Gaussian 09 GINC-KIMIK2028 CBGUSER 000251357 EM64L-G09RevD.01 9-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 325.72739999999976 0 1 AuxInfo=1/0/N:23,21,20,19,15,18,13,12,11,14,22,17,10,7,6,8,9,16,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:37ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s5;s2s6;s7;s8;s6;s10s11;s9;s7;s3s4;s14;s12s17;s10;s15;s19s20;s1s16;s17;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7647.inp" -scrdir="/scratch/" chk=000251357.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 000251357 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 35 32 16 14 12 12 12 12 12 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 34.9688527 31.9720718 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 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 3 0 0 2 0 0 0 0 0 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 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 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 19 19 20 20 21 22 22 23 23 23 22 8 9 16 5 6 16 7 8 9 12 10 15 11 14 13 19 13 24 18 25 26 17 27 20 28 22 18 23 29 21 30 21 31 32 33 34 35 36 37 1.7683 1.7536 1.7593 1.2082 1.4434 1.4489 1.4309 1.4418 1.3814 1.4054 1.4025 1.4208 1.4305 1.419 1.3902 1.433 1.4314 1.3715 1.0919 1.3963 1.0924 1.09 1.4067 1.0903 1.3726 1.0917 1.5162 1.4047 1.493 1.0899 1.3723 1.0897 1.4248 1.0899 1.0898 1.1122 1.1111 1.0986 1.0988 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 6 4 4 7 4 4 9 5 5 10 2 2 5 2 2 6 7 7 13 8 8 13 6 6 18 10 10 11 9 9 17 7 7 20 3 3 4 14 14 18 12 12 17 10 10 21 15 15 21 19 19 20 1 1 1 16 16 33 17 17 17 35 35 36 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 9 6 16 16 7 8 8 9 12 12 10 15 15 5 11 11 6 14 14 13 19 19 13 24 24 18 25 25 11 26 26 17 27 27 20 28 28 4 22 22 18 23 23 17 29 29 21 30 30 21 31 31 20 32 32 16 33 34 33 34 34 35 36 37 36 37 37 100.7532 116.6192 122.5756 118.9085 120.2577 119.7805 119.9288 119.2914 120.9386 119.7651 117.9514 123.0785 118.9503 120.1369 118.3185 121.5382 119.4945 119.4268 121.0644 120.0562 119.1352 120.7962 119.4242 119.417 121.1583 119.226 120.05 120.699 120.7305 118.56 120.6947 119.3204 120.6247 120.0546 120.5925 118.9868 120.3987 119.8712 124.4197 115.7091 119.6295 119.9303 120.4358 120.9862 119.1703 119.8432 120.5692 118.5871 120.8425 120.4129 120.7766 118.8087 120.2482 120.9431 118.8058 108.8133 108.7094 108.3872 111.1315 112.3834 107.3178 112.459 112.2706 110.7533 106.7773 107.112 107.1555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 8 8 6 6 16 16 5 5 16 16 5 5 6 6 4 4 8 8 4 4 7 7 4 4 12 12 4 4 9 9 5 5 15 15 5 5 10 10 2 2 5 5 2 2 6 6 7 7 19 19 7 7 13 13 8 8 24 24 6 6 25 25 9 9 27 27 7 7 28 28 3 3 3 4 4 4 14 14 23 23 14 14 14 18 18 18 10 10 30 30 15 15 31 31 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 8 8 9 9 5 5 5 5 6 6 6 6 16 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 15 15 15 15 11 11 11 11 14 14 14 14 13 13 13 13 19 19 19 19 13 13 13 13 18 18 18 18 17 17 17 17 20 20 20 20 22 22 22 22 22 22 18 18 18 18 23 23 23 23 23 23 21 21 21 21 21 21 21 21 5 11 6 14 7 8 7 8 9 12 9 12 3 22 3 22 10 15 10 15 2 11 2 11 2 14 2 14 18 25 18 25 13 19 13 19 20 28 20 28 13 24 13 24 17 27 17 27 11 26 11 26 21 30 21 30 10 26 10 26 17 29 17 29 18 23 18 23 21 31 21 31 1 33 34 1 33 34 12 29 12 29 35 36 37 35 36 37 20 32 20 32 19 32 19 32 -30.1619 148.9324 33.0118 -148.3483 -132.6594 45.2489 63.2089 -118.8829 -41.5788 139.2297 123.1607 -56.0308 -170.8633 9.135 25.3515 -154.6502 -175.1545 6.4833 6.9404 -171.4218 -4.7223 176.2132 173.1929 -5.8716 -1.3795 -179.9964 177.8217 -0.7953 179.2372 1.0419 0.0495 -178.1458 -3.2228 178.0452 175.2089 -3.5231 -178.9196 2.7793 2.7338 -175.5673 -178.252 2.0013 0.8289 -178.9178 -177.506 2.3366 1.1119 -179.0455 -1.7089 179.6782 177.0017 -1.6112 1.8817 -178.5212 -176.8406 2.7564 2.9949 -178.4219 -177.263 1.3202 0.3615 -179.4504 178.5448 -1.2671 -0.6897 -179.9293 179.4669 0.2273 -0.2286 -179.7418 178.0484 -1.4647 -6.3141 -125.9823 113.7323 173.6877 54.0195 -66.2659 -0.0424 179.7682 179.1933 -0.9961 -155.0688 -34.6172 85.1214 25.6978 146.1494 -94.1119 0.6379 -179.9932 -178.95 0.4189 -1.4876 179.1302 178.0351 -1.3472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 222 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 37 37 37 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= 15225 NPrTT= 76768 LenC2= 13191 