Gaussian 09 GINC-KIMIK2065 CBGUSER 000226891 EM64L-G09RevD.01 8-Jan-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 311.6793999999998 0 1 AuxInfo=1/0/N:13,14,18,19,11,12,15,16,21,9,17,8,10,20,1,6,7,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClSO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s4s5;s2;s6;s2;s8;s8;s9s11;s9s12;s10;s10;s7;s15s17;s16s17;s3s6;s1s20;s11;s12;s13;s14;s15;s16;s6;s18;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20077.inp" -scrdir="/scratch/" chk=000226891.chk nprocshared=4 mem=3800MB #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 000226891 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 35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 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 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R32 R33 1 2 2 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 20 21 21 21 8 10 20 7 7 9 20 28 17 11 12 13 14 15 16 13 22 14 23 24 25 18 26 19 27 18 19 29 30 21 31 32 1.7706 1.782 1.7869 1.2283 1.2548 1.2549 1.3951 1.4018 1.0175 1.4198 1.395 1.395 1.3947 1.3949 1.3925 1.3925 1.3949 1.0873 1.3949 1.0873 1.0872 1.0809 1.3949 1.0871 1.3949 1.0872 1.3947 1.3951 1.087 1.0869 1.5105 1.0925 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 9 20 4 4 5 2 2 11 6 6 13 2 2 15 8 8 13 8 8 14 9 9 11 9 9 12 10 10 18 10 10 19 7 7 18 15 15 17 16 16 17 3 3 6 1 1 1 20 20 31 2 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 10 20 28 28 5 17 17 11 12 12 13 14 14 15 16 16 13 22 22 14 23 23 11 24 24 12 25 25 18 26 26 19 27 27 18 19 19 17 29 29 17 30 30 6 21 21 20 31 32 31 32 32 101.2754 128.142 114.8919 116.9658 122.0266 118.9818 118.9916 120.0092 119.9918 119.9989 119.9859 120.0044 120.0097 119.819 119.8405 120.3405 120.0048 121.0341 118.9611 119.993 121.2483 118.7574 119.9939 120.7982 119.2079 119.9998 124.3529 115.6471 119.8317 121.4202 118.747 119.83 121.1441 119.0259 120.002 119.998 120.0 120.0015 117.9703 122.0281 119.9963 117.9849 122.0187 126.8752 120.4369 112.679 107.7623 108.466 109.1543 112.8437 109.3352 109.2112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 20 20 28 28 9 9 28 28 4 4 5 5 2 2 12 12 2 2 11 11 6 6 14 14 6 6 13 13 2 2 16 16 2 2 15 15 8 8 22 22 8 8 23 23 10 10 26 26 10 10 27 27 7 7 19 19 7 7 18 18 3 3 3 6 6 6 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 8 8 10 10 9 9 9 9 20 20 20 20 17 17 17 17 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 11 12 15 16 13 14 13 14 3 21 3 21 18 19 18 19 13 22 13 22 14 23 14 23 11 24 11 24 12 25 12 25 18 26 18 26 19 27 19 27 9 24 9 24 9 25 9 25 17 29 17 29 17 30 17 30 15 29 15 29 16 30 16 30 1 31 32 1 31 32 -120.0039 59.9806 60.0044 -119.9741 179.9972 -0.0098 -0.2182 179.7748 -1.0959 179.9947 179.1233 0.2139 0.0034 179.9917 179.98 -0.0316 179.9911 0.0385 0.0066 -179.946 -179.9883 0.4297 -0.0038 -179.5858 179.9933 -0.0232 0.0003 179.9838 -179.9905 -0.1766 0.0024 179.8164 -179.962 0.4142 0.0164 -179.6074 179.9682 0.0233 -0.0102 -179.9551 -0.0048 -179.9886 179.9487 -0.0351 -0.0007 -179.8303 179.5917 -0.238 -0.018 -179.9304 179.6159 -0.2966 0.0056 -179.9837 179.9517 -0.0377 -179.9982 -0.0895 0.0135 179.9222 -179.9956 -0.0066 -0.0073 179.9817 -58.8359 -178.5616 59.6886 120.1523 0.4265 -121.3233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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 32 32 32 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= 12246 NPrTT= 61897 LenC2= 9709 LenP2D= 30332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.39D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00196 0.01078 0.01371 0.01437 0.01637 0.01841 0.01923 0.01932 0.01954 0.02051 0.02084 0.02114 0.02150 0.02155 0.02156 0.02157 0.02161 0.02162 0.02171 0.02171 0.02181 0.02206 0.02278 0.02314 0.03547 0.06711 0.06954 0.09277 0.13753 0.15381 0.15766 0.15982 0.15999 0.15999 0.16001 0.16002 0.16026 0.16040 0.16407 0.20004 0.21272 0.22009 0.22059 0.22727 0.23022 0.23283 0.23684 0.23900 0.24104 0.24240 0.24998 0.25001 0.25277 0.25814 0.26223 0.27415 0.30376 0.34319 0.34535 0.34699 0.35065 0.35128 0.35138 0.35144 0.35163 0.35181 0.35299 0.36781 0.37860 0.40570 0.42262 0.42338 0.42555 0.42978 0.43812 0.44876 0.45261 0.46050 0.46164 0.46396 0.46512 0.46563 0.46589 0.46892 0.49058 0.60378 0.78280 0.81484 0.90414 RFO step: Lambda=-3.05505662D-08. 1 2 0.00086361 0.00000048 0.00000037 0.00000005 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 R32 R33 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 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 3.58562 3.48277 3.46629 2.39530 2.44541 2.44535 2.68691 2.60800 1.94205 2.78788 2.67309 2.67004 2.68680 2.68623 2.67772 2.68652 2.65990 2.06777 2.66611 2.06840 2.07261 2.06234 2.65819 2.06684 2.65443 2.06949 2.66988 2.67305 2.06588 2.06548 2.89633 2.07807 2.07819 1.79471 2.23682 2.03765 2.00871 2.16157 2.06107 2.06054 2.09265 2.09465 2.09423 2.04641 2.14503 2.09174 2.15578 2.03016 2.09724 2.09073 2.09471 2.09774 2.10664 2.08911 2.08743 2.10036 2.09637 2.08645 2.08263 2.09018 2.11037 2.09393 2.09914 2.09012 2.09719 2.09642 2.08958 2.08114 2.08038 2.12167 2.08026 