Gaussian 09 GINC-KIMIK2075 CBGUSER 000198970 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 365.12449999999984 0 1 AuxInfo=1/0/N:23,21,14,15,17,18,12,16,10,22,11,13,20,19,1,2,9,8,5,6,7,4,3/E:(3,4)(5,6)(15,16)(20,21)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.3,18.1,19.1,20.1,21.1/rA:40ClClSOO1O1O1O1NCC3CC3C3C3CC3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;;;s9;s10;s9;s3;s11;s11;s4s12;s13s14;s13s15;s5s9;s1s2s19;s3;s4s8;s22;s10;s10;s12;s12;s14;s15;s16;s16;s17;s18;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6861.inp" -scrdir="/scratch/" chk=000198970.chk nprocshared=4 mem=3GB #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 000198970 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 35 35 32 16 16 16 16 16 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 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 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 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 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 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 3 4 4 5 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 21 21 22 23 23 23 20 20 6 7 13 21 16 22 19 22 10 12 19 11 24 25 14 15 16 26 27 17 18 17 28 18 29 30 31 32 33 20 34 35 36 37 23 38 39 40 1.7682 1.7577 1.4524 1.4526 1.741 1.7552 1.4516 1.3829 1.2151 1.2105 1.4844 1.4862 1.4011 1.511 1.1187 1.1236 1.4041 1.4022 1.5355 1.113 1.1238 1.397 1.3967 1.397 1.0903 1.3973 1.0904 1.1051 1.1069 1.0969 1.0966 1.5364 1.1184 1.095 1.101 1.1012 1.484 1.1009 1.103 1.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 6 6 6 7 7 13 16 10 10 12 9 9 9 11 11 24 10 10 14 9 9 9 16 16 26 3 3 17 11 11 17 11 11 18 4 4 4 12 12 30 13 13 14 13 13 15 5 5 9 1 1 1 2 2 19 3 3 3 35 35 36 4 4 8 22 22 22 38 38 39 3 3 3 3 3 3 4 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 7 13 21 13 21 21 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 6 6 7 7 21 21 6 6 6 7 7 7 13 13 13 22 22 22 16 16 12 12 12 19 19 19 10 10 10 19 19 19 10 10 12 12 9 9 24 24 25 25 10 10 15 15 10 10 14 14 9 9 9 26 26 26 27 27 27 3 3 18 18 3 3 17 17 11 11 28 28 11 11 29 29 5 5 5 9 9 9 4 4 4 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 16 16 16 22 22 10 10 10 10 10 10 12 12 12 12 12 12 19 19 19 19 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 17 18 17 18 17 18 35 36 37 35 36 37 35 36 37 12 30 31 8 23 11 24 25 11 24 25 16 26 27 16 26 27 5 20 5 20 14 15 14 15 14 15 17 28 17 28 18 29 18 29 4 30 31 4 30 31 4 30 31 14 32 14 32 15 33 15 33 13 32 13 32 13 33 13 33 1 2 34 1 2 34 38 39 40 38 39 40 -152.9697 24.7452 -21.9082 155.8067 92.546 -89.7391 -113.0023 126.0348 7.7769 116.2621 -4.7008 -122.9588 1.6742 -119.2886 122.4534 92.8015 -32.2829 -149.0873 5.2556 -174.9592 -127.1051 -7.0323 107.0782 71.3563 -168.5709 -54.4604 -59.9429 62.7473 178.7072 102.7234 -134.5864 -18.6265 177.2051 -5.1652 15.7907 -166.5796 -142.5657 39.3692 96.3507 -81.7145 -17.8947 164.0401 -177.9638 1.1827 0.1298 179.2763 178.1081 -1.5395 0.0626 -179.585 -70.824 51.9479 176.9806 167.0912 -70.1368 54.8959 50.0465 172.8185 -62.1488 179.3496 0.0808 1.6359 -177.6329 -179.1556 -0.0862 -1.4425 177.6269 -0.9788 178.2929 179.8687 -0.8596 0.5932 -178.4806 -179.7586 1.1675 -101.7729 15.313 136.7866 80.6072 -162.3069 -40.8333 -130.3603 -8.4928 110.8177 49.4019 171.2694 -69.4201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 240 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 40 40 40 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= 17020 NPrTT= 83967 LenC2= 13917 LenP2D= 42175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.21D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00110 0.00221 0.00403 0.00550 0.00665 0.00912 0.01132 0.01150 0.01406 0.01626 0.01789 0.02074 0.02108 0.02109 0.02118 0.02129 0.02165 0.02441 0.02802 0.03039 0.03602 0.03828 0.04522 0.05025 0.05297 0.05676 0.06323 0.06580 0.06827 0.06855 0.07044 0.07382 0.07626 0.08791 0.08954 0.09579 0.09783 0.11148 0.11385 0.11776 0.12375 0.13168 0.13927 0.14226 0.14887 0.15662 0.15893 0.15940 0.15990 0.16009 0.16050 0.16062 0.16108 0.16507 0.17961 0.19722 0.21044 0.21659 0.22244 0.22730 0.23093 0.23243 0.23975 0.24244 0.24548 0.24850 0.24882 0.25311 0.25399 0.26589 0.27126 0.27897 0.28555 0.28907 0.29731 0.29985 0.30370 0.31363 0.31471 0.31899 0.32025 0.32256 0.32434 0.32844 0.33000 0.33215 0.33310 0.33539 0.33576 0.33603 0.33806 0.34029 0.34059 0.34145 0.34270 0.34781 0.34829 0.35301 0.38312 0.41604 0.42008 0.42801 0.44472 0.45800 0.45987 0.46172 0.47564 0.52447 0.53288 0.61745 0.94047 0.97533 0.99664 RFO step: Lambda=-2.74851940D-08. 1 2 3 0.00131054 0.00000118 0.00000000 0.00000108 0.00000002 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.57017 3.47506 3.09267 3.09349 3.58832 3.62148 2.80142 2.65551 2.38323 2.36899 2.78756 2.80150 2.63699 2.89224 2.08767 2.08807 2.68356 2.67812 2.90956 2.09535 2.08239 2.65441 2.64967 2.66609 2.07234 2.67201 2.07015 2.08712 2.08293 2.06992 2.07006 2.92565 2.07191 2.07584 2.07587 2.07681 2.85059 2.07852 2.08068 2.08936 2.14262 1.87110 1.86570 1.86843 1.86527 1.82780 2.03885 2.05445 2.17909 2.04900 2.00292 1.88295 1.91216 1.92374 1.92631 1.80491 2.06844 2.13033 2.08439 1.99356 1.90988 1.86128 1.88681 1.91330 1.89724 2.06121 2.06480 2.15515 2.10867 2.08957 2.08491 2.10577 2.09387 2.08341 1.93082 1.90444 1.83768 1.96884 1.90346 1.91400 2.05476 2.09977 2.12798 2.05721 2.10041 2.12503 2.15226 2.11540 2.01549 1.92823 1.89806 1.83841 1.93596 1.85467 2.00585 1.86867 1.86842 1.82726 1.97289 1.95785 1.95791 2.14616 1.92804 2.20892 1.91603 1.93657 1.90137 1.93274 1.89632 1.87977 -2.70042 0.37521 -0.37151 2.70413 1.60483 -1.60272 -0.92018 -3.04061 1.16122 3.04014 0.91971 -1.16164 1.06157 -1.05885 -3.14021 1.72633 -0.44953 -2.50281 0.06823 -3.06219 -1.43311 0.71862 2.67202 1.66867 -2.46279 -0.50939 -1.17349 0.94420 2.99338 2.00490 -2.16059 -0.11141 -3.13903 -0.00608 -0.03713 3.09582 2.86170 -0.28720 0.73196 -2.41695 -1.25088 1.88340 3.11715 -0.03443 -0.01733 3.11428 -3.12060 0.03849 0.01362 -3.11048 -1.05232 1.08641 -3.06561 3.10048 -1.04397 1.08719 1.03498 -3.10948 -0.97832 3.09782 -0.00480 0.02585 -3.07676 -3.10126 0.00568 -0.02944 3.07751 -0.00169 3.10025 -3.13332 -0.03138 0.00888 -3.09755 3.13308 0.02665 -1.68436 0.43955 2.54360 1.46567 -2.69360 -0.58955 -2.77889 -0.63682 1.42973 0.37437 2.51644 -1.70019 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00010 -0.00025 0.00009 0.00013 0.00010 0.00016 0.00020 0.00017 0.00012 0.00017 0.00013 -0.00021 -0.00020 -0.00005 -0.00003 0.00023 0.00025 0.00006 0.00009 -0.00004 -0.00006 -0.00003 -0.00004 0.00001 -0.00001 0.00016 0.00014 -0.00015 -0.00018 -0.00014 -0.00020 -0.00022 -0.00019 0.00316 0.00344 0.00352 0.00336 0.00364 0.00372 3.57027 3.47500 3.09284 3.09354 3.58830 3.62114 2.80142 2.65548 2.38322 2.36900 2.78752 2.80151 2.63702 2.89227 2.08770 2.08807 2.68365 2.67805 2.90958 2.09535 2.08239 2.65447 2.64960 2.66604 2.07233 2.67207 2.07015 2.08714 2.08292 2.06992 2.07006 2.92562 2.07192 2.07584 2.07588 2.07680 2.85056 2.07853 2.08063 2.08942 2.14261 1.87103 1.86566 1.86845 1.86531 1.82788 2.03881 2.05433 2.17922 2.04899 2.00292 1.88293 1.91219 1.92375 1.92634 1.80485 2.06843 2.13035 2.08439 1.99349 1.90986 1.86135 1.88680 1.91329 1.89728 2.06125 2.06474 2.15516 2.10864 2.08955 2.08495 2.10579 2.09382 2.08344 1.93084 1.90449 1.83767 1.96880 1.90345 1.91400 2.05477 2.09976 2.12797 2.05719 2.10040 2.12506 2.15224 2.11542 2.01550 1.92818 1.89809 1.83841 1.93599 1.85472 2.00579 1.86875 1.86849 1.82733 1.97279 1.95779 1.95787 2.14614 1.92813 2.20885 1.91606 1.93671 1.90119 1.93287 1.89610 1.87986 -2.70106 0.37442 -0.37219 2.70329 1.60423 -1.60348 -0.92070 -3.04109 1.16071 3.03964 0.91925 -1.16213 1.06100 -1.05939 -3.14078 1.72611 -0.44975 -2.50304 0.06826 -3.06196 -1.43242 0.71931 2.67264 1.66939 -2.46206 -0.50874 -1.17356 0.94407 2.99332 2.00480 -2.16076 -0.11150 -3.13909 -0.00609 -0.03717 3.09583 2.86125 -0.28764 0.73151 -2.41737 -1.25127 1.88303 3.11729 -0.03430 -0.01721 3.11438 -3.12072 0.03822 0.01352 -3.11073 -1.05223 1.08654 -3.06551 3.10064 -1.04377 1.08736 1.03510 -3.10931 -0.97818 3.09760 -0.00500 0.02581 -3.07679 -3.10104 0.00593 -0.02937 3.07760 -0.00173 3.10020 -3.13335 -0.03142 0.00889 -3.09756 3.13324 0.02679 -1.68451 0.43938 2.54345 1.46547 -2.69382 -0.58975 -2.77573 -0.63338 1.43325 0.37773 2.52008 -1.69647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.005924 0.001311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.112292e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 3 4 4 5 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 21 21 22 23 23 23 20 20 6 7 13 21 16 22 19 22 10 12 19 11 24 25 14 15 16 26 27 17 18 17 28 18 29 30 31 32 33 20 34 35 36 37 23 38 39 40 1.8893 1.8389 1.6366 1.637 1.8989 1.9164 1.4824 1.4052 1.2611 1.2536 1.4751 1.4825 1.3954 1.5305 1.1047 1.105 1.4201 1.4172 1.5397 1.1088 1.102 1.4047 1.4021 1.4108 1.0966 1.414 1.0955 1.1045 1.1022 1.0954 1.0954 1.5482 1.0964 1.0985 1.0985 1.099 1.5085 1.0999 1.101 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 6 6 6 7 7 13 16 10 10 12 9 9 9 11 11 24 10 10 14 9 9 9 16 16 26 3 3 17 11 11 17 11 11 18 4 4 4 12 12 30 13 13 14 13 13 15 5 5 9 1 1 1 2 2 19 3 3 3 35 35 36 4 4 8 22 22 22 38 38 39 3 3 3 3 3 3 4 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 7 13 21 13 21 21 22 12 19 19 11 24 25 24 25 25 14 15 15 16 26 27 26 27 27 17 18 18 17 28 28 18 29 29 12 30 31 30 31 31 14 32 32 15 33 33 9 20 20 2 19 34 19 34 34 35 36 37 36 37 37 8 23 23 38 39 40 39 40 40 122.7629 107.206 106.8966 107.053 106.8723 104.7254 116.8173 117.7113 124.8526 117.399 114.7586 107.885 109.5588 110.2219 110.3693 103.4137 118.5131 122.0591 119.4265 114.2226 109.4279 106.6433 108.1065 109.6239 108.7039 118.0984 118.3046 123.4809 120.8176 119.7236 119.4563 120.6518 119.97 119.3707 110.628 109.1164 105.2915 112.8063 109.0602 109.6639 117.729 120.3077 121.9241 117.8693 120.3445 121.7553 123.3153 121.2038 115.479 110.4795 108.7506 105.3332 110.9224 106.2649 114.9267 107.0667 107.0525 104.6942 113.0385 112.1766 112.1799 122.9659 110.4686 126.562 109.7807 110.9575 108.9403 110.738 108.6511 107.7029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 6 6 7 7 21 21 6 6 6 7 7 7 13 13 13 22 22 22 16 16 12 12 12 19 19 19 10 10 10 19 19 19 10 10 12 12 9 9 24 24 25 25 10 10 15 15 10 10 14 14 9 9 9 26 26 26 27 27 27 3 3 18 18 3 3 17 17 11 11 28 28 11 11 29 29 5 5 5 9 9 9 4 4 4 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 16 16 16 22 22 10 10 10 10 10 10 12 12 12 12 12 12 19 19 19 19 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 17 18 17 18 17 18 35 36 37 35 36 37 35 36 37 12 30 31 8 23 11 24 25 11 24 25 16 26 27 16 26 27 5 20 5 20 14 15 14 15 14 15 17 28 17 28 18 29 18 29 4 30 31 4 30 31 4 30 31 14 32 14 32 15 33 15 33 13 32 13 32 13 33 13 33 1 2 34 1 2 34 38 39 40 38 39 -154.7229 21.4979 -21.2858 154.935 91.9499 -91.8292 -52.7226 -174.214 66.5332 174.1872 52.6958 -66.5571 60.8235 -60.6679 -179.9208 98.9115 -25.7562 -143.4003 3.9091 -175.4506 -82.1109 41.1739 153.0954 95.6079 -141.1072 -29.1858 -67.2363 54.0988 171.508 114.8721 -123.7928 -6.3836 -179.853 -0.3481 -2.1276 177.3772 163.9634 -16.4555 41.9381 -138.4808 -71.67 107.9111 178.5996 -1.9725 -0.9928 178.4351 -178.7971 2.2055 0.7803 -178.2171 -60.2932 62.2467 -175.6467 177.6447 -59.8154 62.2912 59.3001 -178.16 -56.0534 177.4918 -0.2749 1.4814 -176.2853 -177.6893 0.3255 -1.6866 176.3282 -0.0968 177.6315 -179.5262 -1.7979 0.5088 -177.4763 179.5122 1.527 -96.5068 25.1846 145.7373 83.9769 -154.3317 -33.779 -159.2188 -36.4873 81.9175 21.45 144.1815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 365.12449999999984 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4.690005 5.104691 4.570023 5.393265 5.388210 4.555638 2.531683 1.530508 0.000000 4.752675 5.196419 7.410749 2.485254 2.783069 7.586467 8.139671 3.592804 1.482488 2.531315 3.320246 0.000000 7.146695 6.835688 1.898859 7.748311 6.825368 2.850006 2.847559 7.247580 5.144507 4.321793 2.792023 5.657811 0.000000 5.605295 6.306238 4.156876 6.031156 5.955273 5.216147 4.485552 5.065305 3.814646 2.536552 1.420077 4.485753 2.409908 0.000000 5.275633 4.820611 4.161214 5.753192 4.418703 4.497240 5.217080 