LenP2D= 41436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.17D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00792 0.01155 0.01451 0.01530 0.01583 0.01696 0.01701 0.01731 0.01768 0.01810 0.01857 0.01939 0.01957 0.01998 0.02013 0.02047 0.02074 0.02080 0.02093 0.02100 0.02111 0.02119 0.02147 0.02187 0.02241 0.02271 0.02615 0.03489 0.05235 0.07093 0.07179 0.07268 0.07314 0.14270 0.15446 0.15942 0.15978 0.15992 0.15997 0.15998 0.16000 0.16000 0.16001 0.16008 0.16040 0.16053 0.16247 0.19863 0.21203 0.21993 0.22414 0.22453 0.22696 0.23041 0.23094 0.23374 0.24006 0.24386 0.24723 0.24832 0.24941 0.25000 0.25389 0.26375 0.27831 0.28795 0.31447 0.32363 0.32398 0.33303 0.33625 0.33826 0.33845 0.34423 0.34560 0.34625 0.34721 0.34811 0.34819 0.34820 0.34839 0.34852 0.35135 0.37130 0.37350 0.38305 0.38758 0.39102 0.39583 0.40048 0.40936 0.41211 0.41679 0.42547 0.43937 0.44614 0.45003 0.45618 0.46759 0.47387 0.48540 0.49457 0.50451 0.93251 RFO step: Lambda=-9.45010133D-09. 1 2 0.00040361 0.00000024 0.00000023 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.51698 3.46276 3.48466 2.37176 2.73243 2.74025 2.68463 2.72705 2.65099 2.67422 2.66548 2.73981 2.71118 2.69726 2.66226 2.71106 2.70906 2.63476 2.06822 2.66568 2.06455 2.07094 2.68065 2.07079 2.64012 2.06965 2.90895 2.68143 2.86959 2.07085 2.63872 2.07180 2.70315 2.06973 2.06928 2.07960 2.07837 2.08568 2.08649 2.09254 1.69726 2.03251 2.14923 2.08352 2.11499 2.07089 2.09497 2.06057 2.13904 2.08348 2.06652 2.14412 2.07254 2.08033 2.08996 2.11279 2.07657 2.09718 2.10906 2.08398 2.07892 2.12001 2.08903 2.08390 2.11025 2.08943 2.08316 2.10989 2.11131 2.07714 2.09424 2.09854 2.09075 2.09389 2.10652 2.08194 2.09419 2.12889 2.16116 1.99283 2.06721 2.10320 2.11254 2.11839 2.08186 2.08294 2.11015 2.07181 2.10118 2.10441 2.09139 2.08736 2.09306 2.10043 2.08961 1.94263 1.86560 1.85191 1.93955 1.95068 1.90953 1.94345 1.94765 1.93822 1.88527 1.87331 1.87256 -0.60171 2.52464 0.63737 -2.53316 -2.17449 0.89379 1.17106 -2.04385 -0.84680 2.30971 2.09892 -1.02775 -3.06799 0.09904 0.28323 -2.83293 -3.08263 0.06294 0.13328 -3.00434 -0.05668 3.10036 3.01246 -0.11368 -0.01538 -3.12783 3.11178 -0.00067 3.10874 0.00699 -0.01775 -3.11949 -0.06111 3.10524 3.07668 -0.04016 -3.11816 0.05855 0.02742 -3.07905 -3.10804 0.02863 0.01802 -3.12849 -3.09654 0.04486 0.01557 -3.12622 -0.03276 -3.14019 3.08347 -0.02395 0.02070 -3.13168 -3.09561 0.03520 0.05571 -3.12038 -3.08088 0.02621 0.02175 -3.11768 3.12287 -0.01656 -0.01169 -3.13004 3.13010 0.01174 0.00548 -3.12828 3.11170 -0.02205 -0.23088 -2.30807 1.83640 2.88474 0.80754 -1.33117 -0.00691 3.13252 3.11132 -0.03244 -2.69954 -0.59137 1.49706 0.46589 2.57407 -1.62069 0.01230 3.13877 -3.11833 0.00814 -0.02582 3.13080 3.10795 -0.01861 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 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 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00015 0.00014 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00006 -0.00006 -0.00003 -0.00002 0.00000 -0.00003 -0.00005 0.00006 0.00003 0.00004 0.00007 -0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00004 -0.00007 0.00000 0.00006 0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00006 -0.00001 0.00006 -0.00001 0.00004 -0.00001 0.00003 -0.00001 -0.00006 0.00001 -0.00002 0.00005 0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00000 0.00006 0.00006 -0.00001 -0.00001 -0.00005 -0.00009 -0.00003 -0.00004 -0.00008 -0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00065 0.00065 0.00066 0.00068 0.00068 0.00069 -0.00005 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00019 0.00003 -0.00003 0.00002 -0.00002 0.00002 -0.00004 0.00003 -0.00004 -0.00003 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00001 0.00003 -0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00007 0.00002 -0.00005 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00004 0.00005 -0.00006 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00004 0.00004 -0.00001 -0.00004 0.00004 0.00003 0.00007 0.00009 -0.00015 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00006 -0.00005 0.00004 -0.00002 0.00006 0.00000 0.00011 0.00021 0.00009 0.00018 -0.00004 -0.00007 -0.00005 -0.00008 -0.00002 0.00003 -0.00002 0.00004 -0.00001 -0.00004 0.00005 0.00002 0.00005 0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00002 0.00000 -0.00005 -0.00004 0.00008 0.00004 0.00002 -0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00006 -0.00001 0.00006 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00007 0.00000 -0.00003 0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00120 0.00119 0.00133 0.00110 0.00110 0.00124 0.00003 0.00001 0.00002 0.00001 0.00064 0.00064 0.00066 0.00065 0.00065 0.00067 -0.00005 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00003 0.00000 3.51679 3.46279 3.48464 2.37178 2.73242 2.74027 2.68459 2.72708 2.65095 2.67419 2.66549 2.73981 2.71114 2.69725 2.66228 2.71107 2.70903 2.63475 2.06821 2.66566 2.06454 2.07094 2.68063 2.07078 2.64013 2.06965 2.90896 2.68144 2.86960 2.07085 2.63873 2.07180 2.70311 2.06972 2.06927 2.07963 2.07835 2.08568 2.08647 2.09253 1.69726 2.03250 2.14921 2.08356 2.11501 2.07092 2.09492 2.06057 2.13905 2.08347 2.06653 2.14412 2.07253 2.08032 2.08990 2.11286 2.07659 2.09713 2.10909 2.08398 2.07892 2.12001 2.08900 2.08392 2.11026 2.08943 2.08316 2.10990 2.11131 2.07713 2.09425 2.09851 2.09075 2.09392 2.10653 2.08197 2.09415 2.12894 2.16110 1.99284 2.06721 2.10322 2.11251 2.11840 2.08185 2.08294 2.11016 2.07183 2.10114 2.10441 2.09135 2.08740 2.09305 2.10039 2.08965 1.94266 1.86567 1.85199 1.93940 1.95069 1.90950 1.94345 1.94765 1.93821 1.88527 1.87331 1.87258 -0.60168 2.52462 0.63736 -2.53314 -2.17451 0.89377 1.17100 -2.04390 -0.84676 2.30969 2.09898 -1.02775 -3.06788 0.09925 0.28331 -2.83275 -3.08267 0.06286 0.13323 -3.00442 -0.05671 3.10039 3.01245 -0.11365 -0.01539 -3.12787 3.11183 -0.00065 3.10879 0.00704 -0.01775 -3.11951 -0.06111 3.10523 3.07670 -0.04013 -3.11818 0.05855 0.02736 -3.07909 -3.10796 0.02867 0.01805 -3.12851 -3.09658 0.04483 0.01557 -3.12621 -0.03270 -3.14020 3.08353 -0.02396 0.02072 -3.13167 -3.09559 0.03520 0.05565 -3.12038 -3.08091 0.02625 0.02173 -3.11768 3.12286 -0.01655 -0.01171 -3.13006 3.13007 0.01172 0.00551 -3.12826 3.11172 -0.02205 -0.22969 -2.30688 1.83773 2.88584 0.80864 -1.32993 -0.00688 3.13253 3.11134 -0.03243 -2.69890 -0.59073 1.49772 0.46655 2.57472 -1.62002 0.01225 3.13875 -3.11836 0.00814 -0.02580 3.13079 3.10798 -0.01861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.002755 0.000404 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.291661e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 19 19 20 20 21 22 22 23 23 23 22 8 9 16 5 6 16 7 8 9 12 10 15 11 14 13 19 13 24 18 25 26 17 27 20 28 22 18 23 29 21 30 21 31 32 33 34 35 36 37 1.8611 1.8324 1.844 1.2551 1.4459 1.4501 1.4206 1.4431 1.4028 1.4151 1.4105 1.4498 1.4347 1.4273 1.4088 1.4346 1.4336 1.3943 1.0945 1.4106 1.0925 1.0959 1.4185 1.0958 1.3971 1.0952 1.5394 1.419 1.5185 1.0958 1.3963 1.0964 1.4304 1.0953 1.095 1.1005 1.0998 1.1037 1.1041 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 6 4 4 7 4 4 9 5 5 10 2 2 5 2 2 6 7 7 13 8 8 13 6 6 18 10 10 11 9 9 17 7 7 20 3 3 4 14 14 18 12 12 17 10 10 21 15 15 21 19 19 20 1 1 1 16 16 33 17 17 17 35 35 36 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 9 6 16 16 7 8 8 9 12 12 10 15 15 5 11 11 6 14 14 13 19 19 13 24 24 18 25 25 11 26 26 17 27 27 20 28 28 4 22 22 18 23 23 17 29 29 21 30 30 21 31 31 20 32 32 16 33 34 33 34 34 35 36 37 36 37 37 97.2457 116.4542 123.1418 119.3771 121.1802 118.6531 120.0331 118.0617 122.558 119.3749 118.4027 122.8493 118.7477 119.1943 119.7456 121.0542 118.9788 120.1596 120.8405 119.4031 119.1135 121.4677 119.6924 119.3987 120.9083 119.7157 119.3563 120.8879 120.9689 119.0111 119.991 120.2374 119.7914 119.9712 120.6946 119.2866 119.9883 121.9763 123.8256 114.1808 118.4422 120.5043 121.0399 121.3747 119.2815 119.3437 120.9025 118.706 120.3886 120.5741 119.8277 119.5967 119.9232 120.3455 119.7256 111.3043 106.8907 106.1064 111.128 111.7657 109.408 111.3513 111.592 111.0521 108.0179 107.3328 107.2897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 8 8 6 6 16 16 5 5 16 16 5 5 6 6 4 4 8 8 4 4 7 7 4 4 12 12 4 4 9 9 5 5 15 15 5 5 10 10 2 2 5 5 2 2 6 6 7 7 19 19 7 7 13 13 8 8 24 24 6 6 25 25 9 9 27 27 7 7 28 28 3 3 3 4 4 4 14 14 23 23 14 14 14 18 18 18 10 10 30 30 15 15 31 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 8 8 9 9 5 5 5 5 6 6 6 6 16 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 15 15 15 15 11 11 11 11 14 14 14 14 13 13 13 13 19 19 19 19 13 13 13 13 18 18 18 18 17 17 17 17 20 20 20 20 22 22 22 22 22 22 18 18 18 18 23 23 23 23 23 23 