2.11955 2.08337 2.07608 2.12164 2.08547 2.20146 2.03530 2.04643 2.01648 1.85068 1.85020 1.91061 1.91104 1.92268 -1.56377 1.63965 -0.03721 3.10753 3.13903 -0.00582 -0.00433 3.13401 -0.00093 -3.14075 -3.14079 0.00258 0.00240 -3.13939 -3.13951 0.00188 -3.08923 0.05074 -0.00945 3.13052 3.08840 -0.05277 0.00869 -3.13248 3.13960 0.00270 0.00116 -3.13575 -3.14023 -0.00045 -0.00198 3.13781 -3.14107 -0.00150 -0.00274 3.13683 3.14068 -0.00212 0.00212 -3.14068 0.00456 3.14149 -3.13540 0.00152 -0.00294 3.14048 3.13823 -0.00154 0.00088 3.14085 -3.13870 0.00127 0.00035 3.14076 -3.14004 0.00037 -3.14016 0.00302 0.00163 -3.13837 3.13955 -0.00089 -0.00224 3.14050 3.13551 1.04848 -1.06094 -0.00769 -2.09472 2.07905 0.00003 -0.00001 -0.00002 0.00007 -0.00001 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-0.00012 -0.00007 0.00004 0.00002 0.00008 0.00005 0.00001 -0.00003 -0.00001 -0.00006 0.00001 0.00004 0.00004 0.00006 0.00075 0.00079 0.00074 0.00105 0.00109 0.00104 3.58586 3.48269 3.46612 2.39539 2.44541 2.44535 2.68693 2.60786 1.94208 2.78781 2.67308 2.67005 2.68676 2.68623 2.67774 2.68654 2.65992 2.06777 2.66610 2.06839 2.07260 2.06234 2.65818 2.06684 2.65441 2.06949 2.66987 2.67305 2.06588 2.06547 2.89624 2.07807 2.07818 1.79476 2.23683 2.03771 2.00864 2.16160 2.06105 2.06053 2.09265 2.09467 2.09421 2.04646 2.14496 2.09177 2.15577 2.03024 2.09718 2.09075 2.09471 2.09772 2.10664 2.08911 2.08743 2.10033 2.09639 2.08645 2.08263 2.09019 2.11036 2.09397 2.09912 2.09010 2.09721 2.09639 2.08959 2.08116 2.08038 2.12164 2.08027 2.11953 2.08339 2.07610 2.12161 2.08547 2.20156 2.03507 2.04656 2.01648 1.85063 1.85017 1.91065 1.91107 1.92268 -1.56464 1.63887 -0.03721 3.10728 3.13806 -0.00692 -0.00537 3.13284 -0.00077 -3.14092 -3.14056 0.00248 0.00230 -3.13947 -3.13964 0.00178 -3.08908 0.05093 -0.00939 3.13063 3.08819 -0.05291 0.00857 -3.13253 3.13930 0.00239 0.00099 -3.13592 -3.13999 -0.00009 -0.00187 3.13803 -3.14115 -0.00156 -0.00257 3.13703 3.14077 -0.00207 0.00197 -3.14086 0.00464 3.14158 -3.13537 0.00157 -0.00291 3.14040 3.13820 -0.00168 0.00078 3.14081 -3.13882 0.00120 0.00039 3.14078 -3.13997 0.00043 -3.14015 0.00298 0.00162 -3.13843 3.13956 -0.00085 -0.00221 3.14056 3.13627 1.04927 -1.06020 -0.00663 -2.09363 2.08009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000010 0.004076 0.000864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.399522e-08 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 R32 R33 1 2 2 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 20 21 21 21 8 10 20 7 7 9 20 28 17 11 12 13 14 15 16 13 22 14 23 24 25 18 26 19 27 18 19 29 30 21 31 32 1.8974 1.843 1.8343 1.2675 1.2941 1.294 1.4219 1.3801 1.0277 1.4753 1.4145 1.4129 1.4218 1.4215 1.417 1.4216 1.4076 1.0942 1.4108 1.0945 1.0968 1.0913 1.4067 1.0937 1.4047 1.0951 1.4128 1.4145 1.0932 1.093 1.5327 1.0997 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 8 9 9 20 4 4 5 2 2 11 6 6 13 2 2 15 8 8 13 8 8 14 9 9 11 9 9 12 10 10 18 10 10 19 7 7 18 15 15 17 16 16 17 3 3 6 1 1 1 20 20 31 2 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 10 20 28 28 5 17 17 11 12 12 13 14 14 15 16 16 13 22 22 14 23 23 11 24 24 12 25 25 18 26 26 19 27 27 18 19 19 17 29 29 17 30 30 6 21 21 20 31 32 31 32 32 102.8295 128.1606 116.7488 115.0905 123.8489 118.0906 118.0605 119.9 120.0147 119.9903 117.2508 122.901 119.8479 123.5172 116.3197 120.1628 119.7901 120.0179 120.1919 120.7018 119.6971 119.6011 120.3416 120.1133 119.5445 119.3261 119.7584 120.9154 119.9732 120.2717 119.755 120.1602 120.1158 119.724 119.2404 119.1968 121.5627 119.1904 121.4415 119.3681 118.9505 121.5608 119.4887 126.1341 116.6141 117.2517 115.5357 106.0363 106.0084 109.4697 109.4947 110.1614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 10 10 8 8 20 20 28 28 9 9 28 28 4 4 5 5 2 2 12 12 2 2 11 11 6 6 14 14 6 6 13 13 2 2 16 16 2 2 15 15 8 8 22 22 8 8 23 23 10 10 26 26 10 10 27 27 7 7 19 19 7 7 18 18 3 3 3 6 6 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 8 8 10 10 9 9 9 9 20 20 20 20 17 17 17 17 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 11 12 15 16 13 14 13 14 3 21 3 21 18 19 18 19 13 22 13 22 14 23 14 23 11 24 11 24 12 25 12 25 18 26 18 26 19 27 19 27 9 24 9 24 9 25 9 25 17 29 17 29 17 30 17 30 15 29 15 29 16 30 16 30 1 31 32 1 31 -89.5974 93.9451 -2.1318 178.0485 179.853 -0.3336 -0.2479 179.5655 -0.0536 -179.9517 -179.9541 0.1478 0.1377 -179.8737 -179.8809 0.1077 -176.9997 2.9071 -0.5414 179.3655 176.9521 -3.0235 0.4979 -179.4777 179.8857 0.1544 0.0663 -179.665 -179.922 -0.0257 -0.1133 179.7831 -179.9702 -0.0861 -0.1572 179.7269 179.9478 -0.1215 0.1217 -179.9475 0.2613 179.9941 -179.6454 0.0874 -0.1685 179.9364 179.8071 -0.088 0.0504 179.9576 -179.8343 0.0728 0.0198 179.9524 -179.9113 0.0213 -179.9181 0.1728 0.0936 -179.8155 179.8831 -0.0509 -0.1286 179.9374 179.6517 60.0734 -60.7874 -0.4403 -120.0186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.6793999999998 AuxInfo=1/0/N:13,14,18,19,11,12,15,16,21,9,17,8,10,20,1,6,7,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClSO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s4s5;s2;s6;s2;s8;s8;s9s11;s9s12;s10;s10;s7;s15s17;s16s17;s3s6;s1s20;s11;s12;s13;s14;s15;s16;s6;s18;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.254143 