Gaussian 09 GINC-KIMIK2022 CBGUSER 000245662 EM64L-G09RevD.01 1-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 315.0889999999999 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,10,11,19,12,1,2,8,9,6,7,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:31ClClSO1O1O1O1NNCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;;s3;s6s7;s8;s8;s3;s1s10;s2s11;s12;s12;s15;s16;s9s17s18;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16245.inp" -scrdir="/scratch/" chk=000245662.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 000245662 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 35 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 3 6 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 13 14 4 5 8 12 9 9 10 11 19 13 20 21 14 22 23 15 16 24 25 26 27 17 28 18 29 19 30 19 31 1.784 1.7889 1.4454 1.4451 1.7228 1.7503 1.2184 1.2182 1.4819 1.479 1.4923 1.5282 1.1236 1.1198 1.533 1.1163 1.1176 1.3961 1.3969 1.109 1.1068 1.1148 1.1061 1.3991 1.0968 1.3983 1.0984 1.4001 1.0961 1.4007 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 5 5 8 3 3 10 6 6 7 8 8 8 13 13 20 8 8 8 14 14 22 3 3 15 1 1 1 10 10 24 2 2 2 11 11 26 12 12 17 12 12 18 15 15 19 16 16 19 9 9 17 3 3 3 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 8 12 8 12 12 10 11 11 7 19 19 13 20 21 20 21 21 14 22 23 22 23 23 15 16 16 10 24 25 24 25 25 11 26 27 26 27 27 17 28 28 18 29 29 19 30 30 19 31 31 17 18 18 121.7673 109.4625 107.4334 106.2209 108.7515 101.3265 118.9471 118.4331 117.7045 125.3839 117.2887 117.3272 116.8898 108.7008 107.0897 109.4448 108.0196 106.1608 114.2257 109.3917 108.0329 109.9424 109.7017 105.1361 119.5421 119.528 120.9232 111.0098 107.2471 107.6995 110.356 112.769 107.5303 107.5091 108.2626 108.2072 112.8549 113.1873 106.6453 119.8696 120.5502 119.5761 119.9032 120.4442 119.6466 118.7682 121.0487 120.1828 118.7428 121.0612 120.1956 119.0924 119.1208 121.7865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 4 4 5 5 12 12 4 4 5 5 8 8 3 3 3 11 11 11 3 3 3 10 10 10 6 6 7 7 8 8 8 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 3 3 16 16 3 3 15 15 12 12 28 28 12 12 29 29 15 15 30 30 16 16 31 31 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 11 10 11 10 11 15 16 15 16 15 16 13 20 21 13 20 21 14 22 23 14 22 23 17 18 17 18 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 17 28 17 28 18 29 18 29 19 30 19 30 19 31 19 31 9 18 9 18 9 17 9 17 115.8547 -38.7861 -17.3285 -171.9693 -130.8888 74.4704 -162.7442 16.3207 -29.1651 149.8998 82.4801 -98.455 -107.181 17.2708 131.5691 47.6432 172.0949 -73.6067 62.9369 -173.3602 -59.4247 -92.0191 31.6838 145.6193 -0.4319 179.745 179.7271 -0.096 72.5438 -168.6886 -48.4135 -51.5304 67.2373 -172.4876 -166.6959 -47.9282 72.3469 178.8602 -61.8282 59.4173 55.454 174.7657 -63.9888 -59.6944 59.6173 -179.1372 179.8701 0.606 0.8186 -178.4456 -179.8651 -0.7645 -0.8135 178.2872 -0.1926 179.9838 179.0788 -0.7448 0.1821 179.9817 -178.9258 0.8738 179.7425 -0.4393 -0.4324 179.3859 -179.7374 0.4445 0.4612 -179.3569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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 31 31 31 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= 11325 NPrTT= 55710 LenC2= 9517 LenP2D= 29487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.47D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00332 0.00471 0.00484 0.00931 0.00974 0.01052 0.01132 0.01609 0.01730 0.02084 0.02093 0.02097 0.02106 0.02119 0.02122 0.02130 0.03954 0.04772 0.05205 0.05323 0.05394 0.05817 0.05935 0.06250 0.09394 0.09853 0.09949 0.10186 0.10938 0.12377 0.13066 0.13490 0.13816 0.15822 0.15947 0.15984 0.16000 0.16045 0.16055 0.16166 0.16359 0.19830 0.21658 0.21933 0.22008 0.22315 0.22432 0.23189 0.23707 0.24931 0.24994 0.25000 0.25582 0.25910 0.26487 0.27164 0.28197 0.28418 0.29504 0.29825 0.30345 0.31432 0.31762 0.32012 0.32056 0.32595 0.32883 0.33081 0.33357 0.33868 0.34032 0.34096 0.34115 0.34918 0.36522 0.40267 0.41891 0.41949 0.45613 0.45752 0.46149 0.46699 0.48254 0.94609 0.96134 0.98254 RFO step: Lambda=-9.67132669D-07. 1 2 0.00098229 0.00000081 0.00000958 0.00000955 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.55652 3.57814 3.08146 3.07396 3.49508 3.58378 2.43678 2.43604 2.77727 2.78863 2.81906 2.90172 2.09199 2.10147 2.92183 2.09281 2.09168 2.65592 2.65416 2.08148 2.08035 2.07485 2.07329 2.66346 2.06765 2.66675 2.06848 2.67014 2.06508 2.66646 2.06509 2.14313 1.96181 1.84322 1.83932 1.88309 1.75343 2.02316 2.02057 2.15625 2.17331 2.05457 2.05530 2.06275 1.86772 1.87263 1.91291 1.86716 1.87256 2.03095 1.85683 1.90386 1.91359 1.89481 1.85609 2.06155 2.05635 2.16469 1.94719 1.84850 1.85284 1.91661 1.97714 1.91637 1.86951 1.85768 1.85014 1.96023 1.99012 1.92681 2.05892 2.10529 2.11878 2.05912 2.09854 2.12518 2.06918 2.12612 2.08788 2.06868 2.12523 2.08927 2.06799 2.06962 2.14554 2.05262 -0.67827 -0.32345 -3.05434 -2.27850 1.27380 -2.85935 0.24646 -0.53928 2.56653 1.38178 -1.79560 -1.82364 0.34396 2.34906 0.87192 3.03951 -1.23857 1.23081 -2.91495 -0.91932 -1.46534 0.67209 2.66771 -0.00940 3.14051 3.13449 0.00122 1.11051 -3.12868 -0.97911 -1.03453 1.00946 -3.12415 -3.05937 -1.01538 1.13419 3.08855 -1.16109 1.04749 0.98113 3.01467 -1.05994 -1.03981 0.99373 -3.08087 3.12302 0.00221 0.01962 -3.10119 -3.12523 -0.01156 -0.02171 3.09195 -0.00150 -3.14039 3.11914 -0.01975 0.00560 -3.14041 -3.10761 0.02956 3.13638 -0.01392 -0.00786 3.12503 -3.13850 0.01180 0.00742 -3.12546 0.00016 0.00006 -0.00025 -0.00011 0.00012 0.00027 -0.00022 -0.00021 -0.00015 -0.00008 -0.00030 -0.00002 -0.00006 0.00005 -0.00007 -0.00004 0.00001 -0.00006 -0.00006 -0.00006 -0.00003 -0.00004 -0.00001 0.00004 -0.00002 0.00003 -0.00002 0.00007 0.00001 0.00010 0.00000 0.00004 0.00001 -0.00003 -0.00001 -0.00004 0.00002 0.00006 -0.00013 0.00007 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00009 -0.00004 0.00013 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00006 0.00004 0.00001 -0.00007 0.00007 0.00001 0.00004 0.00000 -0.00003 0.00005 -0.00001 -0.00003 0.00004 0.00004 -0.00008 0.00004 0.00002 -0.00002 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00063 0.00032 -0.00045 -0.00034 0.00070 0.00149 -0.00014 -0.00013 -0.00063 -0.00030 -0.00125 -0.00015 -0.00009 0.00028 -0.00032 -0.00003 0.00005 -0.00034 -0.00031 -0.00014 -0.00005 -0.00004 0.00002 0.00016 -0.00006 0.00016 -0.00009 0.00020 0.00000 0.00028 0.00000 0.00001 0.00059 0.00001 -0.00052 0.00003 -0.00015 -0.00015 -0.00029 0.00049 -0.00045 0.00024 0.00022 0.00019 0.00016 0.00045 -0.00010 0.00003 -0.00085 -0.00026 0.00028 0.00018 -0.00013 0.00035 -0.00046 -0.00061 -0.00019 0.00080 -0.00028 -0.00048 0.00015 0.00046 -0.00009 0.00020 0.00026 -0.00010 -0.00032 0.00032 -0.00019 0.00000 -0.00044 0.00026 0.00018 -0.00053 0.00055 -0.00002 0.00023 0.00004 -0.00027 0.00030 -0.00003 -0.00027 0.00019 0.00016 -0.00036 -0.00011 -0.00085 -0.00016 -0.00090 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0.00016 -0.00006 0.00004 0.00004 -0.00001 -0.00003 0.00019 0.00013 -0.00007 -0.00029 0.00013 -0.00008 -0.00007 0.00010 0.00007 -0.00020 0.00014 -0.00002 0.00000 0.00006 -0.00005 0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00082 0.00082 -0.00132 0.00032 -0.00106 0.00058 -0.00044 -0.00036 -0.00055 -0.00047 -0.00048 -0.00040 0.00068 0.00078 0.00061 -0.00122 -0.00111 -0.00129 -0.00043 -0.00027 -0.00047 0.00135 0.00151 0.00131 -0.00012 -0.00013 0.00005 0.00004 -0.00008 0.00001 -0.00022 -0.00021 -0.00012 -0.00034 -0.00008 0.00001 -0.00022 0.00007 0.00004 -0.00005 0.00016 0.00012 0.00004 0.00005 0.00002 -0.00006 0.00000 -0.00001 -0.00009 -0.00010 0.00000 0.00017 0.00009 0.00025 0.00002 -0.00002 0.00003 0.00000 -0.00003 -0.00006 -0.00020 -0.00023 0.00002 0.00004 0.00006 0.00007 -0.00002 -0.00003 0.00001 -0.00001 0.00088 0.00037 -0.00055 -0.00035 0.00149 0.00183 -0.00019 -0.00017 -0.00060 -0.00023 -0.00133 -0.00013 -0.00010 0.00025 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-0.00015 0.00001 -0.00004 0.00001 -0.00006 -0.00011 -0.00018 0.00010 0.00013 0.00015 0.00018 0.00010 0.00012 0.00016 0.00018 -0.00009 -0.00009 -0.00012 -0.00011 -0.00002 -0.00002 -0.00004 -0.00004 3.55740 3.57851 3.08091 3.07361 3.49657 3.58561 2.43659 2.43587 2.77667 2.78840 2.81773 2.90159 2.09189 2.10172 2.92152 2.09273 2.09174 2.65565 2.65389 2.08128 2.08027 2.07476 2.07327 2.66355 2.06759 2.66683 2.06840 2.67036 2.06511 2.66675 2.06513 2.14325 1.96259 1.84307 1.83903 1.88291 1.75300 2.02301 2.01980 2.15672 2.17317 2.05464 2.05537 2.06323 1.86784 1.87294 1.91275 1.86719 1.87163 2.03101 1.85677 1.90389 1.91362 1.89510 1.85567 2.06097 2.05615 2.16546 1.94710 1.84815 1.85292 1.91678 1.97718 1.91649 1.86970 1.85767 1.84989 1.96035 1.99007 1.92678 2.05848 2.10561 2.11891 2.05859 2.09911 2.12513 2.06943 2.12613 2.08762 2.06900 2.12519 2.08899 2.06818 2.06980 2.14517 2.05169 -0.67829 -0.32494 -3.05491 -2.27955 1.27366 -2.85882 0.24691 -0.53882 2.56690 1.38168 -1.79578 -1.82352 0.34432 2.34856 0.87071 3.03855 -1.24040 1.23094 -2.91477 -0.91965 -1.46403 0.67344 2.66856 -0.00898 3.14093 3.13484 0.00156 1.11032 -3.12926 -0.97938 -1.03513 1.00848 -3.12482 -3.05882 -1.01521 1.13467 3.08963 -1.15984 1.04877 0.98220 3.01592 -1.05865 -1.03841 0.99531 -3.07927 3.12292 0.00206 0.01962 -3.10124 -3.12522 -0.01162 -0.02182 3.09177 -0.00141 -3.14026 3.11929 -0.01957 0.00571 -3.14029 -3.10745 0.02974 3.13629 -0.01400 -0.00798 3.12491 -3.13851 0.01179 0.00738 -3.12550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000303 0.000060 0.004329 0.000982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.651879e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 3 6 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 13 14 4 5 8 12 9 9 10 11 19 13 20 21 14 22 23 15 16 24 25 26 27 17 28 18 29 19 30 19 31 1.882 1.8935 1.6306 1.6267 1.8495 1.8965 