21 21 21 21 21 21 21 5 11 6 14 7 8 7 8 9 12 9 12 3 22 3 22 10 15 10 15 2 11 2 11 2 14 2 14 18 25 18 25 13 19 13 19 20 28 20 28 13 24 13 24 17 27 17 27 11 26 11 26 21 30 21 30 10 26 10 26 17 29 17 29 18 23 18 23 21 31 21 31 1 33 34 1 33 34 12 29 12 29 35 36 37 35 36 37 20 32 20 32 19 32 19 -34.4757 144.651 36.5186 -145.1393 -124.5892 51.2102 67.0966 -117.104 -48.5182 132.3367 120.2593 -58.8859 -175.783 5.6745 16.2278 -162.3147 -176.6217 3.606 7.6363 -172.136 -3.2476 177.6375 172.6014 -6.5135 -0.8812 -179.2117 178.292 -0.0385 178.1176 0.4006 -1.0167 -178.7338 -3.5013 177.9171 176.2806 -2.301 -178.6576 3.3549 1.5708 -176.4167 -178.0774 1.6405 1.0326 -179.2494 -177.4187 2.5702 0.8921 -179.119 -1.8772 -179.9196 176.6699 -1.3725 1.186 -179.4318 -177.3652 2.017 3.1922 -178.7844 -176.5214 1.502 1.2461 -178.6302 178.9274 -0.9488 -0.6696 -179.3383 179.3416 0.6729 0.314 -179.237 178.2874 -1.2636 -13.2285 -132.2429 105.2178 165.2832 46.2689 -76.2705 -0.3961 179.4801 178.2652 -1.8586 -154.6724 -33.8831 85.7752 26.6938 147.4832 -92.8586 0.7046 179.8381 -178.6673 0.4662 -1.4795 179.3815 178.0725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 325.72739999999976 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2.533310 7.138136 5.359948 3.909203 5.132720 1.795837 0.000000 9.425414 6.238364 6.562068 6.314129 7.227377 4.882240 8.290461 7.295930 4.604524 9.357188 8.463310 4.104000 9.415889 3.434152 8.564782 6.971832 2.178175 2.708299 10.515550 9.792099 10.716040 8.466552 1.103694 8.739911 4.807250 10.356590 3.772998 7.941447 2.490675 11.363205 10.166980 11.696130 8.700576 9.053048 0.000000 9.502367 5.380951 6.904231 6.302074 7.006380 4.888499 8.214123 6.734763 4.111890 9.112941 7.783727 4.609942 8.902455 2.731269 8.777251 7.099381 2.181506 3.419653 10.384979 10.060047 10.812924 8.469607 1.104121 7.852559 5.556583 9.768171 2.548928 8.323064 3.735047 11.131344 10.605675 11.841181 8.476599 9.152409 1.786363 0.000000 9.907292 5.781079 7.145450 6.291381 6.880150 4.865653 7.870372 6.749698 4.323711 8.731729 7.710701 4.368873 8.646919 3.053838 8.304301 7.257017 2.177179 3.111752 9.869755 9.463752 10.203855 8.669953 1.107324 7.883473 5.217932 9.484147 3.144553 7.873093 3.239768 10.608979 9.944508 11.164059 8.766056 9.166974 1.781156 1.781006 0.000000 0.2870537 0.1729360 0.1411463 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= 263 263 265 265 266 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15225 NPrTT= 76768 LenC2= 13154 LenP2D= 41186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.50D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 264 265 265 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1718.80572638104 -1718.70273368770 0.102992693341 -1719.00039270477 -0.297659017071 -1719.12595141885 -0.125558714079 -1719.20345217524 -0.077500756397 -1719.20951369899 -0.006061523748 -1719.21118864869 -0.001674949693 -1719.21133071519 -0.000142066509 -1719.21135834458 -0.000027629391 -1719.21181851733 -0.000460172741 -1719.21181714445 0.000001372876 -1719.21181922420 -0.000002079753 -1719.21181957772 -0.000000353513 -1719.21181976036 -0.000000182648 -1719.21181976730 -0.000000006937 -1719.21181976795 -0.000000000648 -1719.21181976797 -0.000000000023 -1719.21181976802 -0.000000000045 -1719.21181977 18 1.713748226768e+03 -8.284848764665e+03 2.730499843153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.71609982e-01 1.68817496e+00 -6.12613469e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 16 8 7 6 6 6 6 6 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 0.004748534 -0.036846658 0.015981069 -0.012768619 0.020578152 0.040060886 -0.045492767 -0.053269353 -0.013425525 0.002759876 0.008279338 0.009222053 0.006365448 -0.016866049 -0.008737714 0.006953975 -0.009860408 -0.006904951 -0.013332185 -0.004781049 -0.002547144 0.012419987 0.004483509 -0.002898040 0.000476395 -0.009779786 -0.011822902 0.012950038 0.010826184 0.003168214 -0.007028248 0.005719565 0.006383802 0.005375313 -0.005405927 -0.005028878 0.014796144 -0.002342397 -0.005219965 -0.007836360 0.000769785 -0.002761484 -0.016991297 -0.002426589 0.006181401 0.030637194 0.054867679 -0.000242881 -0.004780691 0.000716262 0.001239967 -0.003164920 -0.003543647 -0.003426121 -0.003758818 0.011733748 0.010448938 0.014192728 -0.002722704 -0.008427652 0.008189936 -0.011440719 -0.011086337 0.014737881 0.030523433 -0.000757086 -0.011899791 0.004225678 -0.002410319 -0.000896350 0.001532507 0.000768201 0.000812994 0.001593956 0.000415556 0.002514939 0.002889261 0.000832315 -0.000788823 0.002734815 0.001885149 -0.001540902 -0.001642192 -0.000470942 -0.003034572 -0.001392025 -0.002075828 0.003024584 0.003188229 0.000716867 -0.000427933 -0.002776867 -0.002430758 0.003653347 0.000530621 -0.001125592 -0.001509033 -0.002169375 -0.005747106 -0.006769045 -0.000634206 0.002141245 -0.000794319 -0.003099369 -0.002074676 -0.000745482 0.002276938 0.003255082 -0.001049159 0.003529659 -0.003078843 0.054867679 0.012693210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1719.22984339429 -1719.22989139985 -0.000048005562 -1719.23023714187 -0.000345742024 -1719.23023424941 0.000002892459 -1719.23023840409 -0.000004154672 -1719.23023835494 0.000000049148 -1719.23023864924 -0.000000294303 -1719.23023865554 -0.000000006296 -1719.23023865611 -0.000000000573 -1719.23023865619 -0.000000000075 -1719.23023865630 -0.000000000111 -1719.23023866 11 1.712527065455e+03 -8.228212490628e+03 2.702909167526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.686756 -88.115635 -18.751610 -14.060168 -10.021177 -9.971796 -9.963197 -9.961658 -9.961307 -9.953048 -9.943011 -9.938430 -9.932597 -9.929923 -9.928780 -9.925834 -9.925330 -9.924624 -9.924222 -9.919126 -9.918048 -9.912783 -9.900107 -9.165345 -7.716802 -6.991850 -6.976971 -6.976927 -5.739814 -5.735146 -5.726046 -0.969641 -0.894178 -0.815581 -0.796868 -0.777779 -0.771425 -0.740108 -0.725370 -0.703834 -0.694699 -0.677176 -0.661238 -0.649006 -0.618227 -0.595764 -0.573096 -0.571559 -0.558864 -0.539110 -0.515028 -0.499162 -0.482613 -0.461186 -0.455524 -0.444883 -0.441357 -0.427366 -0.419538 -0.414928 -0.402323 -0.400084 -0.395818 -0.384359 -0.380441 -0.378037 -0.369630 -0.363806 -0.361107 -0.355723 -0.347598 -0.341397 -0.331635 -0.327327 -0.320116 -0.317094 -0.314388 -0.301925 -0.283105 -0.268277 -0.255240 -0.249546 -0.247495 -0.243831 -0.224342 -0.217722 -0.215108 -0.195957 -0.094505 -0.064466 -0.057467 -0.049117 -0.044196 -0.027068 -0.014865 -0.009249 0.013846 0.027544 0.075615 0.080082 0.093480 0.095120 0.097111 0.105775 0.107095 0.114807 0.118890 0.120874 0.133888 0.138208 0.143391 0.147628 0.150908 0.157532 0.163851 0.168571 0.170672 0.174631 0.191158 0.196117 0.206090 0.211616 0.213301 0.217354 0.222581 0.237525 0.241410 0.246179 0.253393 0.257186 0.263182 0.266609 0.273688 0.283663 0.288538 0.293002 0.296378 0.304898 0.312119 0.317555 0.323794 0.328994 0.334913 0.343695 0.346578 0.353250 0.357036 0.357980 0.360407 0.364515 0.365772 0.369264 0.373087 0.374499 0.385103 0.392231 0.396633 0.401263 0.407046 0.408319 0.412911 0.415534 0.422531 0.431290 0.436037 0.447553 0.449952 0.460615 0.463676 0.480880 0.483205 0.490357 0.504732 0.506527 0.512436 0.526811 0.538532 0.560950 0.565868 0.569054 0.577487 0.589325 0.604694 0.606058 0.617182 0.624984 0.631109 0.641121 0.654203 0.661559 0.675562 0.694059 0.703506 0.709613 0.713438 0.732160 0.741502 0.759865 0.763839 0.774643 0.783650 0.815340 0.826698 0.843764 0.853430 0.868200 0.884057 0.892390 0.907195 0.916151 0.927278 0.941633 0.954050 0.958561 0.972588 0.975997 0.983913 0.988816 1.012320 1.023623 1.036735 1.056469 1.077266 1.082694 1.112646 1.121214 1.129730 1.161773 1.169653 1.181713 1.198743 1.208190 1.228431 1.242297 1.263714 1.274495 1.306147 1.314063 1.405939 1.441041 1.473635 1.550460 1.686064 5.119647 5.148858 5.242022 5.905799 5.917220 5.927747 7.503266 8.715910 22.254608 22.330176 22.426707 22.457243 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74384 1.22402 0.97428 1.01156 1.08770 0.92270 1.80336 1.78595 1.79789 0.22747 0.22899 0.22809 0.92907 0.70597 0.85737 0.97579 0.63524 0.87688 0.74106 1.22732 0.97840 1.00662 1.08173 0.87909 1.78918 1.80848 1.79744 0.21203 0.20914 0.21112 0.58492 0.83086 0.68631 0.29085 0.83197 0.58127 1.13254 0.85913 0.97840 0.85804 1.12453 1.15601 1.09143 0.30969 0.31165 0.37365 1.15915 0.83102 0.80606 0.79815 0.96320 0.96452 1.16352 0.13217 0.11396 0.42992 1.17431 0.81382 0.75011 0.36594 0.85799 0.84874 0.87959 -0.12142 0.01031 0.07060 1.17434 0.81396 0.75694 0.33839 0.80675 0.88148 0.89218 -0.03472 -0.04982 -0.08641 1.17434 0.81375 0.75144 0.46210 0.89029 0.87826 0.84190 -0.11322 -0.01543 0.03442 1.17440 0.81379 0.73694 0.70762 0.84696 0.90818 0.82507 0.08181 0.13192 0.16154 