0.000000 3.043143 6.905713 0.000000 10.916347 6.690272 9.522468 0.000000 11.735318 6.690585 9.884801 2.195255 0.000000 3.663431 5.966834 2.353732 9.450028 10.107251 0.000000 10.943489 5.991684 9.228769 1.254765 1.254866 9.244017 0.000000 7.524240 1.782001 5.257738 7.113882 7.378934 4.184833 6.575960 0.000000 4.891598 4.571711 3.002737 8.515205 9.075116 1.395123 8.215022 2.789710 0.000000 9.397545 1.786885 7.166752 4.936383 4.936552 6.554672 4.204799 2.759289 5.223629 0.000000 7.193962 2.758250 5.339939 7.876949 8.432612 3.690476 7.510450 1.394958 2.415813 3.827619 0.000000 6.717896 2.758021 4.178241 7.079440 7.193221 3.690843 6.496226 1.394968 2.416080 3.227017 2.416133 0.000000 5.950626 4.058469 4.381933 8.543903 9.223047 2.415915 8.278265 2.416140 1.394733 4.948517 1.394893 2.789966 0.000000 5.365282 4.058241 2.853720 7.814700 8.105406 2.416325 7.370420 2.416015 1.394948 4.500020 2.789728 1.394905 2.416052 0.000000 9.073135 2.758000 7.217789 4.121560 4.721464 6.474813 3.714003 3.224711 5.246041 1.392487 3.946157 3.713073 4.912659 4.727379 0.000000 10.135249 2.758292 7.734508 4.721464 4.121867 7.487189 3.714159 3.823734 6.192823 1.392485 5.053728 3.945539 6.116049 5.237629 2.415984 0.000000 10.256161 4.571869 8.354730 2.305803 2.306005 8.194614 1.419815 5.220962 7.068152 2.784984 6.192996 5.245364 7.050135 6.234132 2.415904 2.416107 0.000000 9.527043 4.058292 7.830899 2.727429 3.569766 7.350497 2.437533 4.497887 6.234490 2.411886 5.238023 4.726959 6.062746 5.627014 1.394885 2.789788 1.394739 0.000000 10.543643 4.058464 8.309682 3.569863 2.727755 8.256269 2.437760 4.945041 7.049823 2.411851 6.115984 4.911726 7.073151 6.062082 2.789743 1.394871 1.395061 2.416037 0.000000 2.654851 6.921024 1.228293 9.871933 10.429747 1.401769 9.658756 5.169577 2.515348 7.343917 4.928138 4.354620 3.753384 2.960321 7.295166 8.103698 8.720578 8.017944 8.760114 0.000000 1.770585 8.317897 2.381166 11.086687 11.773426 2.424708 10.970516 6.543929 3.781963 8.771756 6.113966 5.831316 4.808403 4.443394 8.630833 9.578839 10.086709 9.322157 10.206250 1.510465 0.000000 8.046295 2.911685 6.371775 8.173957 8.813234 4.557597 7.850534 2.166101 3.394051 4.101007 1.087289 3.408336 2.143991 3.876889 4.153760 5.403742 6.522647 5.489322 6.486873 5.869222 6.950399 0.000000 7.271837 2.915162 4.560992 6.753154 6.569075 4.555937 6.027864 2.168379 3.392913 3.047853 3.409750 1.087325 3.877090 2.141827 3.758254 3.379195 4.821742 4.594419 4.289947 4.990113 6.498751 4.320689 0.000000 6.000857 4.904798 4.921094 9.276835 10.108925 2.662839 9.106677 3.395962 2.163330 5.840115 2.146560 3.877067 1.087177 3.406588 5.683740 7.074564 7.905139 6.820137 8.016211 4.063907 4.820675 2.451898 4.964240 0.000000 4.981530 4.859713 2.176002 8.008943 8.171459 2.720911 7.540870 3.364129 2.194478 5.101458 3.868343 2.102178 3.422501 1.080858 5.356364 5.619143 6.519045 6.077253 6.310170 2.714744 4.215805 4.955628 2.385940 4.339792 0.000000 8.684760 2.915034 7.063107 4.763135 5.672499 6.007153 4.577180 3.046345 4.822545 2.167745 3.380032 3.758290 4.291150 4.594896 1.087105 3.409405 3.392441 2.141517 3.876649 6.960760 8.205778 3.454521 4.101492 4.921880 5.360695 0.000000 10.571569 2.910586 7.973477 5.674944 4.767508 7.826044 4.580332 4.095834 6.521403 2.164925 5.402526 4.152287 6.485710 5.488025 3.407687 1.087177 3.394708 3.876852 2.144579 8.401588 9.902256 5.765776 3.452958 7.474473 5.813670 4.319701 0.000000 3.790883 6.461309 3.214188 10.034474 10.830489 1.017505 9.902586 4.704473 2.043692 7.144036 3.925741 4.458099 2.536541 3.300963 6.976933 8.182000 8.844736 7.892336 8.975408 2.072152 2.493535 4.610656 5.405225 2.341367 3.722784 6.375299 8.555192 0.000000 9.485615 4.890889 8.115094 2.460365 3.946226 7.554021 2.698820 5.134490 6.552491 3.383337 5.659361 5.383648 6.349457 6.104903 2.133001 3.876338 2.176025 1.087042 3.414396 8.222773 9.423929 5.857139 5.381080 6.991095 6.559288 2.427574 4.963494 8.014350 0.000000 11.250336 4.891232 8.927692 3.946135 2.460544 9.078462 2.698843 5.825559 7.896993 3.383298 7.065047 5.672049 8.008026 6.810688 3.876176 2.133047 2.176114 3.414171 1.086916 9.483818 10.944110 7.466349 4.908499 8.984196 6.941767 4.963207 2.432416 9.848987 4.335946 0.000000 2.356650 8.437433 3.286972 11.418651 12.236760 2.491611 11.356850 6.657770 3.876051 8.995649 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3.021774 6.090466 2.361015 9.747085 10.994065 0.000000 12.239041 6.110609 10.617374 1.294057 1.294026 9.823071 0.000000 7.138746 1.843005 5.353265 7.258379 7.761178 4.249052 6.834375 0.000000 4.384055 4.670318 3.007529 8.767392 9.829317 1.421851 8.709755 2.828568 0.000000 9.585780 1.834284 7.741392 5.018989 5.020048 6.791592 4.278917 2.874471 5.427609 0.000000 6.322324 2.827842 5.402955 7.630002 8.287449 3.727525 7.312340 1.414536 2.454511 3.661446 0.000000 6.787237 2.828111 4.283200 7.704014 8.370983 3.767923 7.390150 1.412925 2.444511 3.706881 2.448534 0.000000 4.914814 