Gaussian 09 GINC-KIMIK2024 CBGUSER 000257549 EM64L-G09RevD.01 23-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 321.71569999999986 0 1 AuxInfo=1/0/N:20,19,17,14,15,16,11,12,18,9,13,10,1,8,6,7,4,5,3,2/E:(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:28ClSSO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s3;s9;s9;s8s10;s10;s11;s12;s13;s1s15s16;s14;s17s19;s11;s12;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18174.inp" -scrdir="/scratch/" chk=000257549.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 000257549 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 35 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 6 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 19 19 20 18 3 4 5 9 10 8 8 13 11 12 13 14 15 21 16 22 17 19 23 18 24 18 25 20 26 20 27 28 1.7223 2.1295 1.4342 1.4359 1.7151 1.7611 1.2177 1.2235 1.4759 1.4 1.4039 1.4021 1.3947 1.3986 1.1022 1.3944 1.0979 1.4048 1.3998 1.0939 1.3957 1.091 1.4 1.0904 1.3957 1.0957 1.4006 1.0921 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 6 6 7 2 2 11 3 3 13 9 9 15 9 9 16 8 8 10 10 10 19 11 11 18 12 12 18 13 13 20 1 1 15 14 14 20 17 17 19 2 2 2 2 2 2 3 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 4 5 9 5 9 9 10 7 13 13 11 12 12 13 14 14 15 21 21 16 22 22 10 17 17 19 23 23 18 24 24 18 25 25 20 26 26 15 16 16 20 27 27 19 28 28 107.7723 103.1516 100.9444 119.9542 113.494 109.23 104.9197 124.6619 118.061 117.2702 120.7095 119.0002 120.2869 121.0704 118.4627 120.3625 120.1318 120.4928 119.3752 120.2331 120.1995 119.5651 120.55 119.1702 120.2797 119.2976 120.4273 120.2726 118.6175 120.4836 120.8983 118.5242 120.8035 120.6723 119.2503 119.6492 121.1005 119.0182 118.7772 122.2043 120.5245 119.6284 119.8464 120.2834 119.7391 119.9772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 9 3 3 4 4 5 5 2 2 6 6 7 7 2 2 12 12 2 2 11 11 3 3 14 14 3 3 13 13 9 9 21 21 9 9 22 22 8 8 10 10 10 10 23 23 11 11 24 24 12 12 25 25 13 13 26 26 14 14 27 27 2 2 2 2 2 2 2 2 2 3 3 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 3 3 3 9 9 9 9 9 9 10 10 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 10 10 10 11 12 11 12 11 12 13 14 10 17 10 17 15 21 15 21 16 22 16 22 8 17 8 17 19 23 19 23 18 24 18 24 18 25 18 25 20 26 20 26 20 27 20 27 1 16 1 16 1 15 1 15 19 28 19 28 17 28 17 28 -24.6902 103.1417 -143.9236 92.744 -87.9211 -22.2832 157.0517 -159.0225 20.3124 72.9512 -110.7517 168.751 -11.3719 -10.3421 169.535 179.7371 -0.4069 0.4108 -179.7333 -179.7997 -0.3683 -0.4619 178.9695 -3.3363 176.7879 -179.5635 0.5608 -176.7004 3.8723 -0.3762 -179.8035 -0.0325 179.6985 -179.89 -0.1591 0.1319 -179.921 -179.3032 0.6439 179.7131 -0.2693 -0.4095 179.6082 0.0484 -179.6596 179.4767 -0.2313 179.8574 -0.3044 0.1276 179.9658 -179.9069 0.2545 0.146 -179.6926 0.0825 179.8774 -179.9354 -0.1405 0.0979 -179.6965 179.8052 0.0109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 11026 NPrTT= 55056 LenC2= 9263 LenP2D= 28692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.65D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00513 0.01545 0.01669 0.01826 0.02001 0.02043 0.02075 0.02081 0.02088 0.02097 0.02105 0.02111 0.02115 0.02120 0.02123 0.02126 0.02135 0.02142 0.02155 0.02430 0.05843 0.06582 0.09710 0.11752 0.14052 0.14486 0.15897 0.15987 0.16001 0.16002 0.16004 0.16040 0.16116 0.16405 0.17575 0.19965 0.22004 0.22024 0.22612 0.23115 0.23405 0.24552 0.24777 0.24948 0.25011 0.25246 0.27782 0.28487 0.31054 0.32742 0.33435 0.33925 0.34024 0.34363 0.34570 0.34687 0.34694 0.34766 0.35331 0.38873 0.41421 0.41977 0.42301 0.44507 0.45153 0.45683 0.45740 0.46165 0.46210 0.46506 0.47038 0.56663 0.62983 0.71496 0.93330 1.01038 1.02754 RFO step: Lambda=-5.49989064D-08. 1 2 0.00112959 0.00000039 0.00000022 0.00000002 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 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 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 3.43071 4.83810 3.08314 3.08469 3.56657 3.40964 2.44403 2.43496 2.80190 2.65386 2.65696 2.70210 2.69191 2.66917 2.06451 2.66870 2.06784 2.66737 2.66284 2.06729 2.66549 2.06576 2.66552 2.06592 2.66247 2.06582 2.67339 2.06835 2.06832 1.84706 1.85999 1.87115 2.09920 1.91448 1.86051 1.64558 2.15912 2.04786 2.07620 2.08152 2.03534 2.16604 2.19640 2.03958 2.04550 2.05318 2.11835 2.11164 2.05694 2.10841 2.11752 2.14184 2.02011 2.12102 2.12197 2.05728 2.10391 2.07855 2.09890 2.10570 2.07437 2.10303 2.10577 2.09219 2.07023 2.12076 2.07358 2.07237 2.13723 2.09320 2.08949 2.10046 2.09236 2.08928 2.10154 -0.30818 1.94556 -2.35074 1.45338 -1.71292 -0.54440 2.57248 -2.84328 0.27360 1.47183 -1.73466 2.65188 -0.46754 -0.48994 2.67383 3.10402 -0.04024 -0.01089 3.12804 -3.10809 0.00685 0.00747 3.12241 -0.05070 3.06747 -3.12719 -0.00902 -3.08360 0.06489 -0.00115 -3.13585 0.01048 -3.14043 -3.12846 0.00382 -0.00370 3.13401 -3.11850 0.01922 3.13742 -0.00782 0.01770 -3.12754 0.00261 -3.12991 3.13712 0.00460 3.13681 -0.00755 0.00458 -3.13979 -3.14032 0.00404 0.00515 -3.13367 -0.01596 3.12139 3.12939 -0.01644 0.00600 -3.13133 3.13846 0.00113 -0.00002 0.00005 -0.00005 -0.00007 0.00006 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00009 -0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00010 -0.00007 -0.00003 -0.00006 0.00021 -0.00006 -0.00007 0.00004 