5.667977 2.926429 2.579445 1.417201 3.554642 2.412232 2.450024 0.000000 5.221790 6.335491 8.404025 1.482447 3.831996 8.712425 8.899842 2.770663 2.537982 3.177855 4.210743 1.539675 6.644182 5.089464 4.797230 0.000000 6.794944 7.096721 2.844499 7.325270 6.973834 4.092906 3.100873 6.463971 4.981836 3.845970 2.461683 5.555463 1.404651 1.410835 2.839308 6.273937 0.000000 6.526804 5.807292 2.845443 7.096915 5.707123 3.108985 4.091209 6.951991 4.334415 3.875855 2.459877 4.827755 1.402144 2.835886 1.413969 6.036960 2.472259 0.000000 2.801175 2.794973 7.675615 3.563793 1.261149 7.935499 8.680397 4.092571 1.395437 2.544768 3.470251 2.459471 5.881375 4.815132 3.537903 3.545023 5.893776 4.898203 0.000000 1.889253 1.838925 7.623628 4.748872 2.451630 8.051060 8.674015 4.647117 2.490552 2.910446 3.660198 3.858564 5.876511 4.836030 3.790333 4.843802 5.849823 5.015088 1.548187 0.000000 9.113223 8.363788 1.916406 10.612680 9.181811 2.859037 2.858927 9.954703 7.826066 6.994592 5.535714 8.525043 3.021298 5.017756 5.019386 9.601191 3.796653 3.796435 8.267010 7.861710 0.000000 4.047307 6.174134 9.779125 1.405238 4.227681 10.348870 10.245130 1.253613 3.317413 3.671556 5.149764 3.358343 7.902982 5.905642 6.046792 2.460080 7.288950 7.406317 3.826562 4.613411 10.657613 0.000000 4.124701 6.393169 11.089519 2.394306 4.650631 11.647925 11.623054 2.469813 4.394733 4.884927 6.407957 4.549628 9.196098 7.214856 7.237153 3.774022 8.610404 8.631369 4.484782 5.082681 11.842359 1.508468 0.000000 4.143554 5.637807 6.667921 3.403778 4.377114 7.406991 7.071188 2.444785 2.096988 1.104746 2.175272 2.649427 4.810971 2.723359 3.388494 2.739756 4.099234 4.572899 3.333537 3.847092 7.590961 3.194011 4.563948 0.000000 2.764927 4.300976 6.673657 4.191626 3.941592 7.468506 7.312663 3.136970 2.118541 1.104959 2.177307 3.415708 4.800446 2.922453 3.224226 3.937942 4.229292 4.447371 2.701147 2.507410 7.178767 3.751276 4.742378 1.734288 0.000000 5.571809 5.763397 6.617399 3.427675 3.588276 6.710743 7.309263 4.318489 2.126207 2.763151 3.034787 1.108812 4.969483 4.091637 3.089655 2.158985 4.969962 4.174616 3.207295 4.482849 7.892930 4.282864 5.574439 2.863462 3.814941 0.000000 4.996111 5.004732 8.043960 2.728839 2.239133 8.039248 8.904087 4.328493 2.085152 3.423150 4.166179 1.101954 6.356284 5.433539 4.117634 2.173597 6.428796 5.352308 2.450431 3.989039 9.115541 3.808367 4.735632 3.687664 4.187366 1.796500 0.000000 5.611751 6.820264 5.015309 5.930976 6.393746 6.187684 5.072620 4.599356 4.146803 2.723129 2.182546 4.807781 3.407528 1.096637 3.443385 5.101000 2.171346 3.932395 5.214155 5.203770 5.808376 5.603606 6.902208 2.544507 2.921566 4.548077 5.837815 0.000000 5.019594 4.149955 5.017256 5.423218 3.553019 5.082608 6.187146 5.718036 2.568568 2.798887 2.181658 3.137850 3.407234 3.444393 1.095478 4.573958 3.934634 2.172278 2.878925 3.333849 5.807620 5.870122 6.949455 3.704230 3.445185 2.813881 3.433819 4.350586 0.000000 5.391565 6.818447 8.074491 2.118931 4.627068 8.554684 8.393063 2.348601 2.866761 2.960147 3.932636 2.215562 6.324439 4.536116 4.779460 1.104457 5.749769 5.945017 4.080373 5.163471 9.293979 2.538783 4.016187 2.184380 3.701551 2.532866 3.113184 4.366278 4.808038 0.000000 6.251103 7.160999 8.900956 2.067475 4.448268 9.070997 9.359973 3.695115 3.465749 4.178580 5.035479 2.166550 7.241685 5.876460 5.471088 1.102238 6.952518 6.609485 4.389051 5.792177 10.233310 3.261642 4.422630 3.729611 5.007921 2.492303 2.471153 5.928383 5.196409 1.803899 0.000000 7.618884 8.093349 2.943564 8.124814 8.020295 4.406086 2.630945 7.076928 5.959157 4.732215 3.464466 6.494732 2.173875 2.196504 3.933646 7.068801 1.095357 3.453562 6.914294 6.820210 3.811795 8.004768 9.338532 4.827116 5.035997 5.893861 7.416083 2.529635 5.028665 6.427843 7.722326 0.000000 7.194336 6.023159 2.946871 7.759946 6.009429 2.643139 4.408833 7.846136 4.991375 4.773997 3.461707 5.376729 2.172070 3.930285 2.197640 6.696033 3.454298 1.095428 5.379041 5.529992 3.812608 8.190697 9.371311 5.523047 5.354690 4.686719 5.720646 5.026526 2.528003 6.731792 7.173481 4.340059 0.000000 2.422162 2.390219 6.712479 5.316188 3.319646 7.263603 7.744718 4.888517 2.703406 2.605974 2.993736 4.148803 4.994590 4.033047 3.160073 5.179098 4.947937 4.263181 2.242721 1.096406 6.855055 5.113780 5.768320 3.633240 2.119536 4.553800 4.483135 4.462526 2.967778 5.312745 6.158896 5.890613 4.859614 0.000000 8.657284 7.603639 2.472841 10.398260 8.617200 2.988508 3.767667 9.873986 7.499797 6.815241 5.414329 8.264056 3.162510 5.164939 4.710479 9.456818 4.129076 3.536802 7.772027 7.302599 1.098487 10.480360 11.591802 7.544277 6.963524 7.698082 8.750575 6.046954 5.344740 9.264075 10.108341 4.401465 3.377829 6.331402 0.000000 8.803558 8.370593 2.472649 10.511270 9.278309 3.767527 2.987779 9.620937 7.788149 6.798438 5.410990 8.592951 3.160849 4.706941 5.162002 9.567234 3.535102 4.125186 8.264175 7.744246 1.098502 10.415054 11.575813 7.335789 6.857247 8.037859 9.268931 5.343931 6.041731 9.169084 10.274691 3.377211 4.398652 6.685265 1.832445 0.000000 10.207361 9.373155 2.439035 11.633804 10.196568 3.064275 3.064246 11.001639 8.867351 8.054052 6.574651 9.502642 3.946923 6.014721 6.017876 10.576938 4.723873 4.725227 9.316201 8.934662 1.098999 11.710907 12.916401 8.620858 8.266641 8.815552 10.076063 6.777278 6.778494 10.262593 11.161732 4.600663 4.604442 7.937317 1.823689 1.823738 0.000000 4.412227 7.015275 11.555515 3.313490 5.588853 12.239422 11.994046 2.654946 5.144092 5.378969 6.896068 5.424696 9.666726 7.542278 7.859340 4.580486 8.952866 9.226266 5.284596 5.660835 12.239863 2.146686 1.099903 4.966425 5.083629 6.398445 5.728917 7.088655 7.681829 4.603711 5.260773 9.592155 10.035514 6.250986 12.039650 11.881100 13.318161 0.000000 5.062127 7.050364 11.814624 2.518637 5.011160 12.274311 12.356263 3.281404 5.014058 5.680424 7.172174 4.887099 9.935812 8.030590 7.911903 3.983258 9.406982 9.306768 5.082879 5.866443 12.661970 2.162384 1.101047 5.331605 5.674052 5.906899 4.907666 7.756792 7.542719 4.377218 4.377445 10.154045 9.989504 6.625674 12.400346 12.452047 13.723672 1.811005 0.000000 3.367334 5.512334 