4.139956 4.405617 8.378078 9.312923 2.427853 8.241547 2.441421 1.421795 4.891103 1.407560 2.820126 0.000000 5.504673 4.149552 2.923320 8.451683 9.393583 2.497607 8.317130 2.454057 1.421493 4.933970 2.840366 1.410843 2.460471 0.000000 8.953500 2.871046 7.219093 4.182364 4.807540 6.286420 3.778422 3.088431 5.048437 1.416990 3.659756 3.701426 4.614435 4.656422 0.000000 10.990958 2.774542 9.121831 4.804687 4.179562 8.210036 3.775494 4.205834 6.839755 1.421647 4.966796 5.028152 6.254116 6.310660 2.460346 0.000000 11.212388 4.635653 9.507749 2.376740 2.376342 8.660577 1.475280 5.414916 7.465691 2.803639 5.960751 6.032245 6.973492 7.041822 2.431732 2.428471 0.000000 9.854665 4.166978 8.209323 2.776245 3.651728 7.348559 2.491757 4.485610 6.218637 2.445021 4.950317 5.007682 5.804522 5.861159 1.406653 2.834086 1.412838 0.000000 11.741532 4.101131 9.928115 3.653206 2.775566 9.053398 2.492637 5.319342 7.747662 2.449642 5.984590 6.057217 7.180907 7.248735 2.839375 1.404661 1.414515 2.467610 0.000000 2.908016 7.064761 1.267539 10.492588 11.831393 1.380096 10.638865 5.246976 2.520158 7.743408 4.963789 4.454860 3.751999 3.048642 7.186861 9.158919 9.524278 8.189511 9.969452 0.000000 1.897427 8.507022 2.386700 11.636656 13.102625 2.488148 11.879239 6.671587 3.862268 9.155912 6.214330 5.967867 4.885662 4.569093 8.530138 10.576823 10.828086 9.460909 11.345520 1.532673 0.000000 6.931639 2.953794 6.439451 7.582055 8.092207 4.601066 7.194659 2.178731 3.447097 3.673256 1.094216 3.439945 2.174313 3.934562 3.810701 4.808804 5.868854 5.004658 5.803322 5.905819 7.056395 0.000000 7.675296 2.949237 4.719216 7.709426 8.238230 4.662168 7.329527 2.174104 3.436711 3.747730 3.438329 1.094548 3.914654 2.171196 3.876779 4.914926 5.991998 5.100408 5.929953 5.139808 6.672446 4.341373 0.000000 4.467942 4.996769 4.914345 8.873339 9.874977 2.641990 8.798432 3.433479 2.188415 5.671765 2.169477 3.916893 1.096780 3.455377 5.343038 6.983718 7.595689 6.430740 7.851028 4.019814 4.861579 2.498675 5.011411 0.000000 5.548069 5.010115 2.207018 8.994519 10.008729 2.746583 8.922409 3.446665 2.179832 5.736137 3.931681 2.182575 3.447935 1.091344 5.405188 7.072921 7.705436 6.519240 7.960218 2.764267 4.275192 5.025877 2.512253 4.355658 0.000000 7.889741 3.038002 6.205127 4.837924 5.775760 5.240840 4.657700 2.570131 4.059219 2.183253 3.009783 3.021500 3.732991 3.752331 1.093723 3.452793 3.424467 2.168405 3.933092 6.128018 7.450047 3.383784 3.398611 4.484641 4.510150 0.000000 11.582837 2.870283 9.671858 5.775341 4.837860 8.764341 4.657374 4.583819 7.359138 2.186943 5.384079 5.442315 6.741984 6.795955 3.452320 1.095129 3.423461 3.929207 2.167445 9.726649 11.167874 5.161561 5.263107 7.475265 7.561538 4.358082 0.000000 2.377517 6.582261 3.223419 10.085475 11.369542 1.027689 10.194160 4.770732 2.095981 7.256455 3.963473 4.540337 2.558955 3.393278 6.730514 8.659730 9.062457 7.750866 9.478949 2.040509 2.554466 4.653790 5.512595 2.321957 3.759733 5.695883 9.218485 0.000000 9.637368 5.055668 8.129190 2.431626 3.975303 7.320805 2.690496 5.060939 6.343191 3.445966 5.388238 5.439278 6.021686 6.074537 2.185884 3.926961 2.169372 1.093217 3.448134 8.086236 9.260850 5.509344 5.593840 6.571175 6.654396 2.519768 5.022084 7.688122 0.000000 12.823173 4.959138 10.992537 3.978231 2.433150 10.133915 2.693301 6.321438 8.816609 3.450994 6.991556 7.069438 8.224167 8.297262 3.932064 2.185151 2.172008 3.448523 1.093003 11.052134 12.434865 6.744982 6.881887 8.876252 8.995835 5.025767 2.519809 10.554041 4.334591 0.000000 2.441781 9.059987 2.696865 12.585773 13.979943 3.203076 12.776891 7.253256 4.504468 9.860946 6.859813 6.480916 5.563885 5.088863 9.337744 11.275607 11.677802 10.334714 12.118418 2.163768 1.099668 7.716170 7.115986 5.566954 4.687689 8.276495 11.798253 3.312634 10.193297 13.199848 0.000000 2.441424 9.072532 2.701998 11.586618 13.189908 3.197982 11.938025 7.248455 4.499768 9.544075 6.852880 6.480990 5.555654 5.089716 8.785819 10.955466 10.984898 9.591998 11.617111 2.164136 1.099731 7.708917 7.119614 5.556979 4.694015 7.696412 11.621632 3.305438 9.277104 12.708205 1.803418 0.000000 0.5194210 0.0818690 0.0758299 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= 227 227 227 227 227 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 12246 NPrTT= 61897 LenC2= 9489 LenP2D= 29558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.87D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 32 MxSgA2= 32. 