1.2895 1.2891 1.4697 1.4757 1.4918 1.5355 1.107 1.1121 1.5462 1.1075 1.1069 1.4055 1.4045 1.1015 1.1009 1.098 1.0971 1.4094 1.0942 1.4112 1.0946 1.413 1.0928 1.411 1.0928 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 5 5 8 3 3 10 6 6 7 8 8 8 13 13 20 8 8 8 14 14 22 3 3 15 1 1 1 10 10 24 2 2 2 11 11 26 12 12 17 12 12 18 15 15 19 16 16 19 9 9 17 3 3 3 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 8 12 8 12 12 10 11 11 7 19 19 13 20 21 20 21 21 14 22 23 22 23 23 15 16 16 10 24 25 24 25 25 11 26 27 26 27 27 17 28 28 18 29 29 19 30 30 19 31 31 17 18 18 122.7923 112.4036 105.6087 105.3854 107.8929 100.4644 115.9184 115.7699 123.5442 124.5216 117.7183 117.76 118.187 107.0123 107.2938 109.6014 106.9801 107.2898 116.3648 106.3885 109.0834 109.6406 108.5648 106.3461 118.1181 117.82 124.0274 111.5658 105.9112 106.1597 109.8137 113.2819 109.7997 107.1149 106.4371 106.0052 112.3128 114.0253 110.3979 117.9674 120.6244 121.3971 117.9787 120.2377 121.7636 118.5554 121.8178 119.6267 118.5264 121.7667 119.7064 118.487 118.5808 122.9304 -DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 4 4 5 5 12 12 4 4 5 5 8 8 3 3 3 11 11 11 3 3 3 10 10 10 6 6 7 7 8 8 8 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 3 3 16 16 3 3 15 15 12 12 28 28 12 12 29 29 15 15 30 30 16 16 31 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 11 10 11 10 11 15 16 15 16 15 16 13 20 21 13 20 21 14 22 23 14 22 23 17 18 17 18 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 17 28 17 28 18 29 18 29 19 30 19 30 19 31 19 31 9 18 9 18 9 17 9 117.6065 -38.8617 -18.5324 -175.0006 -130.5487 72.9831 -163.8285 14.1212 -30.8982 147.0516 79.17 -102.8802 -104.4867 19.7072 134.5912 49.9571 174.1511 -70.9649 70.5202 -167.0141 -52.6734 -83.958 38.5076 152.8483 -0.5383 179.9382 179.5932 0.0697 63.6277 -179.2602 -56.0989 -59.2742 57.8379 -179.0008 -175.2893 -58.1771 64.9841 176.961 -66.5257 60.0166 56.2143 172.7277 -60.73 -59.5765 56.9368 -176.5209 178.9359 0.1267 1.1239 -177.6854 -179.0622 -0.6625 -1.2441 177.1556 -0.0862 -179.9309 178.7133 -1.1313 0.321 -179.9322 -178.0529 1.6939 179.7012 -0.7973 -0.4506 179.0508 -179.8227 0.6763 0.4251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.0889999999999 AuxInfo=1/0/N:17,18,15,16,13,14,10,11,19,12,1,2,8,9,6,7,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:31ClClSO1O1O1O1NNCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;;s3;s6s7;s8;s8;s3;s1s10;s2s11;s12;s12;s15;s16;s9s17s18;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.176616 0.000000 3.864289 4.929073 0.000000 3.908006 4.448088 1.445364 0.000000 3.855901 6.208356 1.445111 2.525215 0.000000 10.344373 9.200202 6.657958 7.413823 7.067363 0.000000 10.381905 8.379383 6.658849 7.018024 7.422729 2.165071 0.000000 3.354734 4.062319 1.722844 2.591648 2.539191 7.157600 7.231442 0.000000 9.752144 8.276181 6.010891 6.589249 6.617910 1.218447 1.218179 6.571875 0.000000 2.733665 4.906274 2.763253 3.690005 2.873773 8.149974 8.486492 1.481890 7.717721 0.000000 3.934377 2.683351 2.753516 3.040636 3.899170 7.458663 7.196933 1.478950 6.735866 2.533996 0.000000 5.551226 5.449472 1.750348 2.582381 2.603520 4.939079 4.940017 2.686341 4.260545 3.910321 3.334520 0.000000 1.783971 4.717671 3.792913 4.280387 3.943856 9.597793 9.780553 2.565144 9.094430 1.528222 3.057895 5.178187 0.000000 3.646348 1.788891 3.301112 2.892504 4.492087 8.566990 8.019935 2.529435 7.713996 3.409968 1.533006 4.193618 3.350648 0.000000 6.310960 6.571738 2.724466 3.850060 2.978948 4.132853 4.727345 3.391788 3.773260 4.287971 4.231284 1.396133 5.740834 5.342415 0.000000 6.376290 5.186517 2.724893 2.899862 3.828466 4.726590 4.133507 3.556323 3.772943 4.960899 3.678126 1.396879 6.071165 4.276918 2.429991 0.000000 7.673341 7.343724 4.027850 4.985410 4.353399 2.735282 3.575122 4.610592 2.493781 5.554158 5.206924 2.419153 7.017422 6.347186 1.399102 2.810858 0.000000 7.726969 6.125712 4.027746 4.288522 4.977122 3.575813 2.736782 4.733442 2.494609 6.091921 4.764797 2.419515 7.291546 5.473655 2.811528 1.398301 2.447103 0.000000 8.274624 7.128105 4.518647 5.139132 5.166616 2.319194 2.319442 5.145555 1.492254 6.320476 5.410219 2.768305 7.682967 6.380858 2.409020 2.408484 1.400129 1.400674 0.000000 2.856867 5.882351 2.739012 3.811619 2.269056 8.164045 8.676416 2.127454 7.819431 1.123559 3.465132 3.957181 2.177395 4.262967 4.150441 5.183647 5.483917 6.307141 6.410601 0.000000 3.698697 5.278354 3.543307 4.602759 3.646124 7.986490 8.485379 2.103625 7.666259 1.119796 2.883020 4.306221 2.155958 4.035636 4.420392 5.355899 5.537578 6.314356 6.370426 1.793517 0.000000 4.224634 2.827253 3.701570 4.122440 4.667197 7.931449 7.784556 2.128328 7.297589 2.631177 1.116315 4.212833 2.956436 2.182577 4.889683 4.606951 5.790047 5.551390 6.060151 3.713983 2.611377 0.000000 4.978935 2.863328 2.963778 3.243045 4.248876 6.588096 6.183294 2.111827 5.803016 3.387015 1.117648 2.926667 4.134304 