10.999340 2.829029 4.030911 11.514102 11.667213 3.035270 4.192716 4.816665 6.326966 4.577647 9.104338 7.255502 7.030833 4.159651 8.626652 8.439390 3.947986 4.388494 11.621940 2.140239 1.105644 4.745374 4.554539 5.659031 4.623423 7.053685 6.643927 4.541391 4.885519 9.422295 9.118512 5.192407 11.278701 11.378580 12.707619 1.791665 1.781884 0.000000 0.3189715 0.0928199 0.0820356 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= 271 271 271 271 273 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 83967 LenC2= 13598 LenP2D= 40871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.69D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 269 270 270 271 271 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2290.32023208918 -2290.01665859217 0.303573497006 -2290.75966532017 -0.743006728001 -2290.54154767841 0.218117641760 -2290.94440191806 -0.402854239646 -2291.01413474339 -0.069732825334 -2291.01909159529 -0.004956851902 -2291.02160781821 -0.002516222915 -2291.02172193859 -0.000114120379 -2291.02173686708 -0.000014928493 -2291.02174020628 -0.000003339199 -2291.02203029955 -0.000290093267 -2291.02203336256 -0.000003063016 -2291.02203224880 0.000001113765 -2291.02203354889 -0.000001300092 -2291.02203357935 -0.000000030458 -2291.02203358118 -0.000000001834 -2291.02203358157 -0.000000000393 -2291.02203358158 -0.000000000003 -2291.02203358160 -0.000000000020 -2291.02203358 20 2.285390171781e+03 -1.047812549073e+04 3.365336764015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270918 IEndB= 270918 NGot= 402653184 MDV= 402482139 LenX= 402482139 LenY= 402398754 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. 1.57403405e+00 1.72407568e-01 6.48167572e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 17 16 8 8 8 8 8 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 1 1 1 1 1 1 0.018819207 -0.002705582 -0.044364876 -0.009756390 -0.040502947 0.021019551 0.074603185 -0.076238538 0.016798651 0.013063924 -0.002629137 0.015315128 0.038520770 -0.024619167 0.051941151 -0.074385931 0.091101350 0.145670640 -0.061283636 0.031143490 -0.173621098 -0.036549003 0.012070778 -0.050284834 0.006995082 0.008320017 -0.010691430 0.006560502 0.000975731 -0.008608970 0.009399323 0.000620148 -0.005596501 -0.004304415 -0.001398511 0.015069285 0.056635721 0.009307724 -0.000438665 -0.000568699 0.001431113 -0.002313557 0.000320400 0.002245941 0.004486161 0.001437886 0.010845190 0.005423810 -0.007761586 -0.004514671 -0.015741432 -0.006471281 0.000837943 0.015914088 -0.033818194 0.032663067 -0.030434940 -0.030450749 0.024260916 0.009332024 -0.010417625 -0.078702058 0.014318563 0.035724017 -0.004130891 0.033483248 0.015816442 -0.016325733 -0.001555126 0.001558604 -0.007594958 0.005222479 -0.006480856 0.003175478 0.008772487 0.002315636 -0.000583019 -0.002847894 -0.005435379 0.004135769 -0.011587299 0.002567345 -0.000322301 -0.002587815 0.001761441 0.000002938 0.002318196 -0.001382253 0.001008878 0.001034284 -0.007840715 0.001742002 0.000484455 -0.001478961 0.000042135 0.001244764 -0.001432322 0.000004285 -0.001094621 0.013199315 -0.001195656 0.002978683 0.007120300 0.004528031 -0.000329945 0.000314054 0.007621782 -0.005518779 -0.000424379 0.009200678 0.002170191 -0.001398637 0.000030260 -0.003000231 -0.003353625 0.002956210 -0.000795314 -0.001738522 0.001191313 -0.001584510 0.173621098 0.030994769 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2291.12813125010 -2291.12814380374 -0.000012553637 -2291.12814300504 0.000000798699 -2291.12814393495 -0.000000929911 -2291.12814392823 0.000000006724 -2291.12814395221 -0.000000023989 -2291.12814395365 -0.000000001435 -2291.12814395390 -0.000000000246 -2291.12814395392 -0.000000000027 -2291.12814395 9 2.282984073247e+03 -1.021930699171e+04 3.237513573341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270918 IEndB= 270918 NGot= 402653184 MDV= 402482139 LenX= 402482139 LenY= 402398754 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727389 -100.723872 -88.297992 -18.820960 -18.776899 -18.765467 -18.763792 -18.763727 -14.071378 -10.046907 -10.041328 -10.038849 -9.979342 -9.972617 -9.971719 -9.962958 -9.960574 -9.956098 -9.952680 -9.952621 -9.947683 -9.947424 -9.915679 -9.205821 -9.202540 -7.890157 -7.032069 -7.029185 -7.017974 -7.017395 -7.014629 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1.348746 1.380720 1.433933 1.447788 1.481741 1.517735 1.628337 1.673860 1.713501 5.052022 5.085995 5.108539 5.857735 5.877212 5.881674 5.885941 5.900741 5.910210 7.368593 8.631691 8.720170 22.274806 22.349474 22.373339 22.466640 22.492120 22.512743 22.523715 22.537994 22.581631 22.597044 22.601193 22.654205 22.686776 22.748949 31.475789 41.412578 41.436046 41.484836 41.513361 41.531638 191.613203 217.507018 217.602832 137.017039 137.016949 121.098086 29.115834 29.117009 29.117129 29.119509 29.119532 22.046776 15.958471 15.958056 15.957656 15.958492 15.956163 15.953200 15.957301 15.955174 15.954203 15.954079 15.954784 15.954563 15.954458 15.954784 21.398630 21.398379 18.405754 20.479367 20.478415 20.497736 20.498478 20.497604 20.499118 17.468300 17.474002 17.475643 2.476593 2.429498 2.578253 2.808509 2.061782 2.837812 2.371115 1.549689 3.149954 1.732929 1.707348 1.649647 1.766421 1.608285 1.719352 1.947552 2.112152 1.928488 1.465861 1.790567 1.807187 1.358730 1.452191 1.353597 1.307364 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80.071931 105.858246 105.854681 105.846911 105.847178 105.844250 495.379847 561.723917 561.826659 2.282984073247D+03 PT22164.400S Fri Nov 3 02:23:04 2017 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 33 34 35 36 37 38 39 40 Cl Cl S O O O O O 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 H H H H H H 0.107278 0.120101 1.145741 -0.230569 -0.188688 -0.579657 -0.581683 -0.230470 -0.149118 -0.562276 0.515611 -0.394341 -0.245184 -0.440008 -0.367472 -0.306575 -0.210451 -0.217415 0.346194 -0.834602 -0.866774 0.315898 -0.769671 0.240046 0.301904 0.222945 0.281358 0.265817 0.264216 0.232015 0.237059 0.286301 0.283317 0.360131 0.278816 0.300987 0.301684 0.243348 0.262449 0.261737 0.00000 -18.76547 -18.76379 -18.76373 -14.07138 -10.04691 -10.04133 -10.03885 -9.97934 -9.97262 -9.97172 -9.96296 -9.96057 -9.95610 -9.95268 -9.95262 -9.94768 -9.94742 -9.91568 -9.20582 -9.20254 -7.89016 -7.03207 -7.02919 -7.01797 -7.01739 -7.01463 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-0.19788 0.03441 -0.00430 0.06227 -0.10177 0.05864 0.10879 0.06903 -0.00582 -0.14767 -0.03575 -0.08624 -0.07940 0.09653 -0.21560 -0.06828 0.06580 -0.00142 0.05714 -0.21201 -0.11399 0.19321 -0.17103 0.01318 -0.03594 -0.91268 0.29681 -0.29733 -0.56198 0.06981 0.64656 0.09289 -0.09408 -0.07400 -0.16511 0.07630 0.01175 -0.02061 -0.33335 -0.04571 -0.06068 -0.18704 0.17320 0.17600 0.19903 0.19172 0.58834 0.72797 -2.29484 0.44217 0.17364 -0.01515 0.12021 -0.01553 -0.18931 0.15569 0.07508 0.09581 -0.09536 -0.16107 0.09973 0.06880 -0.00794 -0.24177 -0.02038 -0.04688 -0.00021 -0.00448 -0.00128 -0.00036 0.03685 0.01527 -0.08161 -0.00264 -0.05725 -0.01509 -0.03947 0.01782 -0.03080 -0.11178 0.02639 -0.01754 0.00035 0.00234 0.00936 0.00200 -0.01016 0.00225 -0.13304 0.00228 0.00194 -0.00506 -0.00514 0.00096 -0.00109 0.00514 -0.01928 -0.00013 -0.00290 -0.00766 0.00308 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74386 1.22398 0.97467 1.01147 1.09119 0.91997 1.79312 1.80170 1.79177 0.22830 0.22756 0.22850 0.79835 0.90774 0.77985 0.75502 0.94745 0.74118 0.74386 1.22398 0.97480 1.01087 1.09526 0.91574 1.80309 1.79051 1.79316 0.22727 0.22835 0.22805 0.92807 0.76696 0.80181 0.94849 0.71178 0.73206 0.74102 1.22740 0.97744 1.00567 1.13241 0.60855 1.79774 1.79729 1.79673 0.20951 0.20943 0.20789 0.70556 0.70019 0.70924 0.51596 0.46072 0.27589 1.13243 0.85927 0.95385 0.89237 1.10709 1.17425 1.12971 0.31434 0.36908 0.30652 1.13255 0.85914 0.97743 0.86049 1.02477 1.31445 1.03129 0.32657 0.43491 0.25325 1.13287 0.85892 0.97811 1.02033 1.22319 1.22541 0.80969 0.50232 0.50868 0.28760 1.13287 0.85892 0.97798 1.02024 1.20437 1.08664 0.96738 0.49244 0.42691 0.38049 1.13252 0.85918 0.97214 0.86862 1.15112 1.10857 1.12179 0.32788 0.40930 0.31944 1.15921 0.83108 0.81828 0.71272 1.11303 0.94915 1.00770 0.35706 0.06749 0.13909 1.17424 0.81409 0.72354 0.73718 0.85896 0.98599 0.82175 0.07009 0.26431 0.09820 1.17443 0.81393 0.75781 0.40638 0.89850 0.76071 0.91206 -0.14445 0.17190 -0.20908 1.17429 0.81421 0.73332 0.63511 0.93097 0.79372 0.92436 0.13726 0.05991 0.14677 1.17446 0.81389 0.74572 0.60529 0.79204 0.83898 0.93752 -0.03529 0.22942 -0.00221 1.17438 0.81404 0.75059 0.56981 0.91356 0.77552 0.92534 0.05562 0.22698 0.16554 1.17437 0.81399 0.75011 0.56876 0.91647 0.77274 0.92618 0.05645 0.24441 0.14440 1.17441 0.81417 0.74636 0.62427 0.73252 0.88359 0.97284 0.06345 0.14031 0.15817 1.17439 0.81403 0.75435 0.55034 0.92656 0.76044 0.92454 0.02690 0.20871 0.10995 1.17439 0.81401 0.75379 0.55588 0.91898 0.75363 0.93886 0.01167 0.20402 0.14148 1.17451 0.81420 0.78712 0.19315 0.78997 0.86327 0.83614 0.12616 -0.01550 0.06764 1.17461 0.81382 0.71881 0.97171 0.88625 0.82126 0.79141 0.23144 0.15452 0.16660 1.17432 0.81425 0.73436 0.78764 0.94086 0.78439 0.95733 0.23189 0.11572 0.19846 1.17473 0.81402 0.81747 0.22036 0.88233 0.75094 0.77911 0.04270 0.12169 0.07320 1.17416 0.81434 0.72751 0.71607 0.86934 0.92309 0.95745 0.14783 0.20106 0.21490 0.50623 0.20913 0.50863 0.22118 0.50949 0.25710 0.50374 0.21675 0.51319 0.23445 0.51288 0.22276 0.50910 0.25945 0.51232 0.24592 0.50607 0.20148 0.50595 0.20194 0.50843 0.14671 0.50175 0.23074 0.50182 0.23152 0.50092 0.20255 0.50454 0.25103 0.50388 0.24460 0.49942 0.23616 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 33 34 35 36 37 38 39 40 Cl Cl S O O O O O 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 H H H H H H 0.034291 0.075893 0.921347 -0.238908 -0.214847 -0.547124 -0.548237 -0.270568 -0.154812 -0.548355 0.457804 -0.349937 -0.099824 -0.371377 -0.367882 -0.310092 -0.250206 -0.266713 0.363351 -0.730422 -0.739226 0.323463 -0.745762 0.284638 0.270185 0.233407 0.279510 0.252357 0.264364 0.231455 0.241763 0.292442 0.292109 0.344861 0.267505 0.266652 0.296530 0.244429 0.251518 0.264420 0.00000 7.08035973e-01 -4.77999379e-01 -1.09767679e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7996 -1.2150 -2.7900 3.5354 -178.4145 -161.9427 -168.2673 36.4351 0.8892 7.7451 -8.8729 7.5988 1.2742 36.4351 0.8892 7.7451 239.5862 161.5657 -66.6261 28.6675 -111.1380 -86.7843 -0.9633 49.8506 -10.7807 15.5223 -12460.3835 -2869.6266 -1481.4237 1578.3743 -133.9509 669.8966 327.7697 -134.9210 333.3018 -2688.7025 -2580.3651 -722.9146 213.9681 -69.5150 243.9013 0 -2291.128144 9.808E-9 1.263E-5 -6.5968153,5.6495061,0.9473092,27.0886133,0.6610677,5.758294 C01 [X(C14H17Cl2N1O5S1)] 0.708036 -0.4779994 -1.0976768 @ 0.000002323 -0.000005924 -0.000006633 0.000000213 -0.000003021 -0.000001566 0.000021739 0.000033613 -0.000002849 -0.000004318 0.000025401 0.000008149 -0.000003103 0.000004382 -0.000013511 -0.000001263 0.000011289 0.000002486 0.000003871 -0.000000043 0.000013778 0.000000195 -0.000005284 0.000020332 -0.000000646 -0.000020749 0.000003207 -0.000003719 0.000006644 -0.000004397 0.000006258 -0.000000654 0.000013895 -0.000004906 0.000015402 -0.000000379 -0.000011592 -0.000010161 0.000028454 -0.000042769 0.000023995 -0.000017713 0.000020587 0.000006535 -0.000007711 0.000016009 -0.000013681 -0.000002927 0.000032171 0.000002693 -0.000017142 -0.000033206 0.000015361 -0.000009909 0.000000914 -0.000029461 0.000024008 0.000002611 0.000016822 0.000009576 -0.000020119 -0.000040140 -0.000012681 -0.000000870 -0.000026946 -0.000022480 0.000009674 0.000024799 0.000003073 -0.000002052 0.000000291 -0.000001762 0.000004216 -0.000006139 0.000008117 -0.000000933 -0.000006232 -0.000005461 0.000002416 0.000003743 -0.000003428 0.000003850 -0.000008604 0.000001934 0.000003702 -0.000007105 -0.000003718 -0.000001078 0.000003975 -0.000001556 0.000001371 -0.000003816 0.000002114 -0.000006328 0.000000513 0.000003082 0.000004493 -0.000004009 0.000000572 0.000003152 0.000005766 -0.000003491 0.000001479 0.000005747 -0.000001110 0.000001910 0.000005284 0.000002410 0.000003004 0.000004896 0.000002289 0.000003936 -0.000002486 -0.000000212 -0.000003672 -0.000010515 0.000004048 -0.000009520 -0.000012179 -0.000010889 365.12449999999984 AuxInfo=1/0/N:23,21,14,15,17,18,12,16,10,22,11,13,20,19,1,2,9,8,5,6,7,4,3/E:(3,4)(5,6)(15,16)(20,21)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.3,18.1,19.1,20.1,21.1/rA:40ClClSOO1O1O1O1NCC3CC3C3C3CC3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;;;s9;s10;s9;s3;s11;s11;s4s12;s13s14;s13s15;s5s9;s1s2s19;s3;s4s8;s22;s10;s10;s12;s12;s14;s15;s16;s16;s17;s18;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000198970 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H17Cl2NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 365.12449999999984 0 1 AuxInfo=1/0/N:23,21,14,15,17,18,12,16,10,22,11,13,20,19,1,2,9,8,5,6,7,4,3/E:(3,4)(5,6)(15,16)(20,21)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.3,18.1,19.1,20.1,21.1/rA:40ClClSOO1O1O1O1NCC3CC3C3C3CC3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;;;s9;s10;s9;s3;s11;s11;s4s12;s13s14;s13s15;s5s9;s1s2s19;s3;s4s8;s22;s10;s10;s12;s12;s14;s15;s16;s16;s17;s18;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8562.inp" -scrdir="/scratch/" chk=000198970-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 000198970 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 35 35 32 16 16 16 16 16 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 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 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 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 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| 0.000225 0.000052 0.098397 0.026847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.557066e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2407.6812259942 288 656 288 99 99 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 40 40 40 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 0 0 0 0 0 0 0 0 365.12449999999984 AuxInfo=1/0/N:23,21,14,15,17,18,12,16,10,22,11,13,20,19,1,2,9,8,5,6,7,4,3/E:(3,4)(5,6)(15,16)(20,21)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.3,18.1,19.1,20.1,21.1/rA:40ClClSOO1O1O1O1NCC3CC3C3C3CC3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;;;s9;s10;s9;s3;s11;s11;s4s12;s13s14;s13s15;s5s9;s1s2s19;s3;s4s8;s22;s10;s10;s12;s12;s14;s15;s16;s16;s17;s18;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.062999 0.000000 8.947225 8.372461 0.000000 4.690699 6.168462 9.578547 0.000000 3.562465 2.988338 8.544401 3.678301 0.000000 9.592621 8.579766 1.636569 9.940961 8.606147 0.000000 9.798977 9.634357 1.637006 10.125893 9.623937 2.873636 0.000000 4.036769 6.384042 9.105260 2.337387 4.805400 9.839130 9.437977 0.000000 3.450902 4.038163 6.996862 3.003912 2.339001 7.359611 7.815337 3.324650 0.000000 3.575247 4.647070 6.219891 3.774986 3.703897 6.882642 6.856672 3.143682 1.475113 0.000000 4.704644 5.112692 4.690006 5.104691 4.570023 5.393265 5.388209 4.555638 2.531683 1.530508 0.000000 4.752676 5.196418 7.410749 2.485254 2.783069 7.586467 8.139670 3.592805 1.482488 2.531315 3.320246 0.000000 7.146695 6.835687 1.898860 7.748311 6.825367 2.850007 2.847559 7.247580 5.144507 4.321793 2.792022 5.657810 0.000000 5.605296 6.306238 4.156877 6.031157 5.955273 5.216147 4.485552 5.065305 3.814646 2.536552 1.420077 4.485754 2.409908 0.000000 5.275633 4.820611 4.161215 5.753192 4.418703 4.497241 5.217079 5.667977 2.926429 2.579444 1.417200 3.554642 2.412232 2.450024 0.000000 5.221790 6.335490 8.404025 1.482447 3.831996 8.712425 8.899842 2.770663 2.537981 3.177854 4.210742 1.539676 6.644181 5.089464 4.797229 0.000000 6.794945 7.096721 2.844500 7.325269 6.973834 4.092907 3.100873 6.463971 4.981836 3.845969 2.461683 5.555463 1.404651 1.410834 2.839308 6.273936 0.000000 6.526805 5.807292 2.845443 7.096915 5.707123 3.108985 4.091208 6.951991 4.334415 3.875855 2.459877 4.827755 1.402144 2.835885 1.413969 6.036959 2.472259 0.000000 2.801176 2.794973 7.675615 3.563793 1.261150 7.935498 8.680396 4.092571 1.395437 2.544768 3.470250 2.459471 5.881374 4.815132 3.537902 3.545023 5.893775 4.898203 0.000000 1.889253 1.838924 7.623628 4.748872 2.451631 8.051061 8.674015 4.647117 2.490553 2.910446 3.660198 3.858564 5.876511 4.836030 3.790333 4.843802 5.849823 5.015088 1.548187 0.000000 9.113224 8.363788 1.916406 10.612680 9.181811 2.859036 2.858927 9.954703 7.826066 6.994592 5.535714 8.525042 3.021299 5.017756 5.019386 9.601191 3.796654 3.796435 8.267010 7.861710 0.000000 4.047307 6.174134 9.779125 1.405238 4.227681 10.348871 10.245130 1.253613 3.317413 3.671557 5.149764 3.358344 7.902982 5.905643 6.046792 2.460080 7.288950 7.406317 3.826562 4.613411 10.657614 0.000000 4.124701 6.393169 11.089520 2.394306 4.650631 11.647925 11.623054 2.469813 4.394734 4.884928 6.407958 4.549629 9.196098 7.214857 7.237154 3.774022 8.610403 8.631369 4.484782 5.082681 11.842360 1.508468 0.000000 4.143555 5.637806 6.667922 3.403778 4.377113 7.406991 7.071188 2.444786 2.096988 1.104745 2.175272 2.649427 4.810971 2.723360 3.388494 2.739755 4.099234 4.572899 3.333536 3.847091 7.590962 3.194011 4.563948 0.000000 2.764928 4.300975 6.673657 4.191626 3.941591 7.468505 7.312663 3.136971 2.118540 1.104959 2.177307 3.415708 4.800446 2.922453 3.224226 3.937941 4.229292 4.447371 2.701146 2.507410 7.178768 3.751276 4.742379 1.734288 0.000000 5.571809 5.763397 6.617400 3.427675 3.588276 6.710744 7.309263 4.318489 2.126207 2.763151 3.034787 1.108812 4.969483 4.091638 3.089656 2.158984 4.969963 4.174617 3.207295 4.482849 7.892931 4.282864 5.574439 2.863462 3.814940 0.000000 4.996112 5.004732 8.043960 2.728839 2.239133 8.039248 8.904086 4.328494 2.085151 3.423149 4.166178 1.101953 6.356283 5.433539 4.117634 2.173597 6.428796 5.352307 2.450432 3.989040 9.115541 3.808367 4.735633 3.687663 4.187365 1.796499 0.000000 5.611752 6.820264 5.015310 5.930976 6.393746 6.187684 5.072620 4.599356 4.146803 2.723129 2.182547 4.807781 3.407528 1.096637 3.443384 5.101000 2.171346 3.932395 5.214155 5.203770 5.808377 5.603607 6.902208 2.544507 2.921566 4.548078 5.837815 0.000000 5.019594 4.149955 5.017256 5.423218 3.553019 5.082609 6.187146 5.718036 2.568567 2.798887 2.181657 3.137849 