1 Closed 1 0 1 -1731.54859163985 -1730.87641693353 0.672174706315 -1729.34290136822 1.533515565312 -1731.82303633338 -2.480134965162 -1731.97546289225 -0.152426558874 -1732.00054851706 -0.025085624801 -1732.01048518734 -0.009936670281 -1732.01811932544 -0.007634138104 -1732.02047417517 -0.002354849727 -1732.02070212814 -0.000227952969 -1732.02082340600 -0.000121277863 -1732.02085665408 -0.000033248077 -1732.02086827302 -0.000011618939 -1732.02086998378 -0.000001710769 -1732.02094970604 -0.000079722255 -1732.02095053303 -0.000000826993 -1732.02095036982 0.000000163215 -1732.02095056529 -0.000000195470 -1732.02095058666 -0.000000021374 -1732.02095058961 -0.000000002947 -1732.02095058990 -0.000000000286 -1732.02095058996 -0.000000000061 -1732.02095058996 0.000000000001 -1732.02095059 23 1.727141844706e+03 -7.536782870055e+03 2.348600131883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604228. IVT= 206102 IEndB= 206102 NGot= 498073600 MDV= 21188373 LenX= 21188373 LenY= 21126428 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.27573299e+00 2.28656993e+00 -9.09262746e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003961567 -0.042144971 -0.010909739 0.010271346 0.036459810 0.007612792 0.023484203 -0.013476483 0.036644723 -0.004632515 -0.023973218 -0.046482366 0.028564335 -0.005141313 0.043588167 -0.013720383 -0.005261648 -0.001709459 0.001474392 -0.001852773 0.000084944 -0.000217175 -0.004619151 -0.003130229 -0.004335722 -0.009247257 0.007760552 -0.005925544 0.000769120 0.000261610 -0.002794349 0.007052923 -0.008887249 -0.002167426 -0.002780919 0.003765588 -0.002606896 0.008185341 -0.009062297 0.018415720 -0.004432887 0.018581198 0.000701274 -0.007719316 -0.010712958 0.007228986 0.001767014 0.009003356 -0.014649066 0.018236986 0.002909806 -0.008238169 -0.002497793 -0.017464708 0.007388010 0.004267252 0.015958955 -0.012939258 0.021771632 -0.031312976 -0.006589396 0.029695748 0.002416040 0.003421313 0.003381947 -0.002465381 0.004243460 -0.000004404 0.003001511 -0.004587417 0.001247455 -0.004953415 -0.009658481 -0.006016341 -0.000396909 -0.003905993 0.002679017 -0.002122598 -0.002090926 0.003430369 0.003148237 -0.004237018 -0.001076221 -0.003049545 0.004437720 -0.005523730 -0.001324067 0.004626838 -0.005523221 0.000390115 -0.003537648 0.002969500 -0.004692542 -0.003462647 -0.000622469 0.003548842 0.046482366 0.013335074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1732.05797083995 -1732.05819278350 -0.000221943549 -1732.05819197461 0.000000808893 -1732.05819351063 -0.000001536016 -1732.05827598258 -0.000082471955 -1732.05827368120 0.000002301379 -1732.05827627956 -0.000002598355 -1732.05827616862 0.000000110940 -1732.05827649380 -0.000000325179 -1732.05827651329 -0.000000019493 -1732.05827651353 -0.000000000240 -1732.05827651360 -0.000000000065 -1732.05827651361 -0.000000000019 -1732.05827651 13 1.725618974422e+03 -7.454393510466e+03 2.308162483411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604228. IVT= 206102 IEndB= 206102 NGot= 498073600 MDV= 21188373 LenX= 21188373 LenY= 21126428 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S 0.74384 1.22402 0.97428 1.01168 1.08557 0.92596 1.80200 1.80132 1.78386 0.22772 0.22783 0.22917 0.90912 0.90071 0.67867 0.97988 0.94775 0.61375 0.74106 1.22732 0.97836 1.00661 1.08226 0.86613 1.78861 1.79814 1.80846 0.21190 0.21097 0.20921 0.58091 0.69594 0.82921 0.25837 0.59359 0.84350 1.13254 0.85916 0.97622 0.86659 1.24403 1.09620 1.02952 0.42505 0.38396 0.22777 1.13276 0.85883 0.99046 0.93077 1.33411 0.93072 1.02157 0.43649 0.23229 0.34920 1.13276 0.85883 0.99048 0.93111 0.92524 1.28114 1.07977 0.21523 0.42186 0.38069 1.15913 0.83111 0.82512 0.73802 1.00702 1.09515 1.02326 0.19931 0.35718 0.20477 1.15966 0.83047 0.89447 0.64502 0.97493 0.97065 0.96334 0.11618 0.14000 0.28323 1.17441 0.81401 0.74037 0.61759 0.82878 0.83359 0.91392 0.09657 0.18627 0.07712 1.17441 0.81410 0.76696 0.31825 0.80666 0.82419 0.93558 -0.04742 0.09569 -0.18204 1.17450 0.81395 0.75103 0.64817 0.88704 0.87588 0.78781 0.03291 0.02850 0.22411 1.17442 0.81404 0.75733 0.51990 0.88489 0.80987 0.90951 0.02360 0.21138 0.07618 1.17442 0.81401 0.75660 0.54290 0.88123 0.78981 0.93100 -0.00621 0.13003 0.18892 1.17434 0.81409 0.74843 0.55624 0.89064 0.82207 0.91394 0.15415 0.19572 0.16124 1.17435 0.81406 0.75270 0.55450 0.89366 0.82502 0.90552 0.09562 0.20927 0.10578 1.17436 0.81408 0.75218 0.52890 0.95484 0.87613 0.79127 0.12619 -0.09501 0.17814 1.17436 0.81412 0.75209 0.53686 0.89407 0.92496 0.80104 -0.09760 0.17620 0.22324 1.17438 0.81404 0.76778 0.35031 0.85824 0.86396 0.85790 -0.13646 -0.10030 0.17076 1.17439 0.81403 0.75649 0.56163 0.90416 0.93621 0.77028 0.05928 0.18382 0.21129 1.17440 0.81406 0.75765 0.55084 0.96788 0.87965 0.76280 0.16145 0.08264 0.19197 1.17452 0.81421 0.79334 0.22230 0.85881 0.77829 0.85128 0.07045 0.14296 0.03893 1.17447 0.81399 0.73501 0.83956 0.93458 0.96164 0.70167 0.18991 0.24212 0.07597 0.51244 0.22326 0.51208 0.22459 0.51338 0.24947 0.50415 0.18274 0.51120 0.22593 0.51259 0.23577 0.48329 0.19114 0.50632 0.20619 0.50622 0.20464 0.50339 0.19441 0.50340 0.19432 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 32 Cl S O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.067124 0.269451 -0.241041 -0.217204 -0.217114 -0.440078 0.022037 -0.282634 0.493638 -0.223896 -0.181128 -0.202695 -0.430877 -0.330474 -0.101073 -0.199332 0.379391 -0.371585 -0.343333 0.254904 -0.668921 0.264298 0.263335 0.237148 0.313117 0.262867 0.251640 0.325569 0.287495 0.289144 0.302197 0.302278 0.00000 -2.41114970e+00 1.23076669e+00 -3.28054719e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1285 3.1283 -0.8338 6.9311 -160.8592 -141.2683 -136.8715 20.0697 13.1384 -2.8045 -14.5262 5.0647 9.4615 20.0697 