861 429.3243 466.9258 478.6608 509.0610 545.3515 565.4968 598.2658 632.1119 655.0943 716.4556 780.4931 782.1857 786.7156 810.8275 835.9656 888.7207 896.4793 918.2867 946.9912 971.1116 979.4916 1004.4132 1014.5081 1026.5225 1051.9674 1125.1564 1155.9251 1175.5175 1199.2029 1222.9748 1270.9980 1305.9655 1349.0998 1369.5927 1404.6133 1412.7726 1417.5173 1429.3753 1435.3781 1499.9282 1547.1427 1562.3063 1617.5774 3038.9055 3139.1596 3153.6642 3164.3653 3167.4880 3176.4739 3183.3703 3187.3311 3197.6708 8.4845 6.1776 8.0568 8.5314 4.8595 3.0886 3.8666 1.3099 4.6262 9.2548 5.6165 5.3451 8.7665 9.2645 10.6349 10.4206 5.0310 3.7570 4.0049 5.9955 5.9094 6.0928 8.0639 3.5697 6.5719 3.6111 6.2933 5.1301 1.5534 2.3203 10.6081 1.6210 3.3382 1.6465 6.0136 1.4043 1.2772 1.3713 1.3517 1.6961 2.7564 2.8394 1.8780 1.5673 1.1283 1.6940 2.7697 1.8370 1.1338 3.1593 2.5845 7.2944 1.0549 1.0550 3.1891 2.3319 3.7124 6.1083 7.2787 6.3548 1.0245 1.0861 1.0897 1.0889 1.0949 1.1000 1.0972 1.1078 1.1074 0.0018 0.0032 0.0088 0.0427 0.0368 0.0281 0.0377 0.0175 0.0867 0.2344 0.1829 0.1940 0.4630 0.5262 0.7448 0.8453 0.4405 0.4080 0.5144 0.8093 0.9023 1.0676 1.5193 0.7528 1.5471 0.9131 1.9033 1.8413 0.5600 0.8461 4.1091 0.6674 1.5535 0.7796 2.9877 0.7420 0.7096 0.7752 0.8034 1.0285 1.7113 1.8514 1.4008 1.2338 0.9186 1.4353 2.4407 1.7485 1.1393 3.3879 2.8564 8.4792 1.2405 1.2490 3.8389 2.8307 4.9208 8.6146 10.4674 9.7967 5.5741 6.3061 6.3856 6.4240 6.4721 6.5394 6.5513 6.6310 6.6717 1.6827 3.2377 3.9746 14.1405 13.9140 1.4884 3.0009 1.8841 8.4095 1.3895 31.0883 15.6358 5.7205 68.0533 29.8551 5.1508 10.2084 5.2218 0.4644 1.0024 3.2389 2.7852 64.9765 1.5374 17.2405 5.4312 3.4372 1.4475 79.0213 15.3921 63.8468 38.3517 28.6648 4.3364 67.2617 0.9715 70.7275 1.5494 0.5711 36.0246 5.5957 1.7592 12.4803 7.5575 14.4148 38.0987 85.6024 2.2015 4.9304 20.3242 20.7144 35.3345 15.0679 8.2847 9.5071 2.0182 128.9649 2.7160 103.4541 4.9282 0.0198 4.6420 6.8210 1.2976 5.6875 20.9204 1.7013 0.0696 0.1114 17 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.07 0.04 -0.10 0.01 0.08 -0.02 0.01 -0.16 0.00 -0.06 0.25 0.21 0.08 0.21 -0.30 -0.03 -0.08 0.05 -0.02 -0.04 0.03 0.01 -0.11 0.00 0.05 -0.02 -0.06 -0.10 -0.10 0.12 0.08 -0.09 -0.06 -0.07 -0.01 0.08 0.09 -0.05 -0.10 -0.15 -0.08 0.18 -0.13 -0.03 0.16 0.01 -0.07 0.04 -0.11 -0.13 0.14 0.11 -0.12 -0.10 -0.06 0.03 0.07 0.14 -0.04 -0.16 -0.20 -0.09 0.24 -0.17 -0.01 0.21 0.00 0.10 0.02 0.07 -0.21 -0.11 -0.04 -0.16 0.23 -0.08 -0.06 0.04 0.03 0.01 -0.01 -0.01 0.11 -0.08 0.33 0.13 0.06 -0.18 0.00 -0.09 0.00 0.04 -0.03 -0.02 0.00 0.00 -0.02 0.07 -0.07 -0.05 -0.01 -0.01 0.04 0.05 -0.02 -0.05 0.06 -0.09 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