2.180475 3.823442 2.957905 4.563938 3.862332 4.557976 4.206547 3.578870 1.773936 0.000000 2.363415 5.643272 4.722098 5.322705 4.642571 10.275699 10.620161 3.493028 9.868326 2.178197 4.034143 6.057466 1.109036 4.407700 6.447755 7.040454 7.708577 8.213719 8.486976 2.566370 2.416751 3.736752 5.078761 0.000000 2.368175 3.877780 4.222762 4.509816 4.690697 9.810942 9.816264 2.810317 9.231377 2.206763 2.722564 5.475768 1.106831 2.816089 6.162086 6.164275 7.352242 7.353639 7.859802 3.120869 2.611536 2.403059 3.819229 1.787321 0.000000 3.908064 2.385968 2.998099 2.151846 4.257688 8.376540 7.690509 2.861064 7.449387 3.934542 2.218215 3.881914 4.016518 1.114814 5.181365 3.799111 6.173089 5.059846 6.100476 4.578398 4.706660 3.132216 2.560802 5.117691 3.692818 0.000000 2.811068 2.379060 3.691889 3.292304 4.628770 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1.107467 4.242879 3.201103 2.183623 4.843463 4.696184 5.750403 5.626434 6.063502 3.737891 2.660630 0.000000 4.936663 2.912662 2.955308 3.319013 4.408277 6.726396 6.346796 2.114437 5.904709 3.449001 1.106871 2.947438 4.266311 2.169225 3.839059 3.045301 4.618503 3.982918 4.645011 4.180772 3.691264 1.772465 0.000000 2.427321 5.980876 4.688262 5.470869 4.524393 10.442445 10.868111 3.494623 10.027618 2.172020 4.222973 6.174948 1.101470 4.520647 6.496701 7.209009 7.801541 8.404558 8.631672 2.492088 2.455991 4.079403 5.266044 0.000000 2.430481 4.245820 4.382908 4.861955 4.850908 10.095340 10.198271 2.888043 9.520113 2.214963 2.978509 5.755733 1.100876 3.001741 6.344964 6.513255 7.568295 7.710263 8.143823 3.115155 2.552078 2.752024 4.080376 1.801846 0.000000 3.741962 2.442804 3.177924 2.408373 4.598235 8.692183 8.014956 2.926730 7.726607 3.964785 2.210253 4.165762 4.036090 1.097964 5.417912 4.120981 6.428169 5.381445 6.380022 4.604784 4.716842 3.110470 2.516148 5.130383 3.807822 0.000000 2.888566 2.436088 3.928334 3.683724 5.008905 9.710976 9.312805 2.905331 8.885857 3.327761 2.230618 5.190598 2.835398 1.097138 6.201134 5.488499 7.324201 6.732070 7.521343 4.189455 3.962187 2.581419 3.115196 3.854882 2.271161 1.802484 0.000000 6.114390 7.148717 2.948675 4.433976 2.747683 4.855881 5.790012 3.460353 4.681610 3.957410 4.508371 2.176966 5.457438 5.779107 1.094155 3.462284 2.188725 3.947854 3.431994 3.545499 4.050139 4.962733 4.311593 5.954204 6.088251 5.794906 6.318361 0.000000 6.160367 4.889845 2.933538 2.524752 4.341155 5.792960 4.865212 3.892422 4.686500 5.310249 3.738172 2.172377 6.241334 4.069926 3.459928 1.094593 3.947206 2.194503 3.433873 5.510952 5.881362 4.711034 3.006502 7.246690 6.390862 3.449323 5.031951 4.345030 0.000000 8.522235 8.398601 5.035006 6.205067 5.172511 2.417900 3.968703 5.517216 2.689104 6.251455 6.119563 3.420943 7.774618 7.446647 2.191985 3.945797 1.092793 3.457534 2.171943 6.022726 6.136104 6.473242 5.516355 8.318559 8.234225 7.428743 8.205845 2.555673 5.039513 0.000000 8.559320 6.582621 5.031086 5.030339 6.173541 3.970298 2.421831 5.798061 2.690556 7.184146 5.575237 3.421228 8.343984 6.215784 3.946543 2.193034 3.458427 1.092800 2.171058 7.354247 7.469648 6.278565 4.567196 9.287590 8.459852 5.792436 7.263478 5.040206 2.562857 4.338394 0.000000 0.4493370 0.1382254 0.1181209 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= 221 221 221 221 224 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11325 NPrTT= 55710 LenC2= 9427 LenP2D= 28905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.31D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 223 223 223 223 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2114.60859100717 -2114.73562830409 -0.127037296922 -2112.30744016509 2.428188139002 -2115.01206347064 -2.704623305551 -2115.21142228662 -0.199358815976 -2115.23851797401 -0.027095687391 -2115.25684904816 -0.018331074152 -2115.26063928011 -0.003790231951 -2115.26257115861 -0.001931878500 -2115.26268228468 -0.000111126069 -2115.26269789631 -0.000015611628 -2115.26270251979 -0.000004623480 -2115.26248215151 0.000220368275 -2115.26247994319 0.000002208321 -2115.26248337914 -0.000003435948 -2115.26248310979 0.000000269350 -2115.26248347668 -0.000000366887 -2115.26248357900 -0.000000102325 -2115.26248358129 -0.000000002287 -2115.26248358145 -0.000000000163 -2115.26248358142 0.000000000033 -2115.26248358147 -0.000000000052 -2115.26248358 22 2.110212642749e+03 -8.839686965146e+03 2.691425814046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.97550388e-01 -7.19241759e-01 1.44159485e+00 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 17 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.017738410 0.002651940 -0.034124693 -0.005312433 0.033461363 0.018356894 0.044183106 0.024695541 0.109464090 -0.070337965 0.134848664 -0.109641154 -0.008773794 -0.177804339 -0.053255900 0.056222606 -0.071693111 0.031196132 0.024203320 0.091980705 -0.015813960 -0.030157767 -0.003262642 0.043059620 -0.068185750 -0.017195908 -0.013092905 