3.407234 3.444393 1.095478 4.573957 3.934634 2.172278 2.878925 3.333849 5.807621 5.870122 6.949455 3.704229 3.445185 2.813881 3.433819 4.350586 0.000000 5.391566 6.818447 8.074491 2.118931 4.627068 8.554684 8.393063 2.348601 2.866761 2.960147 3.932636 2.215563 6.324439 4.536117 4.779460 1.104457 5.749769 5.945017 4.080373 5.163471 9.293980 2.538784 4.016188 2.184380 3.701551 2.532865 3.113184 4.366278 4.808038 0.000000 6.251103 7.160998 8.900956 2.067475 4.448268 9.070997 9.359973 3.695115 3.465749 4.178580 5.035478 2.166550 7.241684 5.876460 5.471088 1.102238 6.952517 6.609484 4.389051 5.792177 10.233310 3.261642 4.422630 3.729610 5.007920 2.492302 2.471153 5.928383 5.196408 1.803898 0.000000 7.618884 8.093349 2.943565 8.124814 8.020294 4.406087 2.630946 7.076927 5.959156 4.732214 3.464466 6.494732 2.173876 2.196503 3.933645 7.068800 1.095356 3.453562 6.914293 6.820210 3.811795 8.004767 9.338532 4.827116 5.035996 5.893861 7.416082 2.529635 5.028665 6.427843 7.722325 0.000000 7.194337 6.023159 2.946871 7.759947 6.009429 2.643139 4.408832 7.846136 4.991375 4.773997 3.461707 5.376729 2.172069 3.930285 2.197641 6.696033 3.454298 1.095428 5.379041 5.529992 3.812607 8.190698 9.371311 5.523047 5.354690 4.686720 5.720646 5.026526 2.528004 6.731793 7.173481 4.340059 0.000000 2.422162 2.390218 6.712480 5.316187 3.319645 7.263604 7.744718 4.888517 2.703405 2.605974 2.993736 4.148803 4.994590 4.033047 3.160073 5.179097 4.947937 4.263181 2.242720 1.096406 6.855056 5.113780 5.768320 3.633240 2.119536 4.553800 4.483135 4.462526 2.967778 5.312745 6.158895 5.890612 4.859614 0.000000 8.657284 7.603638 2.472840 10.398259 8.617200 2.988508 3.767667 9.873986 7.499796 6.815240 5.414328 8.264056 3.162509 5.164938 4.710479 9.456817 4.129076 3.536802 7.772026 7.302599 1.098487 10.480360 11.591802 7.544277 6.963523 7.698082 8.750574 6.046954 5.344740 9.264075 10.108341 4.401465 3.377829 6.331402 0.000000 8.803558 8.370592 2.472649 10.511269 9.278309 3.767526 2.987779 9.620937 7.788148 6.798437 5.410990 8.592950 3.160849 4.706940 5.162002 9.567233 3.535102 4.125186 8.264174 7.744245 1.098503 10.415054 11.575813 7.335789 6.857247 8.037859 9.268931 5.343931 6.041731 9.169083 10.274690 3.377211 4.398651 6.685265 1.832445 0.000000 10.207361 9.373154 2.439034 11.633804 10.196568 3.064275 3.064246 11.001639 8.867351 8.054051 6.574651 9.502642 3.946923 6.014720 6.017876 10.576937 4.723874 4.725227 9.316201 8.934662 1.098998 11.710907 12.916401 8.620858 8.266641 8.815553 10.076062 6.777277 6.778494 10.262593 11.161732 4.600663 4.604441 7.937317 1.823689 1.823738 0.000000 4.412227 7.015275 11.555516 3.313490 5.588853 12.239422 11.994046 2.654946 5.144093 5.378969 6.896068 5.424697 9.666726 7.542278 7.859340 4.580486 8.952866 9.226266 5.284597 5.660835 12.239863 2.146686 1.099903 4.966425 5.083629 6.398445 5.728918 7.088655 7.681829 4.603711 5.260773 9.592154 10.035514 6.250985 12.039650 11.881100 13.318161 0.000000 5.062127 7.050363 11.814625 2.518636 5.011159 12.274311 12.356262 3.281404 5.014058 5.680424 7.172174 4.887099 9.935811 8.030590 7.911903 3.983258 9.406981 9.306768 5.082878 5.866442 12.661970 2.162383 1.101046 5.331604 5.674051 5.906898 4.907666 7.756792 7.542718 4.377218 4.377445 10.154044 9.989504 6.625673 12.400345 12.452047 13.723672 1.811005 0.000000 3.367334 5.512333 10.999340 2.829028 4.030911 11.514102 11.667212 3.035270 4.192716 4.816666 6.326965 4.577647 9.104337 7.255502 7.030832 4.159651 8.626651 8.439389 3.947986 4.388493 11.621941 2.140239 1.105645 4.745373 4.554539 5.659031 4.623423 7.053686 6.643927 4.541391 4.885519 9.422295 9.118512 5.192406 11.278700 11.378579 12.707618 1.791666 1.781883 0.000000 C14H17Cl2NO5S 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 0 0 0 0 0 0 0 0 365.12449999999984 AuxInfo=1/0/N:23,21,14,15,17,18,12,16,10,22,11,13,20,19,1,2,9,8,5,6,7,4,3/E:(3,4)(5,6)(15,16)(20,21)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.3,18.1,19.1,20.1,21.1/rA:40ClClSOO1O1O1O1NCC3CC3C3C3CC3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;;;s9;s10;s9;s3;s11;s11;s4s12;s13s14;s13s15;s5s9;s1s2s19;s3;s4s8;s22;s10;s10;s12;s12;s14;s15;s16;s16;s17;s18;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3189715 0.0928199 0.0820356 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= 17020 NPrTT= 83967 LenC2= 13598 LenP2D= 40871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.69D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 266 269 270 270 271 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2290.37134214349 -2289.16684344409 1.204498699401 -2290.62924491078 -1.462401466690 -2290.45161067514 0.177634235646 -2291.06985283103 -0.618242155893 -2291.09478691692 -0.024934085889 -2291.12411244543 -0.029325528508 -2291.12716920294 -0.003056757512 -2291.12778336045 -0.000614157508 -2291.12789938085 -0.000116020402 -2291.12791066498 -0.000011284134 -2291.12791349311 -0.000002828130 -2291.12809586361 -0.000182370495 -2291.12809636553 -0.000000501919 -2291.12809438795 0.000001977578 -2291.12809861772 -0.000004229773 -2291.12809879778 -0.000000180059 -2291.12809880527 -0.000000007492 -2291.12809880604 -0.000000000771 -2291.12809880607 -0.000000000024 -2291.12809880613 -0.000000000060 -2291.12809881 21 2.282984386963e+03 -1.021930775882e+04 3.237514047052e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271390 IEndB= 271390 NGot= 402653184 MDV= 402481667 LenX= 402481667 LenY= 402398282 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652492 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= 690000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 3.84D+02 8.34D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.46D+02 2.83D+00. 120 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 5.86D-01 7.54D-02. 120 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 7.22D-04 2.85D-03. 100 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.99D-07 3.63D-05. 14 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 1.49D-11 3.57D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 3.80D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 597 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.949 -1.958 190.537 2.725 20.602 187.698 421.215 -29.650 362.785 -6.576 107.806 438.