1.17441 0.81380 0.74107 0.67342 0.89909 0.87217 0.80626 0.12595 0.13824 0.08747 1.17435 0.81382 0.75476 0.45206 0.90013 0.86994 0.83964 -0.18344 -0.12496 0.07883 1.17437 0.81404 0.75136 0.55352 0.89750 0.88444 0.83779 -0.00064 0.16990 0.21651 1.17439 0.81401 0.75728 0.52941 0.89884 0.87572 0.83936 0.06734 0.19700 0.15373 1.17438 0.81398 0.75247 0.57745 0.91465 0.87618 0.82167 0.20611 0.15061 0.18593 1.17435 0.81399 0.74853 0.56419 0.88549 0.87684 0.86254 0.10347 0.21524 0.18729 1.17435 0.81399 0.75049 0.54996 0.91891 0.86903 0.83371 0.14187 0.21276 0.13876 1.17457 0.81408 0.79009 0.24776 0.87039 0.82748 0.77088 0.04912 0.08725 0.13922 1.17444 0.81405 0.75975 0.38819 0.87760 0.84792 0.84188 -0.07351 -0.05224 -0.04177 1.17438 0.81407 0.75158 0.55601 0.89589 0.85749 0.86148 0.14316 0.14290 0.20661 1.17438 0.81398 0.75261 0.56857 0.89861 0.88169 0.83167 0.12780 0.20251 0.18258 1.17441 0.81412 0.75540 0.53829 0.89483 0.86707 0.84139 0.01138 0.15472 0.19885 1.17441 0.81414 0.75449 0.53843 0.91353 0.85762 0.83498 0.13890 0.06152 0.15207 1.17435 0.81404 0.72091 0.86959 0.93203 0.78764 0.90684 0.18304 0.13422 0.19507 1.17419 0.81433 0.72342 0.73197 0.87689 0.92694 0.92970 0.15947 0.23305 0.23709 0.51313 0.23176 0.51195 0.22308 0.51426 0.23866 0.51369 0.23216 0.51486 0.21272 0.51511 0.24782 0.51525 0.24033 0.51520 0.24837 0.51522 0.24984 0.50560 0.20017 0.50599 0.17854 0.50987 0.26102 0.50960 0.26189 0.50655 0.25506 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 Cl S O N C C C C C 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 -0.016154 0.252212 -0.195075 -0.361662 0.349991 0.506922 0.282160 -0.388239 -0.331891 0.424873 -0.298786 -0.307056 -0.473420 -0.431934 -0.403820 0.229186 0.463698 -0.403570 -0.434400 -0.250452 -0.240105 -0.717737 -0.807043 0.255117 0.264969 0.247077 0.254146 0.272420 0.237071 0.244423 0.236421 0.234947 0.294232 0.315469 0.229108 0.228510 0.238388 0.00000 6.59897323e-01 1.94519196e+00 -1.01574467e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6773 4.9442 -2.5818 5.8244 -121.4582 -159.3171 -146.2049 -3.1104 2.0710 13.9461 20.8685 -16.9903 -3.8782 -3.1104 2.0710 13.9461 -5.4891 153.2901 -107.5868 25.1419 69.8648 -81.0066 3.6595 21.8988 -49.8891 10.2891 -5747.6021 -3290.9715 -1742.5757 206.7239 -84.3590 234.8773 310.7450 -59.3136 230.0661 -1523.0426 -1283.6886 -800.2499 128.3411 -9.8500 73.3071 0 -1719.2302387 6.849E-9 9.308E-6 15.5152249,-12.6319043,-2.8833205,-2.3124936,1.5397077,10.3685476 C01 [X(C19H14Cl1N1O1S1)] 0.6598973 1.945192 -1.0157447 @ 0.000002911 0.000025897 -0.000015470 -0.000008806 -0.000003534 -0.000006409 0.000005738 -0.000015464 0.000004263 0.000007849 -0.000020013 0.000007100 -0.000025922 0.000008960 0.000010131 -0.000001113 0.000015849 0.000012834 0.000011602 -0.000003753 -0.000007186 0.000017547 -0.000010032 -0.000013404 0.000011097 -0.000013377 -0.000005230 0.000001735 0.000000525 -0.000001878 -0.000006093 0.000005551 0.000007887 -0.000006578 -0.000005931 -0.000009544 -0.000007872 0.000007846 0.000000185 -0.000014088 -0.000000620 0.000003430 -0.000004471 0.000008346 0.000014986 0.000002649 0.000032591 -0.000006277 0.000006040 0.000000314 0.000008575 0.000008552 -0.000000916 -0.000007402 -0.000005795 0.000006555 0.000008487 0.000013705 0.000007393 -0.000002193 -0.000004918 -0.000004768 -0.000005514 0.000000034 -0.000042088 0.000012384 -0.000003016 -0.000005036 -0.000001469 -0.000002591 -0.000000587 -0.000000862 0.000000656 -0.000000752 0.000001136 -0.000002241 0.000002297 0.000000271 -0.000000444 -0.000006239 -0.000002314 0.000003838 -0.000000035 -0.000002786 0.000001489 -0.000002854 -0.000000255 -0.000000649 0.000003213 -0.000000641 -0.000000972 0.000003453 0.000001760 0.000000949 0.000008924 0.000003213 -0.000000238 0.000008022 -0.000000188 0.000002523 0.000010584 -0.000000994 -0.000002421 -0.000006733 0.000003298 0.000000934 -0.000002917 -0.000004807 -0.000001619 -0.000010670 -0.000005120 325.72739999999976 AuxInfo=1/0/N:23,21,20,19,15,18,13,12,11,14,22,17,10,7,6,8,9,16,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:37ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s5;s2s6;s7;s8;s6;s10s11;s9;s7;s3s4;s14;s12s17;s10;s15;s19s20;s1s16;s17;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000251357 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H14ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.72739999999976 