0.00002 -0.00004 0.00004 0.00008 0.00004 0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00002 0.00010 -0.00005 -0.00015 0.00025 -0.00017 0.00032 0.00003 0.00005 -0.00008 0.00023 -0.00019 -0.00003 0.00013 -0.00007 -0.00006 0.00002 0.00007 -0.00009 0.00000 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00006 -0.00007 0.00001 0.00002 -0.00003 0.00001 0.00004 -0.00005 0.00001 0.00005 -0.00002 -0.00003 0.00002 0.00003 -0.00005 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00031 0.00020 0.00003 -0.00061 -0.00058 -0.00073 -0.00071 -0.00059 -0.00057 -0.00028 -0.00008 0.00016 0.00016 0.00015 0.00015 0.00006 -0.00004 0.00003 -0.00006 -0.00006 -0.00001 -0.00003 0.00002 0.00025 0.00026 0.00005 0.00006 -0.00014 -0.00015 0.00004 0.00004 -0.00002 -0.00001 0.00008 0.00009 0.00001 0.00007 -0.00004 0.00001 -0.00010 -0.00004 -0.00011 -0.00005 -0.00010 -0.00006 -0.00010 -0.00006 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00005 -0.00005 0.00005 -0.00002 -0.00001 -0.00009 0.00005 0.00013 0.00001 0.00009 0.00000 0.00021 -0.00002 -0.00002 0.00017 -0.00005 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00003 -0.00001 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00011 0.00004 0.00001 0.00002 0.00005 -0.00006 0.00005 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00044 -0.00038 -0.00040 -0.00045 -0.00044 -0.00041 -0.00040 -0.00048 -0.00047 0.00013 0.00005 0.00021 0.00026 0.00018 0.00023 -0.00010 0.00003 -0.00011 0.00001 0.00008 0.00000 0.00010 0.00002 -0.00008 -0.00013 0.00000 -0.00005 0.00009 0.00008 0.00002 0.00001 0.00006 0.00008 -0.00007 -0.00005 -0.00002 -0.00009 0.00006 -0.00002 0.00005 -0.00003 0.00010 0.00002 -0.00003 0.00003 -0.00003 0.00004 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00006 0.00004 -0.00011 -0.00003 -0.00003 0.00005 0.00008 0.00000 0.00002 -0.00006 -0.00010 0.00014 -0.00004 -0.00008 0.00038 -0.00011 -0.00009 0.00007 0.00001 -0.00004 0.00003 0.00005 0.00006 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00011 -0.00016 -0.00011 0.00025 -0.00015 0.00037 -0.00003 0.00011 -0.00008 0.00020 -0.00020 0.00000 0.00013 -0.00006 -0.00006 0.00000 0.00009 -0.00009 -0.00002 -0.00003 0.00004 -0.00003 0.00003 0.00000 0.00005 -0.00005 0.00000 0.00003 -0.00004 0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00001 -0.00003 0.00003 0.00002 -0.00005 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00013 -0.00018 -0.00037 -0.00106 -0.00102 -0.00115 -0.00110 -0.00108 -0.00103 -0.00015 -0.00003 0.00037 0.00041 0.00034 0.00038 -0.00004 0.00000 -0.00008 -0.00005 0.00002 0.00000 0.00006 0.00004 0.00017 0.00013 0.00005 0.00001 -0.00006 -0.00006 0.00006 0.00005 0.00004 0.00007 0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00005 -0.00007 -0.00001 -0.00003 -0.00013 -0.00003 -0.00013 -0.00002 -0.00001 0.00001 -0.00004 -0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00006 -0.00006 -0.00004 -0.00004 0.00013 0.00013 0.00003 0.00002 3.43061 4.83824 3.08310 3.08461 3.56695 3.40953 2.44394 2.43502 2.80191 2.65382 2.65699 2.70215 2.69197 2.66920 2.06452 2.66869 2.06784 2.66737 2.66282 2.06730 2.66550 2.06577 2.66554 2.06592 2.66247 2.06582 2.67340 2.06835 2.06832 1.84710 1.86010 1.87099 2.09909 1.91474 1.86037 1.64595 2.15909 2.04797 2.07613 2.08171 2.03514 2.16604 2.19653 2.03951 2.04544 2.05318 2.11844 2.11156 2.05692 2.10839 2.11756 2.14181 2.02014 2.12102 2.12202 2.05723 2.10391 2.07857 2.09886 2.10572 2.07441 2.10300 2.10576 2.09223 2.07022 2.12073 2.07361 2.07239 2.13718 2.09319 2.08950 2.10046 2.09234 2.08930 2.10153 -0.30831 1.94539 -2.35111 1.45232 -1.71394 -0.54554 2.57138 -2.84436 0.27257 1.47168 -1.73469 2.65225 -0.46713 -0.48960 2.67420 3.10398 -0.04024 -0.01097 3.12799 -3.10807 0.00685 0.00753 3.12246 -0.05052 3.06760 -3.12714 -0.00901 -3.08366 0.06483 -0.00109 -3.13579 0.01052 -3.14036 -3.12845 0.00385 -0.00371 3.13399 -3.11849 0.01921 3.13737 -0.00789 0.01769 -3.12756 0.00248 -3.12994 3.13700 0.00458 3.13680 -0.00754 0.00454 -3.13980 -3.14032 0.00401 0.00517 -3.13368 -0.01602 3.12134 3.12934 -0.01648 0.00612 -3.13120 3.13849 0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000016 0.004105 0.001130 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.582119e-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 1 2 2 2 2 3 6 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 19 19 20 18 3 4 5 9 10 8 8 13 11 12 13 14 15 21 16 22 17 19 23 18 24 18 25 20 26 20 27 28 1.8155 2.5602 1.6315 1.6323 1.8873 1.8043 1.2933 1.2885 1.4827 1.4044 1.406 1.4299 1.4245 1.4125 1.0925 1.4122 1.0943 1.4115 1.4091 1.094 1.4105 1.0932 1.4105 1.0932 1.4089 1.0932 1.4147 1.0945 1.0945 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 6 6 7 2 2 11 3 3 13 9 9 15 9 9 16 8 8 10 10 10 19 11 11 18 12 12 18 13 13 20 1 1 15 14 14 20 17 17 19 2 2 2 2 2 2 3 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 4 5 9 5 9 9 10 7 13 13 11 12 12 13 14 14 15 21 21 16 22 22 10 17 17 19 23 23 18 24 24 18 25 25 20 26 26 15 16 16 20 27 27 19 28 28 105.8286 106.5696 107.2088 120.2751 109.6918 106.5996 94.2849 123.7086 117.3337 118.9577 119.2621 116.6164 124.105 125.8444 116.8591 117.1984 117.6387 121.3728 120.9883 117.854 120.8031 121.3248 122.7186 115.7435 121.5254 121.5802 117.8732 120.5454 119.092 120.2579 120.6479 118.8527 120.495 