0.014229811 -0.014186885 0.005802332 0.015178117 -0.001027741 0.000841961 0.046014185 0.012755844 0.008296886 0.006004770 -0.001406109 0.031058518 -0.004979046 -0.018671525 -0.027252274 0.000211698 -0.014932250 0.003828293 -0.008131188 0.013425833 -0.004015699 0.006249449 -0.008432744 0.003085771 0.005682576 0.009824956 -0.001085229 -0.005379427 0.000232024 -0.001285055 -0.001256179 0.009656413 0.005107520 -0.002973688 0.001947006 -0.004028684 0.001693693 -0.002565655 -0.006973322 -0.005945360 0.000425574 -0.000408672 0.004845105 0.001896090 -0.001483365 0.002038546 -0.003325469 -0.000193531 -0.000903959 -0.002696159 0.011560801 0.004183548 0.000926740 0.001853525 -0.000874693 0.001433081 -0.000866691 0.000493573 -0.002750713 0.000020281 -0.000663676 0.002182273 -0.000669569 0.000179232 -0.002392799 0.000658079 0.177804339 0.035928451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2115.35090649803 -2115.35105073931 -0.000144241282 -2115.35097183571 0.000078903594 -2115.35105670857 -0.000084872856 -2115.35106065375 -0.000003945184 -2115.35090716019 0.000153493565 -2115.35090635759 0.000000802596 -2115.35090711558 -0.000000757988 -2115.35090756183 -0.000000446251 -2115.35090771489 -0.000000153056 -2115.35090772973 -0.000000014847 -2115.35090773050 -0.000000000769 -2115.35090773082 -0.000000000312 -2115.35090773097 -0.000000000159 -2115.35090773100 -0.000000000030 -2115.35090773 15 2.108101510633e+03 -8.715565057245e+03 2.631156557773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704999 -100.698322 -88.331650 -18.824677 -18.824652 -18.795106 -18.792028 -14.235197 -14.067720 -10.009124 -9.999183 -9.980525 -9.977403 -9.976512 -9.974464 -9.972969 -9.972469 -9.972336 -9.965434 -9.183589 -9.176941 -7.922087 -7.009456 -7.002590 -6.995667 -6.995466 -6.989212 -6.988897 -5.941879 -5.940577 -5.939162 -1.134442 -1.004701 -0.979768 -0.910190 -0.880188 -0.855000 -0.791850 -0.782999 -0.778294 -0.744468 -0.714408 -0.705557 -0.669858 -0.632981 -0.616801 -0.598945 -0.574771 -0.557431 -0.527903 -0.511428 -0.492775 -0.489054 -0.486558 -0.464851 -0.454237 -0.453056 -0.444998 -0.439939 -0.435118 -0.431174 -0.417033 -0.409383 -0.400599 -0.390447 -0.385554 -0.368714 -0.366986 -0.359603 -0.351172 -0.300407 -0.295681 -0.288919 -0.286190 -0.279724 -0.275855 -0.273139 -0.272485 -0.269037 -0.267887 -0.265689 -0.261738 -0.259866 -0.231953 -0.165047 -0.116167 -0.099452 -0.095651 -0.046381 -0.042312 -0.039056 -0.034816 -0.011214 0.030805 0.046903 0.055834 0.062577 0.075369 0.081923 0.092759 0.101910 0.113147 0.117579 0.121269 0.128881 0.131306 0.131848 0.145048 0.159412 0.166634 0.178287 0.179906 0.184958 0.187827 0.196704 0.215532 0.221065 0.238896 0.245841 0.263737 0.269032 0.273590 0.281496 0.285070 0.289317 0.293106 0.298348 0.301905 0.319217 0.327181 0.329457 0.333532 0.344715 0.355449 0.360283 0.363429 0.367820 0.382838 0.389582 0.401243 0.412034 0.431557 0.448882 0.457632 0.464595 0.483962 0.508765 0.516941 0.540425 0.541167 0.561255 0.565986 0.575724 0.588221 0.596086 0.614824 0.616949 0.633545 0.646380 0.655780 0.657692 0.673440 0.687031 0.701974 0.708058 0.713374 0.715217 0.727852 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22402 0.97414 1.01220 1.08518 0.92837 1.79985 1.80248 1.78482 0.22784 0.22764 0.22895 0.88278 0.91635 0.69296 0.93035 0.96279 0.60182 0.74383 1.22404 0.97396 1.01242 1.08132 0.92859 1.80271 1.78722 1.79744 0.22776 0.22896 0.22815 0.91795 0.72095 0.85122 0.98276 0.67803 0.87092 0.74105 1.22734 0.97829 1.00456 1.14173 0.59172 1.79773 1.79681 1.79553 0.20957 0.20770 0.20989 0.70379 0.71216 0.67434 0.50907 0.26417 0.45749 1.13286 0.85888 0.98128 1.01304 1.20248 0.99209 1.06555 0.47391 0.37995 0.40451 1.13287 0.85885 0.98257 1.01637 1.23904 0.82143 1.19857 0.50201 0.28701 0.47673 1.13277 0.85880 0.99315 0.93111 1.18614 1.08758 1.00873 0.35247 0.30499 0.33747 1.13277 0.85880 0.99332 0.93118 1.31557 0.90835 1.05831 0.42205 0.20739 0.36362 1.15949 0.83089 0.82573 0.77247 1.15150 0.93988 0.88104 0.42178 0.11181 0.25649 1.15967 0.83046 0.89548 0.64469 0.99913 0.94797 0.96072 0.18335 0.07531 0.27508 1.17432 0.81429 0.73401 0.60653 0.84217 0.84911 0.94668 0.03927 0.11315 0.21195 1.17435 0.81425 0.73541 0.61401 0.92836 0.78992 0.90983 0.12977 0.06302 0.16961 1.17449 0.81386 0.75462 0.57579 0.79543 0.92944 0.82988 -0.01633 0.00646 0.18511 1.17447 0.81413 0.73519 0.76292 0.87955 0.97003 0.73936 0.11421 0.26677 0.10894 1.17448 0.81408 0.73776 0.77803 0.94257 0.72861 0.90958 0.19442 0.10191 0.19830 1.17438 0.81404 0.75593 0.55146 0.90017 0.94439 0.76951 -0.03677 0.15749 0.16439 1.17438 0.81404 0.75512 0.55903 0.92376 0.90997 0.78171 0.02856 0.06313 0.20841 1.17439 0.81405 0.75772 0.56375 0.92744 0.91150 0.77221 0.11231 0.09539 0.20350 1.17439 0.81404 0.75757 0.56683 0.90361 0.94288 0.76396 0.07708 0.15121 0.18398 1.17443 0.81399 0.77263 0.36274 0.78176 0.93687 0.84381 -0.05536 -0.18538 0.15948 0.50035 