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5924.500S Fri Nov 3 02:47:55 2017 -100.72741 -100.72387 -88.29798 -18.82094 -18.77690 -18.76546 -18.76378 -18.76372 -14.07135 -10.04690 -10.04134 -10.03883 -9.97934 -9.97261 -9.97171 -9.96295 -9.96058 -9.95610 -9.95268 -9.95262 -9.94768 -9.94743 -9.91567 -9.20584 -9.20254 -7.89015 -7.03209 -7.02919 -7.01799 -7.01741 -7.01463 -7.01349 -5.90988 -5.90810 -5.90733 -1.02281 -0.98417 -0.96920 -0.94656 -0.89323 -0.87753 -0.83466 -0.82546 -0.76556 -0.75311 -0.73462 -0.72058 -0.71816 -0.69466 -0.67616 -0.65289 -0.61754 -0.60219 -0.59519 -0.56008 -0.53126 -0.52363 -0.50161 -0.50016 -0.48198 -0.46465 -0.45618 -0.45030 -0.43883 -0.43822 -0.43555 -0.42972 -0.42710 -0.42560 -0.41733 -0.41367 -0.41010 -0.40129 -0.39940 -0.39132 -0.38432 -0.38295 -0.37000 -0.36538 -0.36033 -0.35781 -0.35471 -0.34377 -0.33950 -0.31336 -0.30344 -0.29340 -0.28020 -0.27925 -0.27697 -0.26991 -0.26659 -0.25204 -0.24578 -0.24107 -0.24018 -0.23822 -0.23621 -0.23563 -0.10047 -0.09222 -0.08091 -0.07647 -0.06378 -0.06091 -0.02129 -0.01655 -0.00443 0.00640 0.03113 0.05231 0.05750 0.06441 0.07234 0.07443 0.08065 0.08654 0.09399 0.10752 0.10896 0.12014 0.12159 0.12393 0.12587 0.13202 0.13355 0.13841 0.14352 0.14927 0.15733 0.16211 0.16714 0.17152 0.17549 0.18136 0.19247 0.19919 0.21640 0.22098 0.22469 0.22901 0.23537 0.23655 0.24592 0.25241 0.26477 0.26629 0.27342 0.27975 0.28558 0.29578 0.30095 0.30556 0.31465 0.32245 0.32782 0.33181 0.33587 0.34287 0.34696 0.35665 0.36323 0.37161 0.37822 0.38162 0.38860 0.39534 0.40007 0.40719 0.42561 0.43190 0.43886 0.44656 0.45441 0.46245 0.46810 0.47284 0.48605 0.49433 0.51240 0.52386 0.55166 0.55821 0.57638 0.57819 0.58897 0.59679 0.60507 0.62046 0.62187 0.63358 0.64862 0.66239 0.66718 0.68461 0.69012 0.69562 0.70015 0.70484 0.70816 0.72346 0.73462 0.75552 0.76654 0.77306 0.77610 0.79224 0.79642 0.80595 0.82626 0.83260 0.85420 0.86712 0.87385 0.88241 0.89796 0.90512 0.91222 0.91365 0.92763 0.93877 0.95827 0.96984 0.98894 0.99196 1.00178 1.01364 1.02287 1.03116 1.03548 1.04334 1.07122 1.07929 1.09226 1.09660 1.11336 1.13302 1.14985 1.16558 1.17258 1.20440 1.23324 1.25545 1.30777 1.34874 1.38071 1.43392 1.44776 1.48174 1.51774 1.62836 1.67385 1.71354 5.05204 5.08600 5.10853 5.85771 5.87719 5.88168 5.88591 5.90068 5.91020 7.36861 8.63169 8.72017 22.27481 22.34948 22.37335 22.46664 22.49212 22.51275 22.52371 22.53800 22.58163 22.59705 22.60120 22.65421 22.68678 22.74895 31.47581 41.41259 41.43606 41.48486 41.51337 41.53165 191.61321 217.50701 217.60283 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 33 34 35 36 37 38 39 40 Cl Cl S O O O O O 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 H H H H H H 0.034345 0.075881 0.921459 -0.239004 -0.214955 -0.547191 -0.548252 -0.270606 -0.154920 -0.548500 0.457580 -0.349970 -0.099612 -0.371262 -0.367808 -0.309947 -0.250378 -0.266732 0.363744 -0.730448 -0.739302 0.323565 -0.745791 0.284609 0.270237 0.233420 0.279464 0.252307 0.264382 0.231390 0.241759 0.292489 0.292093 0.344883 0.267513 0.266656 0.296536 0.244436 0.251515 0.264413 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 22 23 Cl Cl S O O O O O N C C C C C C C C C C C C C C 0.034345 0.075881 0.921459 -0.239004 -0.214955 -0.547191 -0.548252 -0.270606 -0.154920 0.006346 0.457580 0.162914 -0.099612 -0.118955 -0.103426 0.163202 0.042111 0.025360 0.363744 -0.385564 0.091404 0.323565 0.014573 0.00000 -7.22809165e-01 -3.53328749e-02 -1.18782781e+00 2.74948744e+02 -1.95758623e+00 1.90537143e+02 2.72491239e+00 2.06017343e+01 1.87698379e+02 -5.9787 -3.8739 -0.0030 -0.0029 -0.0021 1.3982 8.6481 18.5024 21.7008 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.3236 17.0270 21.6425 35.4929 47.5039 49.8577 56.6774 61.2956 69.1722 77.7085 80.8248 105.4263 126.4458 138.5801 154.4110 158.6928 190.4844 212.0309 217.5398 222.1168 238.4858 277.1290 283.6754 306.0811 327.1332 344.8658 351.4211 358.2282 374.8025 389.7370 407.7882 418.7843 431.4182 489.7724 537.0257 565.1903 568.3511 584.9460 602.6386 615.5993 626.0097 654.6608 706.3291 731.8063 747.4031 761.7277 776.5695 788.7168 802.1888 826.0168 860.4056 871.3135 886.8306 892.0509 957.0643 967.9220 985.2106 989.9256 995.0903 997.6656 1007.0162 1017.0722 1022.6214 1046.8826 1054.3325 1094.9092 1115.4141 1161.9168 1175.1069 1183.0818 1197.0473 1199.4407 1208.0588 1255.4125 1260.5053 1281.0235 1287.7260 1302.0916 1325.6113 1360.8799 1363.3923 1388.4915 1388.9409 1399.9237 1407.1943 1410.2769 1420.9983 1446.7648 1451.6751 1454.2056 1456.6512 1471.0925 1489.7161 1594.5392 1597.2615 1608.8230 1645.4058 2987.7839 3007.3428 3014.1700 3026.1062 3029.2470 3053.9847 3087.9349 3101.4157 3103.8327 3125.9900 3130.0161 3139.0348 3144.4327 3154.9891 3158.3080 3179.1965 3183.2246 6.6064 7.0429 6.6449 8.9750 10.8880 5.2804 6.9346 4.6189 3.4539 5.3397 1.3129 4.5175 3.9469 5.8426 1.2307 4.3014 8.6480 5.7270 10.3845 6.1726 4.3365 7.0376 7.3640 3.4346 4.2657 4.0235 5.4293 5.0682 5.5663 2.9789 2.8958 3.9677 3.9904 3.0936 2.7322 8.3138 3.3492 6.0956 4.4156 6.8678 6.1442 5.7649 3.5130 6.1884 8.0229 4.3080 5.4858 8.9368 4.3490 1.4709 1.2673 2.6080 3.0631 3.3036 1.5870 1.3988 1.7393 1.4026 1.8821 4.0614 1.8699 2.5154 2.9326 1.6471 2.5237 2.5951 1.3420 1.6627 2.1278 1.1260 2.4166 1.8556 1.7831 1.1749 1.2918 1.6145 1.2977 1.1393 1.5836 1.3267 1.4732 1.9810 2.0271 2.1945 1.0533 2.0744 1.0571 1.0844 1.0667 1.0529 1.0946 2.1413 1.1261 7.3148 5.9308 8.9537 8.6200 1.0661 1.0387 1.0624 1.0602 1.0247 1.0986 1.0976 1.0937 1.1040 1.0885 1.0892 1.0878 1.1025 1.0955 1.0970 1.1071 1.1079 0.0001 0.0012 0.0018 0.0067 0.0145 0.0077 0.0131 0.0102 0.0097 0.0190 0.0051 0.0296 0.0372 0.0661 0.0173 0.0638 0.1849 0.1517 0.2895 0.1794 0.1453 0.3184 0.3491 0.1896 0.2690 0.2819 0.3950 0.3832 0.4607 0.2666 0.2837 0.4100 0.4376 0.4372 0.4642 1.5647 0.6374 1.2289 0.9448 1.5334 1.4187 1.4557 1.0326 1.9526 2.6405 1.4727 1.9492 3.2755 1.6489 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