120.6519 119.8739 118.6152 121.5106 118.8073 118.7382 122.4543 119.9314 119.7189 120.3477 119.8836 119.7068 120.4092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 9 3 3 4 4 5 5 2 2 6 6 7 7 2 2 12 12 2 2 11 11 3 3 14 14 3 3 13 13 9 9 21 21 9 9 22 22 8 8 10 10 10 10 23 23 11 11 24 24 12 12 25 25 13 13 26 26 14 14 27 2 2 2 2 2 2 2 2 2 3 3 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 3 3 3 9 9 9 9 9 9 10 10 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 10 10 10 11 12 11 12 11 12 13 14 10 17 10 17 15 21 15 21 16 22 16 22 8 17 8 17 19 23 19 23 18 24 18 24 18 25 18 25 20 26 20 26 20 27 20 27 1 16 1 16 1 15 1 15 19 28 19 28 17 28 17 -17.6572 111.4725 -134.6877 83.2725 -98.1433 -31.1917 147.3925 -162.908 15.6762 84.3298 -99.3888 151.9416 -26.7883 -28.0712 153.1989 177.8473 -2.3053 -0.624 179.2234 -178.0804 0.3927 0.4278 178.901 -2.9046 175.7532 -179.1748 -0.517 -176.6773 3.7179 -0.066 -179.6707 0.6005 -179.9333 -179.2476 0.2186 -0.2121 179.5658 -178.6768 1.1011 179.7608 -0.4483 1.0144 -179.1947 0.1497 -179.3307 179.744 0.2637 179.7262 -0.4325 0.2621 -179.8965 -179.9272 0.2314 0.2953 -179.5461 -0.9146 178.8427 179.3006 -0.9421 0.3435 -179.412 179.8206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.71569999999986 AuxInfo=1/0/N:20,19,17,14,15,16,11,12,18,9,13,10,1,8,6,7,4,5,3,2/E:(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:28ClSSO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s3;s9;s9;s8s10;s10;s11;s12;s13;s1s15s16;s14;s17s19;s11;s12;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.207133 0.000000 6.937542 2.129483 0.000000 6.916837 1.434206 2.907937 0.000000 6.801835 1.435901 2.826295 2.485012 0.000000 8.149367 4.663138 4.270664 3.896236 5.993928 0.000000 6.428889 2.735983 2.566365 2.447903 4.134939 2.162026 0.000000 7.612125 3.552494 3.071404 2.961396 4.851833 1.217689 1.223498 0.000000 4.492192 1.715106 2.977096 2.638137 2.574034 5.118667 3.005198 4.160130 0.000000 8.434636 3.093123 1.761129 3.108435 3.794592 3.575281 2.759467 2.499512 4.338579 0.000000 3.986207 2.711839 3.754284 3.043000 3.842124 4.604943 2.724386 3.913171 1.400004 4.870364 0.000000 3.982461 2.692042 3.678681 3.875299 2.907329 6.434690 4.286435 5.443800 1.403871 5.281202 2.431731 0.000000 8.624266 3.664206 2.759733 3.180610 4.667575 2.313371 2.308633 1.475852 4.738670 1.402084 4.887842 5.904594 0.000000 9.628729 4.046063 2.718094 4.120044 4.336254 4.733472 4.150954 3.779726 5.452435 1.394710 6.152757 6.235723 2.426509 0.000000 2.691927 4.009134 4.895397 4.427968 4.976216 5.594599 3.883720 5.055621 2.425264 6.135073 1.398592 2.810116 6.137012 7.423365 0.000000 2.692183 3.993125 4.834351 5.037701 4.288226 7.183489 5.107418 6.320286 2.426255 6.464994 2.812083 1.394441 6.976220 7.489281 2.447651 0.000000 9.969817 4.914861 4.064172 4.230751 5.801119 2.747024 3.565864 2.484459 6.090996 2.434226 6.188295 7.278855 1.404771 2.815424 7.435365 8.367616 0.000000 1.722270 4.484899 5.321255 5.233626 5.128303 6.798497 4.916893 6.131251 2.769927 6.806045 2.402935 2.401888 7.050073 7.987959 1.395744 1.400028 8.410938 0.000000 10.842506 5.196078 4.022713 4.966818 5.529321 4.950291 4.950666 4.264283 6.652359 2.411548 7.220467 7.541238 2.788463 1.399847 8.519791 8.791545 2.425134 9.203031 0.000000 10.994967 5.556651 4.553298 5.013233 6.161482 4.137893 4.719173 3.762487 6.922785 2.793736 7.235851 7.992953 2.416084 2.431645 8.525237 9.177348 1.395715 9.388843 1.400604 0.000000 4.855812 2.883354 3.845801 2.695925 4.203734 3.689611 2.104558 3.159527 2.177353 4.579403 1.102199 3.433484 4.302504 5.920473 2.164076 3.914280 5.495136 3.402611 6.827910 6.649003 0.000000 4.850809 2.841615 3.713253 4.181030 2.518856 7.047717 4.895981 5.961835 2.174145 5.330147 3.426832 1.097920 6.171923 6.072875 3.907972 2.158866 7.510192 3.399833 7.420420 8.048520 4.340904 0.000000 9.720265 4.198793 2.854105 4.570086 4.159894 5.699443 4.826325 4.662649 5.583237 2.165003 6.480999 6.141926 3.420158 1.093918 7.705413 7.417092 3.909313 8.090579 2.167982 3.423104 6.422526 5.796789 0.000000 2.849035 4.878267 5.684275 5.070006 5.948990 5.630834 4.255750 5.319679 3.416903 6.763563 2.166696 3.901127 6.563684 8.107797 1.091032 3.435035 7.780214 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41.50754 41.51778 41.60666 191.66845 191.77408 217.74455 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 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0.60431 0.86434 0.65253 0.30598 0.87288 0.60790 1.13253 0.85904 0.95809 1.02080 1.14846 1.14437 1.12131 0.39065 0.37098 0.36926 1.13253 0.85903 0.95911 1.01351 1.23607 0.99234 1.18383 0.44320 0.27461 0.41611 1.13259 0.85893 0.98206 0.90809 1.31736 0.98276 1.05117 0.39289 0.20003 0.35186 1.13257 0.85889 0.97639 0.91920 0.95648 1.34770 1.06116 0.15185 0.42035 0.36478 1.15945 0.83054 0.89633 0.56930 0.98891 1.00407 0.99961 0.11380 0.11015 0.28650 1.17418 0.81390 0.74568 0.52750 0.86070 0.94617 0.88242 -0.05144 -0.01164 0.22011 1.17432 0.81392 0.74380 0.62734 0.87609 0.93318 0.81756 0.00398 0.10220 0.23857 1.17439 0.81398 0.75990 0.52984 0.93743 0.92290 0.75003 0.05004 0.02154 0.18102 1.17438 0.81403 0.75627 0.53517 0.88850 0.96606 0.76071 -0.04174 0.19634 0.16362 1.17433 0.81386 0.76651 0.34402 0.88576 0.85113 0.85539 -0.19692 -0.13068 0.17447 1.17439 0.81402 0.75970 