13.1384 -2.8045 -187.3109 -71.3495 42.9023 8.6632 82.6164 53.1215 67.1072 -10.6249 15.5652 -12.2134 -15609.4997 -1764.1747 -1016.7776 844.8538 -336.5315 123.2032 -256.1134 -495.3753 -255.4251 -2792.0767 -2786.3110 -468.8965 -119.4548 -68.7765 -73.0164 0 -1732.0582765 5.911E-9 2.027E-5 -10.7998503,3.7654637,7.0343867,14.9213188,9.7680856,-2.0851138 C01 [X(C14H11Cl1N2O3S1)] -2.4111497 1.2307667 -0.3280547 @ -0.000006699 0.000007306 -0.000031821 0.000000924 -0.000022669 -0.000013398 -0.000009070 -0.000022858 0.000065275 -0.000005935 0.000006274 0.000001808 -0.000004292 0.000005658 -0.000001207 -0.000030175 -0.000022520 0.000045489 -0.000000770 -0.000003156 0.000004588 0.000013885 0.000003596 0.000003128 0.000029159 0.000002700 -0.000009482 -0.000015906 0.000033564 0.000033477 0.000001127 0.000000710 0.000005137 0.000001941 -0.000001993 -0.000002180 -0.000009720 -0.000015503 -0.000007590 -0.000018261 0.000014045 0.000003448 0.000006859 -0.000007492 -0.000008162 0.000008835 -0.000012385 -0.000010957 0.000009205 -0.000008794 -0.000006525 -0.000000197 -0.000001692 0.000000293 -0.000004290 -0.000002284 -0.000001524 0.000037985 0.000041755 -0.000125931 0.000009098 -0.000010689 0.000062401 -0.000001919 0.000001424 0.000000066 0.000000291 0.000002270 -0.000001878 0.000003836 -0.000004261 0.000001847 0.000001899 -0.000004105 -0.000001350 0.000000100 0.000002639 -0.000002546 -0.000001193 0.000002186 -0.000005285 -0.000014505 0.000014544 -0.000000706 -0.000002898 0.000000648 0.000001772 -0.000001210 0.000000839 -0.000000964 0.000002329 -0.000001462 -0.000002848 -0.000000433 0.000001706 0.000005624 311.6793999999998 AuxInfo=1/0/N:13,14,18,19,11,12,15,16,21,9,17,8,10,20,1,6,7,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClSO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s4s5;s2;s6;s2;s8;s8;s9s11;s9s12;s10;s10;s7;s15s17;s16s17;s3s6;s1s20;s11;s12;s13;s14;s15;s16;s6;s18;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000226891 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H11ClN2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.6793999999998 0 1 AuxInfo=1/0/N:13,14,18,19,11,12,15,16,21,9,17,8,10,20,1,6,7,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClSO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s4s5;s2;s6;s2;s8;s8;s9s11;s9s12;s10;s10;s7;s15s17;s16s17;s3s6;s1s20;s11;s12;s13;s14;s15;s16;s6;s18;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21196.inp" -scrdir="/scratch/" chk=000226891-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226891 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 35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 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 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000176 0.000049 0.094032 0.030126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.548020e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1688.5538015685 248 572 248 83 83 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 32 32 32 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 0 311.6793999999998 AuxInfo=1/0/N:13,14,18,19,11,12,15,16,21,9,17,8,10,20,1,6,7,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClSO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s4s5;s2;s6;s2;s8;s8;s9s11;s9s12;s10;s10;s7;s15s17;s16s17;s3s6;s1s20;s11;s12;s13;s14;s15;s16;s6;s18;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.957324 0.000000 4.075906 7.071553 0.000000 11.977242 6.834776 10.493626 0.000000 13.459643 6.796867 11.786846 2.283537 0.000000 3.021774 6.090466 2.361015 9.747085 10.994064 0.000000 12.239041 6.110609 10.617373 1.294057 1.294025 9.823071 0.000000 7.138746 1.843005 5.353264 7.258379 7.761178 4.249051 6.834375 0.000000 4.384056 4.670317 3.007529 8.767391 9.829316 1.421851 8.709755 2.828567 0.000000 9.585781 1.834284 7.741392 5.018989 5.020048 6.791592 4.278916 2.874472 5.427610 0.000000 6.322324 2.827842 5.402955 7.630002 8.287449 3.727525 7.312341 1.414537 2.454510 3.661447 0.000000 6.787238 2.828110 4.283200 7.704014 8.370983 3.767923 7.390150 1.412925 2.444511 3.706881 2.448534 0.000000 4.914815 4.139955 4.405617 8.378078 9.312922 2.427853 8.241546 2.441420 1.421795 4.891103 1.407559 2.820125 0.000000 5.504673 4.149551 2.923320 8.451683 9.393584 2.497607 8.317131 2.454056 1.421493 4.933971 2.840366 1.410844 2.460470 0.000000 8.953500 2.871046 7.219092 4.182364 4.807540 6.286419 3.778422 3.088431 5.048436 1.416990 3.659757 3.701426 4.614434 4.656422 0.000000 10.990959 2.774542 9.121830 4.804687 4.179562 8.210035 3.775494 4.205834 6.839754 1.421646 4.966797 5.028152 6.254116 6.310660 2.460346 0.000000 11.212389 4.635653 9.507749 2.376740 2.376342 8.660578 1.475280 5.414916 7.465690 2.803638 5.960752 6.032246 6.973492 7.041823 2.431732 2.428471 0.000000 9.854666 4.166978 8.209322 2.776245 3.651728 7.348559 2.491757 4.485610 6.218636 2.445020 4.950317 5.007682 5.804522 5.861159 1.406653 2.834085 1.412838 0.000000 11.741533 4.101131 9.928115 3.653206 2.775566 9.053398 2.492636 5.319343 7.747662 2.449642 5.984590 6.057218 7.180907 7.248736 2.839376 1.404662 1.414514 2.467610 