0.20762 0.50652 0.25352 0.50689 0.23668 0.51136 0.23005 0.50809 0.21344 0.51179 0.22742 0.50486 0.18170 0.51205 0.20140 0.50595 0.20923 0.50359 0.19288 0.50410 0.19648 0.50385 0.19521 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl S O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.026385 -0.058237 0.977063 -0.504537 -0.515462 -0.193224 -0.191365 -0.351077 0.028142 -0.331463 -0.328525 -0.048738 -0.565559 -0.579726 -0.195007 -0.218122 -0.332246 -0.335549 0.395035 0.292034 0.239960 0.256426 0.258597 0.278469 0.260798 0.313444 0.286545 0.284819 0.303536 0.299416 0.300939 0.00000 -5.05158993e-01 -8.66746699e-01 1.62181306e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2840 -2.2031 4.1222 4.8472 -163.0990 -138.5668 -136.4918 1.3315 -16.2785 -13.0249 -17.0465 7.4858 9.5607 1.3315 -16.2785 -13.0249 22.8233 -72.3246 18.3760 80.4644 -80.1403 23.4072 66.8719 -18.1986 5.2018 29.5536 -9560.9106 -2120.5256 -949.1985 -398.5598 -0.1459 -189.5080 -289.5035 210.2986 -207.4876 -1823.7976 -1484.1006 -514.5573 -168.8160 74.3086 -40.1551 0 -2115.3509077 6.301E-9 1.233E-4 -12.6736428,5.5654963,7.1081465,0.9899022,-12.1026369,-9.6837307 C01 [X(C10H12Cl2N2O4S1)] -0.505159 -0.8667467 1.6218131 @ -0.000065009 0.000024208 -0.000147979 -0.000012888 0.000045729 0.000045646 -0.000378894 0.000063139 -0.000360962 0.000115670 -0.000147935 0.000163530 0.000037230 0.000101176 0.000043295 -0.000119589 0.000156568 -0.000100302 -0.000051172 -0.000201422 0.000047156 -0.000164351 -0.000150789 0.000266882 -0.000119456 -0.000031308 -0.000009832 0.000048298 0.000208187 -0.000112885 -0.000053162 0.000004255 -0.000151309 0.000517976 0.000133311 0.000068708 0.000030336 -0.000068543 0.000150668 0.000069573 -0.000060560 -0.000013365 -0.000174616 -0.000091634 -0.000021625 -0.000199830 0.000009608 -0.000042519 -0.000072931 -0.000006907 -0.000023184 -0.000092814 -0.000018439 -0.000018040 0.000492147 0.000100745 0.000090495 -0.000016054 0.000016444 0.000065278 0.000029731 -0.000087423 0.000023410 0.000039549 -0.000018510 -0.000034967 0.000015512 0.000003163 0.000043315 0.000027433 0.000050114 -0.000029391 0.000027299 -0.000037336 0.000004726 -0.000009929 -0.000026908 0.000044063 0.000005136 0.000006077 0.000015133 0.000016557 0.000010480 -0.000008526 0.000034192 0.000010018 0.000009130 0.000013377 0.000000622 -0.000015274 0.000010680 0.000003870 0.000008727 315.0889999999999 AuxInfo=1/0/N:17,18,15,16,13,14,10,11,19,12,1,2,8,9,6,7,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:31ClClSO1O1O1O1NNCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;;s3;s6s7;s8;s8;s3;s1s10;s2s11;s12;s12;s15;s16;s9s17s18;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000245662 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H12Cl2N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.0889999999999 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,10,11,19,12,1,2,8,9,6,7,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:31ClClSO1O1O1O1NNCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;;s3;s6s7;s8;s8;s3;s1s10;s2s11;s12;s12;s15;s16;s9s17s18;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17056.inp" -scrdir="/scratch/" chk=000245662-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 000245662 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 35 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000554 0.000138 0.105242 0.030414 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.491413e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1860.9560754202 238 540 238 84 84 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.0889999999999 AuxInfo=1/0/N:17,18,15,16,13,14,10,11,19,12,1,2,8,9,6,7,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:31ClClSO1O1O1O1NNCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;;s3;s6s7;s8;s8;s3;s1s10;s2s11;s12;s12;s15;s16;s9s17s18;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.308512 0.000000 3.813219 5.139181 0.000000 3.905506 4.739079 1.630640 0.000000 3.906684 6.585782 1.626672 2.859760 0.000000 10.485189 9.362404 6.827903 7.652490 7.274413 0.000000 10.504369 8.570366 6.828427 7.186079 7.675070 2.282245 0.000000 3.355952 4.172774 1.849519 2.894581 2.768245 7.345531 7.462731 0.000000 9.836363 8.417989 6.132040 6.749681 6.804266 1.289488 1.289100 6.736362 0.000000 2.832730 5.059940 2.820787 3.944623 2.970264 8.308731 8.700628 1.469670 7.858976 0.000000 3.962332 2.774707 2.823389 3.256817 4.113439 7.585423 7.366850 1.475680 6.838719 2.595071 0.000000 5.646902 5.655496 1.896457 2.814192 2.852755 4.967679 4.969602 2.879474 4.235738 4.058959 3.439995 0.000000 1.882031 4.981060 3.840013 4.508323 3.994273 9.787641 10.035719 2.578700 9.270918 1.535525 3.203927 5.350605 0.000000 3.602619 1.893470 3.457451 3.170042 4.796270 8.792494 8.279257 2.568026 7.913738 3.451019 1.546167 4.415757 3.438399 0.000000 6.404051 6.714792 2.843268 4.089988 3.161463 4.176164 4.808368 