0.52497 0.91630 0.94403 0.75720 -0.04901 0.17340 0.20830 1.17435 0.81406 0.75308 0.52284 0.89092 0.95201 0.79031 -0.03402 0.15597 0.19623 1.17435 0.81407 0.75369 0.51002 0.92511 0.91089 0.79636 0.11556 -0.02513 0.20690 1.17437 0.81403 0.75804 0.54524 0.90388 0.96747 0.75013 0.05866 0.15303 0.20866 1.17442 0.81394 0.76159 0.60578 0.82657 0.94774 0.81273 -0.01238 -0.00055 0.21250 1.17442 0.81411 0.76162 0.51970 0.92936 0.93749 0.74244 0.05225 0.06636 0.21587 1.17439 0.81413 0.75835 0.52297 0.94896 0.91329 0.75784 0.13540 -0.05969 0.22695 0.50008 0.19989 0.50642 0.20691 0.51043 0.21385 0.51088 0.21860 0.51128 0.21933 0.50594 0.20949 0.51504 0.23700 0.51500 0.23766 -1.9416 0.9931 1.9803 2.9458 -105.1922 -138.0834 -145.4320 -6.0489 -0.2564 6.6604 24.3770 -8.5142 -15.8628 -6.0489 -0.2564 6.6604 -277.9135 -65.4203 -0.1502 -48.3431 28.0664 -5.5693 -49.1794 -35.2295 10.4263 2.1444 -7587.1600 -1665.8466 -605.5092 454.8875 -54.8222 293.3845 150.1597 -105.7555 92.9016 -1488.8632 -1546.2514 -396.3375 73.7771 -25.2923 149.7083 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 0 321.71569999999986 AuxInfo=1/0/N:15,16,11,12,18,9,1,4,5,2;20,19,17,14,13,10,8,6,7,3/E:(1,2)(3,4)(8,9);(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1/rA:28ClS3S1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s2;;;s6s7;s2;s3;s9;s9;s8s10;s10;s11;s12;s13;s1s15s16;s14;s17s19;s11;s12;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.451687 0.000000 7.658196 2.560211 0.000000 7.172980 1.631528 3.390462 0.000000 7.061274 1.632349 3.406298 2.830510 0.000000 8.733814 5.338689 4.493817 4.697568 6.875800 0.000000 6.783261 3.334304 2.976674 3.111101 4.931606 2.276548 0.000000 8.061354 4.076508 3.295629 3.561305 5.593272 1.293325 1.288523 0.000000 4.565262 1.887348 3.602210 2.880824 2.826112 5.777644 3.522007 4.666718 0.000000 8.880471 3.240446 1.804305 3.190401 4.211309 3.650479 2.935293 2.556340 4.651305 0.000000 4.100505 2.850526 4.228150 3.224516 4.105404 5.172671 3.037021 4.273292 1.404363 5.020739 0.000000 4.097853 2.813652 4.376712 4.074237 3.023662 7.091594 4.816430 5.972769 1.406001 5.699412 2.482612 0.000000 8.996454 3.911808 2.884734 3.363444 5.178195 2.373208 2.389283 1.482700 5.055782 1.429892 5.037596 6.295620 0.000000 10.088547 4.019566 2.758108 3.922023 4.549195 4.775768 4.332698 3.824965 5.690152 1.424498 6.237505 6.616976 2.436347 0.000000 2.784474 4.157824 5.424755 4.597860 5.212567 6.124143 4.130957 5.393006 2.409909 6.351658 1.412464 2.849320 6.321057 7.602664 0.000000 2.783512 4.134426 5.540238 5.228620 4.416721 7.806384 5.566311 6.813623 2.413835 6.898290 2.854562 1.412217 7.358960 7.915545 2.472750 0.000000 10.245590 5.051489 4.182602 4.198960 6.207898 2.750036 3.583699 2.451282 6.307204 2.479435 6.232074 7.579535 1.411509 2.819781 7.514113 8.660145 0.000000 1.815454 4.636382 5.957443 5.413170 5.311799 7.364340 5.259140 6.543315 2.749809 7.149341 2.433514 2.430320 7.343428 8.317914 1.410519 1.410533 8.605823 0.000000 11.213844 5.127430 4.093451 4.649921 5.683269 4.979327 5.090633 4.297089 6.820742 2.473294 7.233004 7.842402 2.816907 1.409114 8.617321 9.132764 2.443889 9.447393 0.000000 11.284210 5.565233 4.660474 4.767665 6.421217 4.141445 4.789464 3.760594 7.086662 2.861021 7.229605 8.266901 2.441008 2.444649 8.577320 9.464732 1.408917 9.574969 1.414699 0.000000 4.970107 2.982749 4.136468 2.852870 4.472950 4.232189 2.267417 3.420707 2.182489 4.557514 1.092494 3.467389 4.304503 5.821815 2.185766 3.946906 5.399146 3.432869 6.669309 6.487397 0.000000 4.973827 2.909576 4.406771 4.347121 2.523881 7.699743 5.451313 6.504383 2.179440 5.792447 3.464742 1.094255 6.599984 6.513869 3.943108 2.190558 7.860258 3.434257 7.780762 8.380443 4.357687 0.000000 10.226762 4.089537 2.826339 4.327540 4.239891 5.740097 5.026784 4.711489 5.801749 2.164038 6.563256 6.528192 3.423142 1.093965 7.901269 7.872015 3.913698 8.449081 2.179272 3.440203 6.316149 6.250327 0.000000 2.916018 5.028403 6.146740 5.227623 6.203215 6.089298 4.374391 5.569514 3.409675 6.916075 2.178557 3.942381 6.676113 8.226900 1.093156 3.458876 7.786006 2.180956 9.148931 8.952384 2.525797 5.036236 8.632581 0.000000 2.914494 4.994232 6.328961 6.182924 4.997363 8.854094 6.609043 7.848282 3.414608 7.786105 3.947692 2.180930 8.343234 8.733028 3.458968 1.093236 9.658973 2.181079 9.992206 10.410022 5.040089 2.535959 8.587392 4.355106 0.000000 10.486085 5.767701 5.042962 4.763150 7.042734 2.403279 3.822651 2.606325 6.830897 3.455818 6.541743 8.167610 2.159958 3.912629 7.735876 9.146841 1.093187 8.933162 3.445184 2.188631 5.597587 8.560104 5.006443 7.858811 10.185315 0.000000 12.136386 5.894279 4.926597 5.460940 6.211531 6.045602 6.166223 5.391468 7.670413 3.458444 8.183354 8.610545 3.911374 2.170890 9.579035 9.944991 3.437923 10.350083 1.094524 2.182664 7.666012 8.442019 2.507712 10.153362 10.756397 4.356983 0.000000 12.251319 6.563360 5.754636 5.638177 7.382083 4.788033 5.719504 4.621598 8.087979 3.955483 8.177239 9.290716 3.431352 3.438910 9.514060 10.482936 2.170570 10.556223 2.183307 1.094507 7.381765 9.409029 4.349587 9.835345 11.440185 2.522791 2.521711 0.000000 0.5649940 0.1343847 0.1174411 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= 224 224 224 225 226 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 11026 NPrTT= 