0 1 AuxInfo=1/0/N:23,21,20,19,15,18,13,12,11,14,22,17,10,7,6,8,9,16,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:37ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s5;s2s6;s7;s8;s6;s10s11;s9;s7;s3s4;s14;s12s17;s10;s15;s19s20;s1s16;s17;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8444.inp" -scrdir="/scratch/" chk=000251357-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 000251357 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 35 32 16 14 12 12 12 12 12 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 34.9688527 31.9720718 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 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 3 0 0 2 0 0 0 0 0 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 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| 0.000158 0.000041 0.157015 0.028466 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.763902e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2093.5460689672 274 632 274 88 88 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 37 37 37 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 0 325.72739999999976 AuxInfo=1/0/N:23,21,20,19,15,18,13,12,11,14,22,17,10,7,6,8,9,16,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:37ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s5;s2s6;s7;s8;s6;s10s11;s9;s7;s3s4;s14;s12s17;s10;s15;s19s20;s1s16;s17;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.008980 0.000000 3.011032 4.765544 0.000000 4.105933 3.009302 2.341350 0.000000 4.683993 2.798824 3.666136 1.445941 0.000000 5.227283 2.816296 2.822761 1.450079 2.462029 0.000000 5.024554 4.146952 4.406532 2.516721 1.443091 3.617987 0.000000 5.514128 1.832411 4.643566 2.450306 1.402842 2.973462 2.465144 0.000000 6.070128 1.844004 3.954386 2.456830 2.951422 1.415139 4.281291 2.758700 0.000000 6.006087 4.671175 5.785962 3.822137 2.484953 4.826174 1.449844 2.840348 5.206219 0.000000 6.430645 2.826713 5.961724 3.772060 2.463942 4.348691 2.864962 1.427327 4.033664 2.461842 0.000000 5.841869 4.132721 2.984158 2.508724 3.647389 1.410510 4.535895 4.323317 2.439341 5.832461 5.648613 0.000000 6.617052 4.124721 6.420156 4.286565 2.841716 5.098279 2.490495 2.439824 5.084570 1.434632 1.394257 6.281427 0.000000 7.285063 2.827624 4.924612 3.761051 4.306752 2.455900 5.565271 4.020751 1.408806 6.443671 5.150091 2.829315 6.248600 0.000000 4.943376 5.311521 4.262972 2.971086 2.527240 4.063442 1.434692 3.791341 5.065901 2.482183 4.296710 4.600736 3.790959 6.276989 0.000000 2.813372 4.007536 1.255079 1.420645 2.520924 2.478325 3.258166 3.556343 3.544192 4.586539 4.800462 3.141661 5.196259 4.762524 3.333079 0.000000 7.744754 4.153083 5.025580 4.297654 5.096786 2.848712 6.221267 5.118258 2.451481 7.248845 6.304836 2.467279 7.266264 1.418539 6.656868 5.149935 0.000000 7.083242 4.647318 4.168824 3.786881 4.808348 2.439662 5.765716 5.217660 2.804002 6.964114 6.494289 1.410618 7.259933 2.437827 5.911028 4.459090 1.418953 0.000000 6.724953 6.103494 6.749811 5.000487 3.793119 6.046315 2.485897 4.273543 6.552405 1.433571 3.775638 6.901608 2.502100 7.761013 2.837809 5.601414 8.465615 8.064862 0.000000 5.802841 6.571272 5.498068 4.366793 3.796543 5.434273 2.461003 4.923875 6.410763 2.846218 5.127895 5.881206 4.279812 7.591015 1.397089 4.624969 7.937120 7.155110 2.447185 0.000000 6.637433 6.914161 6.635281 5.220869 4.299255 6.301423 2.857052 5.124005 7.063619 2.461918 4.922152 6.929534 3.777515 8.261501 2.455823 5.621443 8.771025 8.154418 1.396348 1.430444 0.000000 1.861105 4.597480 2.468966 2.485839 2.851214 3.818579 3.198596 3.802168 4.680818 4.257842 4.736518 4.642062 4.899147 6.009985 3.313751 1.539351 6.575339 5.970627 5.117973 4.363922 5.163963 0.000000 9.174015 5.371917 6.418046 5.816006 6.571146 4.367094 7.674365 6.483502 3.844585 8.639245 7.576698 3.859798 8.578516 2.550487 8.103220 6.638424 1.518519 2.557619 9.840293 9.344442 10.159479 8.074725 0.000000 7.213650 2.943791 6.778080 4.633001 3.445536 5.022434 3.958644 2.183748 4.421084 3.458637 1.094455 6.342513 2.170124 5.362981 5.389445 5.664390 6.632439 7.032463 4.667339 6.196567 5.899139 5.615696 7.780808 0.000000 5.559202 4.982402 2.675270 2.739810 3.942984 2.166572 4.567006 4.892101 3.427304 5.953047 6.186549 1.092511 6.627744 3.921664 4.293526 3.019725 3.458797 2.183053 6.863844 5.479949 6.675300 4.482051 4.739401 6.995712 0.000000 