3.518065 3.785260 4.378047 4.281839 1.405450 5.844940 5.501193 0.000000 6.431948 5.435448 2.838205 3.028187 4.059493 4.807767 4.179541 3.768000 3.786037 5.132085 3.834367 1.404519 6.278282 4.544490 2.481370 0.000000 7.776527 7.477200 4.156178 5.207990 4.534967 2.767331 3.650807 4.753763 2.496526 5.667447 5.276454 2.412422 7.149878 6.518788 1.409442 2.853631 0.000000 7.800809 6.353031 4.154331 4.425311 5.202783 3.649832 2.768986 4.942107 2.496084 6.268757 4.920298 2.413260 7.508899 5.734866 2.854322 1.411182 2.480971 0.000000 8.356244 7.287705 4.640259 5.310474 5.362789 2.382782 2.382979 5.314334 1.491782 6.460930 5.513349 2.743970 7.854673 6.585367 2.426304 2.425761 1.412979 1.411032 0.000000 3.006494 6.016278 2.709694 3.997113 2.244721 8.230652 8.784644 2.082663 7.860610 1.107035 3.468514 4.011442 2.173453 4.295412 4.161394 5.244338 5.513963 6.371853 6.451136 0.000000 3.797135 5.376069 3.630380 4.876093 3.752273 8.187846 8.756268 2.090043 7.859037 1.112052 2.937694 4.477425 2.142862 4.035972 4.538199 5.566100 5.688857 6.538310 6.558343 1.787163 0.000000 4.382098 2.896929 3.751197 4.345376 4.845658 7.937381 7.861056 2.079984 7.295804 2.711791 1.107467 4.242879 3.201102 2.183624 4.843462 4.696184 5.750402 5.626434 6.063502 3.737891 2.660630 0.000000 4.936663 2.912662 2.955308 3.319013 4.408277 6.726397 6.346796 2.114437 5.904709 3.449001 1.106871 2.947439 4.266311 2.169225 3.839059 3.045301 4.618503 3.982918 4.645011 4.180772 3.691263 1.772465 0.000000 2.427321 5.980876 4.688263 5.470869 4.524393 10.442445 10.868111 3.494623 10.027618 2.172020 4.222972 6.174949 1.101470 4.520647 6.496701 7.209009 7.801541 8.404558 8.631673 2.492088 2.455991 4.079403 5.266043 0.000000 2.430481 4.245820 4.382909 4.861955 4.850909 10.095340 10.198271 2.888044 9.520113 2.214964 2.978509 5.755734 1.100876 3.001741 6.344964 6.513255 7.568295 7.710264 8.143823 3.115155 2.552078 2.752024 4.080376 1.801846 0.000000 3.741962 2.442804 3.177923 2.408373 4.598234 8.692183 8.014956 2.926729 7.726607 3.964784 2.210253 4.165762 4.036090 1.097964 5.417911 4.120981 6.428169 5.381445 6.380022 4.604784 4.716841 3.110470 2.516147 5.130382 3.807822 0.000000 2.888566 2.436087 3.928334 3.683724 5.008906 9.710976 9.312804 2.905332 8.885857 3.327761 2.230617 5.190598 2.835398 1.097138 6.201133 5.488499 7.324200 6.732070 7.521343 4.189456 3.962186 2.581419 3.115195 3.854882 2.271161 1.802484 0.000000 6.114390 7.148717 2.948676 4.433976 2.747682 4.855881 5.790012 3.460353 4.681610 3.957410 4.508372 2.176966 5.457438 5.779108 1.094155 3.462284 2.188724 3.947854 3.431995 3.545500 4.050139 4.962733 4.311594 5.954204 6.088251 5.794906 6.318361 0.000000 6.160367 4.889846 2.933538 2.524753 4.341155 5.792959 4.865211 3.892422 4.686500 5.310249 3.738172 2.172376 6.241333 4.069927 3.459927 1.094593 3.947206 2.194502 3.433872 5.510952 5.881362 4.711034 3.006502 7.246690 6.390862 3.449323 5.031951 4.345030 0.000000 8.522235 8.398601 5.035006 6.205068 5.172511 2.417900 3.968704 5.517215 2.689104 6.251455 6.119563 3.420943 7.774617 7.446648 2.191985 3.945797 1.092793 3.457534 2.171944 6.022726 6.136104 6.473242 5.516356 8.318559 8.234225 7.428743 8.205845 2.555673 5.039513 0.000000 8.559319 6.582621 5.031086 5.030339 6.173541 3.970299 2.421831 5.798061 2.690557 7.184146 5.575236 3.421227 8.343983 6.215784 3.946543 2.193035 3.458428 1.092800 2.171058 7.354247 7.469647 6.278565 4.567196 9.287590 8.459852 5.792435 7.263478 5.040206 2.562857 4.338395 0.000000 C10H12Cl2N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.0889999999999 AuxInfo=1/0/N:17,18,15,16,13,14,10,11,19,12,1,2,8,9,6,7,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:31ClClSO1O1O1O1NNCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;;;s3;s6s7;s8;s8;s3;s1s10;s2s11;s12;s12;s15;s16;s9s17s18;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4493370 0.1382254 0.1181209 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= 11325 NPrTT= 55710 LenC2= 9427 LenP2D= 28905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.31D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 221 222 223 223 223 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2114.62125424637 -2114.64155362223 -0.020299375860 -2100.41152896794 14.230024654295 -2114.57123843250 -14.159709464558 -2114.67968197790 -0.108443545399 -2115.26244772861 -0.582765750716 -2115.29825440349 -0.035806674877 -2115.33331639220 -0.035061988714 -2115.34659759494 -0.013281202741 -2115.34917904771 -0.002581452762 -2115.35033535963 -0.001156311924 -2115.35048405158 -0.000148691955 -2115.35064299705 -0.000158945464 -2115.35079044210 -0.000147445054 -2115.35080421815 -0.000013776052 -2115.35083827119 -0.000034053037 -2115.35083582914 0.000002442055 -2115.35083876644 -0.000002937301 -2115.35083861285 0.000000153586 -2115.35083879471 -0.000000181858 -2115.35083885441 -0.000000059697 -2115.35083885903 -0.000000004624 -2115.35083885978 -0.000000000748 -2115.35083885981 -0.000000000034 -2115.35083885980 0.000000000010 -2115.35083886 25 2.108101763587e+03 -8.715565538842e+03 2.631156860975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477089. IVT= 191788 IEndB= 191788 NGot= 939524096 MDV= 534872848 LenX= 534872848 LenY= 534815763 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= 28441 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411294744. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.35D-14 1.04D-09 XBig12= 5.05D+02 1.13D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.35D-14 1.04D-09 XBig12= 5.63D+02 4.58D+00. 93 vectors produced by pass 2 Test12= 1.35D-14 1.04D-09 XBig12= 1.23D+00 1.58D-01. 93 vectors produced by pass 3 Test12= 1.35D-14 1.04D-09 XBig12= 1.44D-03 4.58D-03. 85 vectors produced by pass 4 Test12= 1.35D-14 1.04D-09 XBig12= 3.15D-07 6.86D-05. 15 vectors produced by pass 5 Test12= 1.35D-14 1.04D-09 XBig12= 2.37D-11 8.16D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.04D-09 XBig12= 6.78D-15 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 475 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.499 -11.677 173.684 8.943 20.143 141.387 389.641 -27.922 412.699 41.386 100.792 349.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2381.100S Thu Feb 1 04:45:23 2018 -100.70499 -100.69834 -88.33165 -18.82467 -18.82465 -18.79510 -18.79202 -14.23519 -14.06771 -10.00912 -9.99918 -9.98052 -9.97740 -9.97651 -9.97445 -9.97296 -9.97246 -9.97233 -9.96544 -9.18358 -9.17696 -7.92208 -7.00945 -7.00260 -6.99566 -6.99546 -6.98923 -6.98891 -5.94188 -5.94058 -5.93916 -1.13444 -1.00470 -0.97977 -0.91019 -0.88018 -0.85499 -0.79185 -0.78300 -0.77830 -0.74446 -0.71441 -0.70556 -0.66986 -0.63298 -0.61680 -0.59895 -0.57477 -0.55743 -0.52790 -0.51142 -0.49277 -0.48906 -0.48655 -0.46485 -0.45423 -0.45305 -0.44500 -0.43993 -0.43512 -0.43117 -0.41703 -0.40938 -0.40060 -0.39044 -0.38555 -0.36871 -0.36699 -0.35960 -0.35117 -0.30041 -0.29568 -0.28892 -0.28619 -0.27972 -0.27585 -0.27313 -0.27249 -0.26904 -0.26788 -0.26569 -0.26174 -0.25987 -0.23195 -0.16505 -0.11616 -0.09945 -0.09565 -0.04637 -0.04230 -0.03904 -0.03481 -0.01122 0.03082 0.04691 0.05584 0.06257 0.07537 0.08194 0.09276 0.10192 0.11316 0.11759 0.12129 0.12889 0.13133 0.13186 0.14505 0.15941 0.16664 0.17830 0.17992 0.18497 0.18783 0.19672 0.21556 0.22110 0.23894 0.24589 0.26376 0.26904 0.27361 0.28160 0.28511 0.28932 0.29312 0.29840 0.30191 0.31921 0.32721 0.32948 0.33359 0.34473 0.35546 0.36029 0.36345 0.36787 0.38284 0.38960 0.40125 0.41205 0.43158 0.44886 0.45762 0.46461 0.48396 0.50874 0.51693 0.54042 0.54117 0.56125 0.56598 0.57572 0.58823 0.59609 0.61481 0.61694 0.63353 0.64638 0.65578 0.65768 0.67344 0.68702 0.70197 0.70804 0.71337 0.71521 0.72781 0.74840 0.75625 0.77765 0.78592 0.79477 0.80643 0.82219 0.83743 0.86377 0.86522 0.86815 0.88830 0.89582 0.91155 0.93240 0.97109 0.97605 0.99809 0.99921 1.01484 1.04704 1.05757 1.08234 1.09340 1.11606 1.14341 1.15918 1.18227 1.20594 1.23852 1.29039 1.31620 1.33934 1.39228 1.40885 1.49229 1.52646 1.53963 1.72356 5.04646 5.08026 5.13514 5.89455 5.89663 5.89980 5.90090 5.91212 5.92542 7.38556 8.61662 8.67633 22.21459 22.42674 22.47703 22.47906 22.51613 22.56160 22.57005 22.59664 22.65522 22.71609 31.31729 31.42715 41.42106 41.42576 41.42689 41.53162 191.62928 217.48525 217.55146 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl S O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.026431 -0.058236 0.977073 -0.504549 -0.515485 -0.193231 -0.191376 -0.351005 0.028102 -0.331508 -0.328586 -0.049030 -0.565608 -0.579398 -0.194978 -0.217863 -0.332217 -0.335464 0.395069 0.292041 0.239976 0.256418 0.258597 0.278467 0.260786 0.313337 0.286486 0.284829 0.303455 0.299409 0.300920 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl S O O O O N N C C C C C C C C C C -0.026431 -0.058236 0.977073 -0.504549 -0.515485 -0.193231 -0.191376 -0.351005 0.028102 0.200509 0.186429 -0.049030 -0.026354 0.020426 0.089852 0.085592 -0.032808 -0.034545 0.395069 0.00000 6.70121089e-01 -2.59844000e-01 -1.76618521e+00 2.46498520e+02 -1.16770707e+01 1.73684389e+02 8.94252050e+00 2.01430586e+01 1.41386551e+02 -9.2982 -0.0020 -0.0016 -0.0005 2.4229 4.4785 18.7318 25.5299 29.7810 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5954 25.3177 29.6591 46.7871 53.0736 67.2164 69.6191 103.4129 114.8660 123.6013 153.0400 187.6285 202.5796 210.9207 221.3169 234.4798 248.7023 273.3097 292.2389 338.2783 360.7234 372.2092 411.5842 414.8642 443.0873 489.9557 498.5715 505.7131 582.1853 612.6556 622.8824 662.2800 680.2091 688.0102 735.5828 763.2108 780.3225 799.9067 814.8932 850.0051 875.2428 906.2409 936.7179 944.4037 990.1292 992.9908 999.6169 1003.2977 1019.8907 1045.5964 1055.1133 1085.5075 1104.8604 1122.2605 1170.0615 1189.5201 1214.6807 1227.3874 1246.9190 1254.9061 1280.7512 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