55056 LenC2= 9079 LenP2D= 27839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.40D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 226 226 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2071.55483781896 -2071.04167237075 0.513165448210 -2071.72603586777 -0.684363497023 -2072.13729222815 -0.411256360373 -2072.19292445162 -0.055632223479 -2072.23378453857 -0.040860086945 -2072.27543928999 -0.041654751425 -2072.27994076155 -0.004501471559 -2072.28103545403 -0.001094692477 -2072.28114239553 -0.000106941495 -2072.28116533599 -0.000022940460 -2072.28116697517 -0.000001639183 -2072.28107825119 0.000088723978 -2072.28107845968 -0.000000208486 -2072.28107742849 0.000001031184 -2072.28107864689 -0.000001218395 -2072.28107875011 -0.000000103228 -2072.28107875214 -0.000000002022 -2072.28107875247 -0.000000000337 -2072.28107875255 -0.000000000075 -2072.28107875250 0.000000000054 -2072.28107875256 -0.000000000060 -2072.28107875 22 2.068035491260e+03 -8.888937581482e+03 2.750170654886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390586. IVT= 194286 IEndB= 194286 NGot= 939524096 MDV= 521132151 LenX= 521132151 LenY= 521074110 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.63903566e-01 3.90712276e-01 7.79113521e-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 17 16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.038171711 -0.016647306 0.013920289 0.046906302 -0.038065881 0.092772151 -0.011540186 0.040588939 0.087988349 -0.104265887 -0.126788079 -0.128483965 0.038451120 0.194629869 -0.066079758 -0.038750099 -0.091837253 -0.000191057 0.077623450 -0.000717916 0.006931136 -0.046319172 0.054661206 0.001378810 0.057089262 -0.028799785 0.016660736 0.007003080 -0.007485857 -0.002802375 -0.010549250 -0.014955502 -0.006766639 -0.004456255 0.017984902 -0.000814639 -0.013306332 -0.000200225 -0.006992562 -0.007808251 0.012051450 0.001284381 -0.005054198 -0.003672020 -0.002844639 0.001680686 0.003150002 0.000364792 0.000867544 -0.014350879 -0.000802379 -0.016777743 0.009717034 -0.005606873 -0.006427246 0.010627457 0.001843853 -0.010048444 -0.003210356 -0.001868242 0.005599631 0.004828043 0.001434517 -0.000615141 -0.001782093 -0.000775799 0.001986617 -0.001221252 -0.000296634 0.000528951 -0.001271864 -0.000146736 0.001466235 0.000919316 0.000477732 0.001757403 0.000904054 0.000289986 -0.001086894 0.001579888 -0.000112223 -0.002126893 -0.000635892 -0.000762213 0.194629869 0.040635048 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2072.41349652191 -2072.41351420956 -0.000017687648 -2072.41350318658 0.000011022979 -2072.41351409658 -0.000010910004 -2072.41351465440 -0.000000557819 -2072.41351466995 -0.000000015547 -2072.41351469257 -0.000000022617 -2072.41351469291 -0.000000000339 -2072.41351469291 -0.000000000001 -2072.41351469300 -0.000000000091 -2072.41351469 10 2.065241269846e+03 -8.658609352445e+03 2.637308429983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390586. IVT= 194286 IEndB= 194286 NGot= 939524096 MDV= 521132151 LenX= 521132151 LenY= 521074110 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 V V -100.725554 -88.295583 -88.115226 -18.814646 -18.810957 -18.793947 -18.790598 -14.222404 -9.998935 -9.998548 -9.986061 -9.982441 -9.957174 -9.954153 -9.953632 -9.952986 -9.952910 -9.951947 -9.951200 -9.951015 -9.204533 -7.888234 -7.714745 -7.030419 -7.016625 -7.016005 -5.908727 -5.906472 -5.904114 -5.737654 -5.735459 -5.722853 -1.121934 -0.984018 -0.965894 -0.899372 -0.842493 -0.836507 -0.796533 -0.757563 -0.746957 -0.725453 -0.719512 -0.678335 -0.649624 -0.632691 -0.598744 -0.583327 -0.562789 -0.552170 -0.508886 -0.498907 -0.482184 -0.471171 -0.463482 -0.461745 -0.449696 -0.439190 -0.434281 -0.429007 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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 Cl S S O O O O N C C C C C C C C C C C C H H H H H H H H 0.019902 0.840317 0.142949 -0.515492 -0.510335 -0.177745 -0.189366 0.041320 -0.107581 -0.330969 -0.141057 -0.213341 0.462131 -0.223302 -0.215752 -0.181808 -0.333511 -0.142347 -0.213623 -0.192580 0.300026 0.286671 0.275721 0.270512 0.269391 0.284561 0.247968 0.247336 0.00000 -18.79395 -18.79060 -14.22240 -9.99894 -9.99855 -9.98606 -9.98244 -9.95717 -9.95415 -9.95363 -9.95299 -9.95291 -9.95195 -9.95120 -9.95102 -9.20453 -7.88823 -7.71474 -7.03042 -7.01663 -7.01601 -5.90873 -5.90647 -5.90411 -5.73765 -5.73546 -5.72285 -1.12193 -0.98402 -0.96589 -0.89937 -0.84249 -0.83651 -0.79653 -0.75756 -0.74696 -0.72545 -0.71951 -0.67833 -0.64962 -0.63269 -0.59874 -0.58333 -0.56279 -0.55217 -0.50889 -0.49891 -0.48218 -0.47117 -0.46348 -0.46174 -0.44970 -0.43919 -0.43428 -0.42901 -0.42475 -0.41949 -0.41086 -0.39336 -0.38150 -0.37080 -0.36793 -0.36093 -0.35471 -0.33946 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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 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 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 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 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 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 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 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 0.74384 1.22401 0.97472 1.01025 1.09121 0.92821 1.78656 