0.000000 2.908016 7.064761 1.267539 10.492588 11.831393 1.380095 10.638865 5.246975 2.520158 7.743409 4.963789 4.454860 3.751999 3.048642 7.186861 9.158918 9.524278 8.189511 9.969452 0.000000 1.897427 8.507022 2.386700 11.636656 13.102625 2.488148 11.879239 6.671586 3.862269 9.155912 6.214329 5.967867 4.885662 4.569093 8.530138 10.576822 10.828086 9.460910 11.345520 1.532673 0.000000 6.931640 2.953794 6.439451 7.582055 8.092208 4.601066 7.194660 2.178731 3.447097 3.673258 1.094216 3.439945 2.174312 3.934563 3.810701 4.808805 5.868855 5.004658 5.803323 5.905819 7.056395 0.000000 7.675296 2.949237 4.719216 7.709426 8.238230 4.662168 7.329526 2.174103 3.436711 3.747730 3.438329 1.094548 3.914654 2.171196 3.876778 4.914925 5.991998 5.100407 5.929953 5.139807 6.672446 4.341373 0.000000 4.467942 4.996769 4.914344 8.873339 9.874977 2.641990 8.798432 3.433479 2.188415 5.671766 2.169476 3.916893 1.096780 3.455377 5.343038 6.983717 7.595689 6.430740 7.851028 4.019814 4.861579 2.498675 5.011410 0.000000 5.548070 5.010116 2.207017 8.994519 10.008729 2.746583 8.922409 3.446665 2.179833 5.736138 3.931682 2.182576 3.447935 1.091344 5.405188 7.072921 7.705437 6.519241 7.960218 2.764267 4.275192 5.025878 2.512253 4.355658 0.000000 7.889741 3.038002 6.205127 4.837923 5.775760 5.240840 4.657699 2.570130 4.059218 2.183253 3.009783 3.021500 3.732990 3.752331 1.093722 3.452793 3.424467 2.168405 3.933092 6.128018 7.450047 3.383784 3.398611 4.484640 4.510150 0.000000 11.582838 2.870283 9.671858 5.775341 4.837860 8.764341 4.657374 4.583819 7.359137 2.186943 5.384080 5.442315 6.741984 6.795955 3.452321 1.095130 3.423461 3.929206 2.167445 9.726649 11.167874 5.161562 5.263107 7.475265 7.561539 4.358082 0.000000 2.377518 6.582260 3.223419 10.085475 11.369541 1.027689 10.194159 4.770731 2.095981 7.256455 3.963472 4.540337 2.558955 3.393277 6.730513 8.659730 9.062457 7.750866 9.478949 2.040509 2.554465 4.653789 5.512594 2.321957 3.759734 5.695883 9.218485 0.000000 9.637369 5.055668 8.129190 2.431625 3.975303 7.320805 2.690495 5.060940 6.343191 3.445966 5.388239 5.439279 6.021686 6.074538 2.185884 3.926961 2.169372 1.093217 3.448134 8.086237 9.260850 5.509345 5.593840 6.571175 6.654396 2.519768 5.022085 7.688123 0.000000 12.823173 4.959138 10.992536 3.978231 2.433150 10.133914 2.693302 6.321438 8.816608 3.450993 6.991556 7.069438 8.224166 8.297262 3.932064 2.185151 2.172007 3.448523 1.093002 11.052134 12.434865 6.744982 6.881887 8.876251 8.995835 5.025767 2.519808 10.554041 4.334591 0.000000 2.441781 9.059987 2.696865 12.585772 13.979942 3.203076 12.776890 7.253255 4.504467 9.860946 6.859812 6.480916 5.563885 5.088862 9.337743 11.275606 11.677802 10.334713 12.118418 2.163767 1.099668 7.716169 7.115985 5.566953 4.687688 8.276495 11.798253 3.312634 10.193297 13.199847 0.000000 2.441424 9.072531 2.701997 11.586617 13.189907 3.197982 11.938024 7.248454 4.499767 9.544075 6.852879 6.480990 5.555654 5.089716 8.785818 10.955465 10.984898 9.591997 11.617111 2.164136 1.099731 7.708916 7.119613 5.556978 4.694014 7.696412 11.621632 3.305437 9.277104 12.708204 1.803418 0.000000 C14H11ClN2O3S 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 0 311.6793999999998 AuxInfo=1/0/N:13,14,18,19,11,12,15,16,21,9,17,8,10,20,1,6,7,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClSO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s4s5;s2;s6;s2;s8;s8;s9s11;s9s12;s10;s10;s7;s15s17;s16s17;s3s6;s1s20;s11;s12;s13;s14;s15;s16;s6;s18;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5194211 0.0818690 0.0758299 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= 12246 NPrTT= 61897 LenC2= 9489 LenP2D= 29558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.87D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 32 MxSgA2= 32. 1 Closed 1 0 1 -1731.56850102066 -1731.14262587887 0.425875141789 -1731.75956752934 -0.616941650476 -1731.64743470476 0.112132824584 -1732.02700670978 -0.379572005019 -1732.03881394488 -0.011807235099 -1732.04594450906 -0.007130564185 -1732.05790487260 -0.011960363535 -1732.05822190067 -0.000317028070 -1732.05826750114 -0.000045600469 -1732.05826968972 -0.000002188583 -1732.05834354310 -0.000073853383 -1732.05834637098 -0.000002827883 -1732.05834285482 0.000003516168 -1732.05834647881 -0.000003623997 -1732.05834699454 -0.000000515731 -1732.05834700318 -0.000000008636 -1732.05834700372 -0.000000000543 -1732.05834700378 -0.000000000058 -1732.05834700380 -0.000000000015 -1732.05834700 20 1.725618636134e+03 -7.454392603948e+03 2.308161819242e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206506 IEndB= 206506 NGot= 402653184 MDV= 402525071 LenX= 402525071 LenY= 402463126 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.38D-14 1.01D-09 XBig12= 9.17D+02 1.89D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.38D-14 1.01D-09 XBig12= 6.93D+02 8.35D+00. 96 vectors produced by pass 2 Test12= 1.38D-14 1.01D-09 XBig12= 1.91D+00 2.05D-01. 96 vectors produced by pass 3 Test12= 1.38D-14 1.01D-09 XBig12= 3.14D-03 5.51D-03. 90 vectors produced by pass 4 Test12= 1.38D-14 1.01D-09 XBig12= 6.25D-07 8.49D-05. 