1.79903 1.80176 0.22846 0.22742 0.22779 0.71864 0.87803 0.90632 0.64273 0.87600 0.95885 0.74109 1.22729 0.97846 1.00533 1.14993 0.63686 1.79699 1.79532 1.79803 0.20968 0.20857 0.21020 0.69359 0.68760 0.69689 0.49399 0.28472 0.53793 0.74115 1.22718 0.97990 1.00646 1.09309 0.91206 1.79017 1.81073 1.79112 0.21294 0.20924 0.21393 0.58203 0.85483 0.57499 0.38369 0.89560 0.60901 1.13290 0.85887 0.98550 1.01659 1.11267 1.11614 1.01370 0.43155 0.43708 0.38440 1.13289 0.85887 0.98520 1.01359 1.19766 0.87416 1.17433 0.47472 0.31186 0.47308 1.13277 0.85881 0.99221 0.93216 1.26531 0.98284 1.03422 0.39263 0.24637 0.36148 1.13275 0.85882 0.98778 0.94072 0.88598 1.34704 1.05792 0.16699 0.44410 0.37708 1.15965 0.83049 0.89213 0.65797 0.95827 0.98175 0.97031 0.09361 0.14203 0.30514 1.17447 0.81392 0.75169 0.60488 0.79708 0.91499 0.85424 -0.02036 -0.02924 0.24700 1.17443 0.81398 0.73954 0.68118 0.86235 0.90742 0.79900 0.08181 0.13627 0.21252 1.17440 0.81403 0.76174 0.53250 0.95386 0.91017 0.74550 0.09044 -0.01888 0.19441 1.17440 0.81407 0.75776 0.53815 0.88733 0.97061 0.75287 -0.06925 0.19258 0.19636 1.17441 0.81388 0.76941 0.37975 0.87392 0.83905 0.84474 -0.16802 -0.15261 0.12506 1.17446 0.81402 0.76374 0.52734 0.88928 0.94439 0.75508 -0.06145 0.17445 0.17361 1.17439 0.81409 0.75590 0.52864 0.88729 0.95472 0.77211 -0.06784 0.17255 0.21500 1.17439 0.81410 0.75584 0.52142 0.93392 0.90321 0.77670 0.12625 -0.04108 0.22015 1.17439 0.81403 0.75929 0.55769 0.87471 0.96990 0.76785 0.06784 0.14275 0.19455 1.17453 0.81399 0.75670 0.63149 0.80192 0.91610 0.80847 -0.02289 -0.02046 0.23606 1.17444 0.81413 0.76157 0.52804 0.90168 0.93422 0.76231 0.07684 0.06391 0.19634 1.17443 0.81413 0.76005 0.54111 0.91839 0.91195 0.76832 0.14738 -0.05472 0.21524 0.50268 0.19073 0.50462 0.19723 0.51041 0.21387 0.50877 0.21853 0.50908 0.21984 0.50623 0.20990 0.51299 0.23885 0.51298 0.23860 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 Cl S S O O O O N C C C C C C C C C C C C H H H H H H H H -0.023835 0.847532 0.111890 -0.489394 -0.496369 -0.198795 -0.199174 0.008647 -0.108674 -0.408521 -0.158176 -0.214874 0.500407 -0.154929 -0.206836 -0.184902 -0.323009 -0.095917 -0.213481 -0.196279 0.306588 0.298156 0.275718 0.272695 0.271077 0.283873 0.248162 0.248422 0.00000 -8.64385029e-01 4.43659902e-01 1.53522824e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1970 1.1277 0.3902 2.5002 -104.7064 -141.3884 -145.3324 -5.6274 4.4007 8.5971 25.7694 -10.9127 -14.8567 -5.6274 4.4007 8.5971 -283.0482 -82.7262 -38.8078 -48.8887 41.0193 -40.1793 -49.6314 -32.4713 -15.7301 -0.0091 -8326.0039 -2018.0777 -636.1152 530.2707 241.0508 296.3543 168.3013 60.4417 96.3774 -1670.1281 -1667.7599 -455.7677 63.9645 60.2960 153.9912 0 -2072.4135147 9.8E-9 2.157E-5 19.1588823,-8.1132955,-11.0455868,-4.183865,3.2717957,6.3917025 C01 [X(C12H8Cl1N1O4S2)] -0.864385 0.4436599 0.1535228 @ -0.000013083 0.000007405 -0.000001199 -0.000033181 0.000064608 -0.000097461 -0.000027753 0.000000896 0.000006832 0.000026636 0.000033539 0.000025015 -0.000013995 -0.000062964 0.000013644 0.000029553 0.000009664 -0.000004279 0.000031168 0.000001441 0.000004740 -0.000068537 -0.000027125 0.000025457 0.000039352 -0.000041224 0.000011559 0.000030875 -0.000011494 0.000033994 -0.000006438 0.000010289 0.000006574 0.000008916 0.000014622 -0.000000505 -0.000004209 0.000005446 -0.000010599 -0.000009618 0.000009092 -0.000009455 0.000007302 -0.000004034 0.000002453 -0.000008140 0.000002966 -0.000002187 0.000004101 -0.000013211 0.000002328 0.000024017 -0.000017475 0.000003564 -0.000004934 -0.000002374 0.000003681 -0.000011617 0.000014665 -0.000006062 0.000005804 -0.000003938 -0.000000299 -0.000001891 -0.000001434 -0.000004127 -0.000000149 0.000000854 -0.000002561 -0.000001659 -0.000000691 0.000001308 0.000001254 0.000000363 -0.000002400 -0.000003500 0.000008791 0.000003004 -0.000000220 0.000000813 -0.000002661 -0.000000053 0.000000512 -0.000000357 321.71569999999986 AuxInfo=1/0/N:15,16,11,12,18,9,1,4,5,2;20,19,17,14,13,10,8,6,7,3/E:(1,2)(3,4)(8,9);(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1/rA:28ClS3S1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s2;;;s6s7;s2;s3;s9;s9;s8s10;s10;s11;s12;s13;s1s15s16;s14;s17s19;s11;s12;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000257549 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H8ClNO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.71569999999986 0 1 AuxInfo=1/0/N:15,16,11,12,18,9,1,4,5,2;20,19,17,14,13,10,8,6,7,3/E:(1,2)(3,4)(8,9);(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1/rA:28ClS3S1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s2;;;s6s7;s2;s3;s9;s9;s8s10;s10;s11;s12;s13;s1s15s16;s14;s17s19;s11;s12;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19148.inp" -scrdir="/scratch/" chk=000257549-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 000257549 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 35 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000193 0.000047 0.095523 0.027290 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.102927e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1883.6461523995 240 548 240 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 28 28 28 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 0 321.71569999999986 AuxInfo=1/0/N:15,16,11,12,18,9,1,4,5,2;20,19,17,14,13,10,8,6,7,3/E:(1,2)(3,4)(8,9);(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1/rA:28ClS3S1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s2;;;s6s7;s2;s3;s9;s9;s8s10;s10;s11;s12;s13;s1s15s16;s14;s17s19;s11;s12;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.451687 0.000000 7.658195 2.560211 0.000000 7.172981 1.631529 3.390462 0.000000 7.061274 1.632350 3.406298 2.830511 0.000000 8.733814 5.338689 4.493817 4.697568 6.875800 0.000000 6.783261 3.334303 2.976673 3.111101 4.931606 2.276548 0.000000 8.061354 4.076508 3.295629 3.561306 5.593273 1.293324 1.288523 0.000000 4.565262 1.887348 3.602209 2.880824 2.826112 5.777643 3.522006 4.666718 0.000000 8.880471 3.240445 1.804305 3.190402 4.211309 3.650479 2.935293 2.556340 4.651305 0.000000 4.100505 2.850526 4.228150 3.224516 4.105405 5.172671 3.037020 4.273292 1.404363 5.020739 0.000000 4.097854 2.813651 4.376712 4.074237 3.023662 7.091594 4.816430 5.972769 1.406001 5.699411 2.482613 0.000000 8.996454 3.911808 2.884733 3.363444 5.178195 2.373208 2.389284 1.482701 5.055781 1.429892 5.037596 6.295620 0.000000 10.088547 4.019566 2.758108 3.922023 4.549195 4.775767 4.332697 3.824965 5.690151 1.424498 6.237505 6.616976 2.436346 0.000000 2.784474 4.157824 5.424755 4.597860 5.212568 6.124143 4.130957 5.393006 2.409909 6.351658 1.412464 2.849320 6.321057 7.602664 0.000000 2.783512 4.134425 5.540237 5.228620 4.416720 7.806384 5.566310 6.813622 2.413835 6.898289 2.854562 1.412217 7.358959 7.915544 2.472750 0.000000 10.245590 5.051489 4.182601 4.198960 6.207898 2.750035 3.583699 2.451282 6.307203 2.479436 6.232074 7.579535 1.411510 2.819781 7.514113 8.660144 0.000000 1.815453 4.636382 5.957442 5.413170 5.311799 7.364340 5.259140 6.543315 2.749809 7.149341 2.433515 2.430320 7.343428 8.317914 1.410519 1.410533 8.605823 0.000000 11.213844 5.127430 4.093451 4.649922 5.683269 4.979327 5.090633 4.297090 6.820742 2.473294 7.233005 7.842402 2.816907 1.409114 8.617321 9.132764 2.443889 9.447393 0.000000 11.284210 5.565233 4.660474 4.767665 6.421217 4.141445 4.789464 3.760595 7.086662 2.861022 7.229606 8.266901 2.441008 2.444649 8.577320 9.464732 1.408918 9.574970 1.414698 0.000000 4.970107 2.982750 4.136468 2.852871 4.472950 4.232188 2.267416 3.420707 2.182490 4.557514 1.092494 3.467390 4.304503 5.821815 2.185767 3.946907 5.399145 3.432870 6.669309 6.487397 0.000000 4.973827 2.909576 4.406771 4.347121 2.523881 7.699743 5.451312 6.504382 2.179440 5.792447 3.464743 1.094254 6.599984 6.513869 3.943108 2.190557 7.860258 3.434256 7.780763 8.380444 4.357687 0.000000 10.226762 4.089537 2.826339 4.327541 4.239891 5.740097 5.026784 4.711490 5.801749 2.164038 6.563257 6.528192 3.423141 1.093965 7.901270 7.872015 3.913699 8.449082 2.179272 3.440202 6.316149 6.250327 0.000000 2.916019 5.028402 6.146739 5.227623 6.203215 6.089298 4.374390 5.569513 3.409674 6.916075 2.178556 3.942380 6.676113 8.226899 1.093155 3.458876 7.786005 2.180956 9.148931 8.952383 2.525797 5.036235 8.632581 0.000000 2.914494 4.994232 6.328961 6.182924 4.997363 8.854094 6.609043 7.848282 3.414608 7.786105 3.947692 2.180930 8.343234 8.733028 3.458968 1.093236 9.658973 2.181078 9.992207 10.410022 5.040089 2.535959 8.587392 4.355105 0.000000 10.486086 5.767701 5.042962 4.763150 7.042735 2.403279 3.822651 2.606326 6.830897 3.455818 6.541743 8.167611 2.159959 3.912629 7.735876 9.146841 1.093187 8.933163 3.445184 2.188631 5.597587 8.560104 5.006443 7.858811 10.185315 0.000000 12.136386 5.894279 4.926597 5.460940 6.211531 6.045601 6.166222 5.391468 7.670413 3.458444 8.183354 8.610545 3.911373 2.170890 9.579035 9.944990 3.437923 10.350083 1.094523 2.182663 7.666011 8.442020 2.507712 10.153361 10.756397 4.356983 0.000000 12.251320 6.563360 5.754635 5.638177 7.382084 4.788033 5.719505 4.621599 8.087979 3.955483 8.177239 9.290716 3.431352 3.438910 9.514060 10.482935 2.170571 10.556223 2.183306 1.094507 7.381764 9.409029 4.349586 9.835345 11.440185 2.522791 2.521710 0.000000 C12H8ClNO4S2 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 0 321.71569999999986 AuxInfo=1/0/N:15,16,11,12,18,9,1,4,5,2;20,19,17,14,13,10,8,6,7,3/E:(1,2)(3,4)(8,9);(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1/rA:28ClS3S1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s2;;;s6s7;s2;s3;s9;s9;s8s10;s10;s11;s12;s13;s1s15s16;s14;s17s19;s11;s12;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5649941 0.1343847 0.1174411 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= 11026 NPrTT= 55056 LenC2= 9079 LenP2D= 27839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.40D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 226 226 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2071.63072984482 -2070.39596112490 1.234768719920 -2065.89769220316 4.498268921749 -2071.77312583188 -5.875433628727 -2071.61386380351 0.159262028375 -2072.29126540765 -0.677401604141 -2072.28285478959 0.008410618054 -2072.39880023972 -0.115945450122 -2072.40464928955 -0.005849049837 -2072.41197645900 -0.007327169450 -2072.41289452103 -0.000918062028 -2072.41299138247 -0.000096861436 -2072.41330230638 -0.000310923917 -2072.41331587422 -0.000013567832 -2072.41331959434 -0.000003720124 -2072.41350570317 -0.000186108829 -2072.41350519265 0.000000510517 -2072.41350427216 0.000000920489 -2072.41350597095 -0.000001698785 -2072.41350616730 -0.000000196354 -2072.41350618082 -0.000000013517 -2072.41350618490 -0.000000004083 -2072.41350618521 -0.000000000304 -2072.41350618521 -0.000000000003 -2072.41350618522 -0.000000000009 -2072.41350618525 -0.000000000026 -2072.41350619 26 2.065241479121e+03 -8.658609880468e+03 2.637308742763e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390974. IVT= 194674 IEndB= 194674 NGot= 939524096 MDV= 521131763 LenX= 521131763 LenY= 521073722 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= 28920 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425205000. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.51D-14 1.15D-09 XBig12= 1.65D+03 2.94D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.51D-14 1.15D-09 XBig12= 8.46D+02 9.00D+00. 84 vectors produced by pass 2 Test12= 1.51D-14 1.15D-09 XBig12= 5.22D+00 4.04D-01. 84 vectors produced by pass 3 Test12= 1.51D-14 1.15D-09 XBig12= 8.07D-03 8.81D-03. 81 vectors produced by pass 4 Test12= 1.51D-14 1.15D-09 XBig12= 2.66D-06 1.54D-04. 20 vectors produced by pass 5 Test12= 1.51D-14 1.15D-09 XBig12= 3.46D-10 1.88D-06. 4 vectors produced by pass 6 Test12= 1.51D-14 1.15D-09 XBig12= 8.24D-14 5.69D-08. 2 vectors produced by pass 7 Test12= 1.51D-14 1.15D-09 XBig12= 2.04D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 443 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.953 5.112 210.453 -8.984 -12.511 121.354 796.796 111.469 601.079 28.731 -26.197 391.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2134.200S 2018-02-23T01:46:44.000+01:00 -100.72553 -88.29559 -88.11524 -18.81465 -18.81096 -18.79395 -18.79060 -14.22240 -9.99893 -9.99855 -9.98607 -9.98243 -9.95716 -9.95416 -9.95362 -9.95298 -9.95291 -9.95195 -9.95119 -9.95101 -9.20451 -7.88824 -7.71475 -7.03040 -7.01660 -7.01598 -5.90873 -5.90648 -5.90412 -5.73766 -5.73547 -5.72286 -1.12194 -0.98402 -0.96590 -0.89937 -0.84248 -0.83651 -0.79652 -0.75756 -0.74696 -0.72545 -0.71951 -0.67834 -0.64962 -0.63269 -0.59874 -0.58333 -0.56278 -0.55217 -0.50888 -0.49890 -0.48218 -0.47117 -0.46348 -0.46174 -0.44969 -0.43919 -0.43428 -0.42901 -0.42475 -0.41949 -0.41086 -0.39336 -0.38149 -0.37080 -0.36792 -0.36093 -0.35471 -0.33946 -0.32046 -0.29408 -0.28998 -0.28374 -0.27947 -0.27552 -0.27187 -0.26875 -0.26400 -0.25848 -0.25392 -0.24819 -0.24552 -0.21929 -0.17701 -0.14552 -0.09585 -0.08013 -0.07752 -0.06642 -0.04811 -0.03417 -0.02123 -0.01697 0.00855 0.05720 0.05867 0.06418 0.09183 0.09875 0.10623 0.11573 0.12544 0.12868 0.13221 0.13853 0.15848 0.17489 0.17721 0.18771 0.20008 0.20958 0.21377 0.22302 0.23798 0.24518 0.24695 0.27379 0.29504 0.29824 0.30017 0.30325 0.30382 0.30644 0.31340 0.31706 0.32715 0.33235 0.34232 0.34354 0.34977 0.35579 0.35926 0.36799 0.37030 0.37195 0.37795 0.37891 0.38410 0.38916 0.40364 0.40715 0.41205 0.42936 0.45251 0.46194 0.46555 0.46919 0.47944 0.48898 0.51204 0.52180 0.52741 0.55807 0.56715 0.57214 0.57618 0.58433 0.59029 0.60018 0.61410 0.62954 0.63718 0.64441 0.66171 0.66386 0.67129 0.67725 0.68420 0.70291 0.71381 0.72707 0.73281 0.74035 0.75500 0.78719 0.79104 0.80546 0.81057 0.85725 0.85844 0.87551 0.88993 0.91227 0.92097 0.92991 0.93524 0.95547 0.96034 0.97876 0.99232 1.00217 1.03512 1.07731 1.09547 1.12330 1.15563 1.17834 1.22326 1.25165 1.29716 1.33622 1.36477 1.42558 1.43935 1.47891 1.55540 1.73128 5.03931 5.06352 5.08653 5.13820 5.15515 5.22377 5.85296 5.88543 5.88747 7.27798 7.42214 8.78199 22.22269 22.23850 22.47457 22.49738 22.52909 22.53090 22.58698 22.60839 22.62580 22.65265 22.72821 22.73564 31.33085 41.37552 41.41194 41.44271 41.53800 191.50502 191.66599 217.68172 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 Cl S S O O O O N C C C C C C C C C C C C H H H H H H H H -0.023825 0.847319 0.111900 -0.489340 -0.496389 -0.198789 -0.199210 0.008646 -0.108368 -0.408444 -0.158126 -0.214958 0.500377 -0.154993 -0.206873 -0.184899 -0.323098 -0.095901 -0.213487 -0.196190 0.306522 0.298132 0.275756 0.272701 0.271057 0.283925 0.248174 0.248382 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 Cl S S O O O O N C C C C C C C C C C C C -0.023825 0.847319 0.111900 -0.489340 -0.496389 -0.198789 -0.199210 0.008646 -0.108368 -0.408444 0.148396 0.083174 0.500377 0.120763 0.065828 0.086157 -0.039174 -0.095901 0.034688 0.052192 0.00000 9.16970007e-01 -2.93242628e-01 2.01777254e-01 3.89953197e+02 5.11207805e+00 2.10452928e+02 -8.98381727e+00 -1.25106715e+01 1.21353688e+02 -10.1790 -4.2623 -1.0182 -0.0028 -0.0027 0.0006 15.4017 21.8897 35.3356 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7715 21.6411 35.3174 47.7958 53.8239 92.3777 106.7901 115.4263 130.2604 155.5512 182.9938 204.2686 211.3529 244.2309 258.1511 274.0345 298.4011 347.7136 356.3330 371.6695 397.3638 408.8772 414.1773 440.8162 476.9374 486.2795 502.8695 539.4626 609.1650 633.6250 658.1111 691.6742 698.9308 702.2654 732.7027 781.3229 793.1544 798.6283 818.0322 829.8936 893.3224 922.5882 951.3261 968.8936 974.4987 976.4954 1004.0820 1023.1360 1033.8366 1039.9884 1067.3767 1102.1489 1109.2605 1134.9478 1175.0761 1180.5395 1212.9774 1255.7495 1285.9384 1364.6837 1376.4494 1379.8181 1381.6773 1424.3500 1436.7942 1447.6995 1560.9163 1562.3812 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