25 vectors produced by pass 5 Test12= 1.38D-14 1.01D-09 XBig12= 7.45D-11 1.01D-06. 3 vectors produced by pass 6 Test12= 1.38D-14 1.01D-09 XBig12= 1.94D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 502 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.853 -2.744 190.525 5.613 2.065 146.064 611.720 4.367 448.725 15.459 8.451 319.682 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2753.800S Mon Jan 8 18:08:37 2018 -100.72710 -88.12158 -18.79407 -18.79402 -18.77739 -14.20547 -14.07790 -10.04695 -9.99286 -9.99099 -9.97437 -9.97358 -9.96436 -9.94460 -9.94412 -9.94256 -9.94242 -9.94111 -9.94042 -9.93843 -9.93354 -9.20571 -7.72285 -7.03126 -7.01844 -7.01724 -5.74614 -5.74070 -5.73230 -1.10246 -0.99108 -0.94693 -0.90184 -0.82614 -0.81554 -0.80129 -0.76623 -0.73110 -0.71293 -0.71229 -0.69374 -0.66888 -0.62894 -0.60382 -0.58817 -0.58131 -0.54755 -0.54010 -0.52439 -0.49737 -0.47224 -0.46325 -0.46316 -0.46083 -0.45299 -0.43581 -0.42900 -0.42514 -0.42321 -0.41566 -0.40915 -0.40808 -0.39770 -0.39624 -0.38078 -0.36347 -0.36091 -0.34988 -0.34057 -0.33791 -0.32160 -0.30358 -0.29971 -0.28785 -0.28593 -0.26600 -0.26168 -0.25704 -0.25200 -0.24282 -0.23301 -0.23226 -0.21866 -0.13357 -0.09166 -0.07537 -0.06543 -0.06513 -0.04740 -0.04215 -0.01020 0.01340 0.04663 0.06165 0.06444 0.07381 0.07431 0.08814 0.10313 0.11185 0.12321 0.12769 0.12960 0.13780 0.14092 0.14906 0.15190 0.15592 0.15790 0.16343 0.18184 0.19540 0.20134 0.20611 0.21373 0.23041 0.23985 0.24114 0.25015 0.25417 0.26154 0.26787 0.27142 0.28669 0.28868 0.30153 0.30204 0.30721 0.30916 0.31474 0.31596 0.31850 0.32552 0.33692 0.34289 0.34701 0.35401 0.35853 0.36254 0.37292 0.37676 0.37800 0.38031 0.39167 0.39961 0.40679 0.41210 0.41886 0.42409 0.42866 0.44861 0.45866 0.46194 0.47832 0.48689 0.49069 0.50202 0.52943 0.53771 0.53988 0.55087 0.56049 0.56654 0.57373 0.58086 0.59428 0.59884 0.60521 0.61859 0.63775 0.64081 0.64737 0.66372 0.67252 0.68107 0.69733 0.70839 0.72227 0.73596 0.74449 0.75048 0.75639 0.78134 0.79945 0.80501 0.83362 0.84599 0.85908 0.87617 0.87997 0.89129 0.89828 0.90853 0.93035 0.93531 0.95561 0.99195 0.99982 1.01046 1.01860 1.02455 1.04717 1.05187 1.08683 1.09987 1.16526 1.18260 1.20646 1.24377 1.26969 1.30300 1.33086 1.37285 1.37883 1.44596 1.44931 1.54629 1.65296 1.74195 5.12170 5.13849 5.23750 5.86267 5.88284 5.89976 7.49969 8.66902 22.23724 22.28089 22.36691 22.50196 22.52820 22.53993 22.54144 22.54635 22.59657 22.60244 22.66407 22.67568 22.74385 22.74808 31.34754 31.46470 41.45381 41.50856 41.55756 191.76755 217.54812 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 32 Cl S O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.067096 0.269524 -0.241058 -0.217199 -0.217123 -0.439749 0.022069 -0.282605 0.493115 -0.224091 -0.181191 -0.202577 -0.430713 -0.330327 -0.101043 -0.199268 0.379255 -0.371485 -0.343306 0.254879 -0.668971 0.264326 0.263320 0.237093 0.313061 0.262917 0.251604 0.325544 0.287480 0.289124 0.302196 0.302296 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 20 21 Cl S O O O N N C C C C C C C C C C C C C C -0.067096 0.269524 -0.241058 -0.217199 -0.217123 -0.114205 0.022069 -0.282605 0.493115 -0.224091 0.083134 0.060743 -0.193620 -0.017266 0.161874 0.052335 0.379255 -0.084005 -0.054182 0.254879 -0.064479 0.00000 2.41487634e+00 -1.04916483e+00 -7.10048218e-01 3.58853370e+02 -2.74418204e+00 1.90524576e+02 5.61286023e+00 2.06541242e+00 1.46064326e+02 0.0008 0.0009 0.0022 0.5986 4.5660 6.9961 12.6298 19.6617 27.4165 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3644 19.6326 27.3976 48.2320 73.0942 74.1092 78.5313 87.1163 98.0086 144.8842 163.3489 194.9516 249.3920 264.4283 277.6248 304.8672 331.8923 369.3415 392.4987 409.8251 411.9573 424.4085 470.1399 496.7252 508.9923 524.2648 540.0073 572.1435 621.9531 626.2866 662.5256 684.9913 686.9321 692.1256 722.7689 723.7840 738.5918 787.7883 836.5178 839.4020 843.7936 850.8434 867.2696 906.9586 941.6655 958.2636 983.5850 991.5639 994.1158 996.1861 998.5319 1060.5891 1083.1736 1095.9730 1111.2629 1118.2215 1152.7279 1179.6813 1189.2371 1210.4810 1223.5774 1258.3870 1270.0717 1289.8220 1298.7363 1351.6008 1367.1685 1391.3350 1403.5837 1416.8436 1419.8545 1458.9478 1481.8789 1522.5721 1584.0267 1589.8870 1592.0159 1603.4940 1614.2399 3070.7758 3127.5085 3147.2110 3152.8100 3157.1423 3159.8147 3164.9493 3182.6905 3185.3602 3194.3527 3451.0982 7.1833 10.9941 6.1000 4.9817 7.0755 6.2889 7.8565 3.2402 12.5004 9.3916 6.9523 8.3122 7.8948 7.5771 8.3480 6.7910 8.0847 7.3109 8.0817 2.9394 2.9777 8.1553 3.3562 7.3615 5.9400 4.3312 4.8239 2.9968 7.1838 7.1773 5.0919 6.5123 8.6923 6.6640 3.1464 4.5150 1.2298 9.3710 1.3624 1.3150 5.5213 1.5221 1.4127 1.7270 6.5327 1.3621 1.3313 1.3584 1.4803 3.1590 3.6106 3.5924 3.0093 2.9285 1.2916 1.3666 1.1109 1.4035 1.1231 3.9846 4.8096 1.2104 1.9085 1.2594 1.3889 6.5395 4.9925 8.2613 3.9328 4.7209 1.0989 2.1727 2.3981 2.5374 8.0213 5.0774 5.7019 4.9593 6.7298 1.0565 1.0900 1.0904 1.1093 1.0914 1.0889 1.0956 1.0952 1.0959 1.0954 1.0765 0.0006 0.0025 0.0027 0.0068 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