7.503221 4.988251 7.495123 5.381862 3.937344 6.168328 3.479399 3.436439 6.070343 2.187266 2.161594 7.345274 1.095897 7.168792 4.665653 6.261702 8.223469 8.281498 2.727433 4.913216 4.118097 5.856554 9.479648 2.504383 7.698664 0.000000 8.042072 2.951216 5.873718 4.628711 4.976566 3.444845 6.256503 4.400791 2.172461 6.965681 5.344784 3.925011 6.555355 1.095814 7.114282 5.648425 2.183155 3.435908 8.316560 8.405550 8.952509 6.781679 2.760259 5.333261 5.017376 7.378894 0.000000 4.591421 5.393807 3.472565 2.635621 2.765921 3.614829 2.189776 4.150875 4.825387 3.474032 4.943153 3.896608 4.673083 5.964971 1.095213 2.781821 6.157685 5.243002 3.932461 2.163542 3.448506 3.106295 7.597382 6.016961 3.406313 5.624154 6.904287 0.000000 7.714585 5.742823 4.716462 4.672499 5.746614 3.428646 6.584739 6.258915 3.899774 7.821159 7.523888 2.168607 8.217183 3.431677 6.545585 5.191451 2.176767 1.095848 8.832116 7.709409 8.791898 6.723699 2.760955 8.090904 2.507567 9.237100 4.344128 5.778824 0.000000 7.591507 6.707489 7.775232 5.961537 4.665069 6.968346 3.474243 4.902313 7.337585 2.183330 4.110555 7.880606 2.721979 8.513896 3.934115 6.596864 9.296799 8.993862 1.096351 3.446061 2.168089 6.034305 10.631935 4.819901 7.902888 2.486952 8.973337 5.028644 9.787888 0.000000 6.112241 7.468902 5.785508 5.018510 4.685367 6.024813 3.452598 5.901595 7.129956 3.941212 6.197793 6.257335 5.374400 8.254787 2.161857 5.098603 8.445234 7.519856 3.434123 1.095252 2.189361 4.889484 9.821679 7.272882 5.683751 5.989828 9.136834 2.489361 7.941520 4.345277 0.000000 7.447066 7.994186 7.594100 6.290097 5.394178 7.362544 3.951968 6.193296 8.144178 3.456076 5.896954 7.925040 4.665486 9.321248 3.441317 6.624885 9.792791 9.138795 2.166520 2.190564 1.095014 6.100108 11.159247 6.824131 7.608135 4.822179 10.011862 4.344231 9.724289 2.504178 2.514401 0.000000 2.421757 4.040488 3.243668 2.689623 2.650060 3.993509 3.149733 3.237767 4.548760 3.939017 4.026312 5.067412 4.294246 5.920889 3.692991 2.191320 6.703888 6.319327 4.931281 4.727789 5.262124 1.100478 8.190865 4.805165 5.120243 5.197000 6.549829 3.752289 7.186905 5.725388 5.430969 6.227062 0.000000 2.410192 5.252300 3.112865 2.913912 2.997012 4.325822 2.817021 4.121816 5.299475 3.811440 4.864628 5.050730 4.715134 6.644660 2.607662 2.198816 7.151312 6.442401 4.413568 3.439853 4.263303 1.099823 8.664858 5.842811 4.743899 5.614898 7.454451 2.533310 7.138136 5.359949 3.909204 5.132720 1.795837 0.000000 9.425414 6.238364 6.562068 6.314128 7.227376 4.882240 8.290461 7.295930 4.604525 9.357187 8.463310 4.104000 9.415889 3.434152 8.564783 6.971832 2.178175 2.708300 10.515550 9.792098 10.716041 8.466552 1.103695 8.739911 4.807251 10.356590 3.772998 7.941447 2.490675 11.363205 10.166979 11.696129 8.700576 9.053048 0.000000 9.502367 5.380951 6.904231 6.302074 7.006379 4.888499 8.214123 6.734762 4.111890 9.112940 7.783726 4.609941 8.902454 2.731268 8.777251 7.099380 2.181505 3.419653 10.384978 10.060047 10.812924 8.469606 1.104121 7.852559 5.556583 9.768170 2.548927 8.323065 3.735047 11.131343 10.605675 11.841180 8.476598 9.152408 1.786364 0.000000 9.907292 5.781079 7.145450 6.291380 6.880150 4.865653 7.870373 6.749698 4.323711 8.731729 7.710701 4.368873 8.646919 3.053837 8.304301 7.257016 2.177179 3.111752 9.869755 9.463751 10.203855 8.669953 1.107325 7.883473 5.217933 9.484146 3.144553 7.873093 3.239768 10.608978 9.944507 11.164059 8.766056 9.166974 1.781156 1.781007 0.000000 C19H14ClNOS 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 0 325.72739999999976 AuxInfo=1/0/N:23,21,20,19,15,18,13,12,11,14,22,17,10,7,6,8,9,16,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:37ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s5;s2s6;s7;s8;s6;s10s11;s9;s7;s3s4;s14;s12s17;s10;s15;s19s20;s1s16;s17;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2870537 0.1729360 0.1411463 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= 15225 NPrTT= 76768 LenC2= 13154 LenP2D= 41186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.50D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 265 265 265 265 265 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1718.83886680660 -1718.59924112176 0.239625684845 -1718.99733629272 -0.398095170968 -1719.11050434434 -0.113168051613 -1719.22017530311 -0.109670958775 -1719.22682657564 -0.006651272527 -1719.22981841875 -0.002991843113 -1719.23010517627 -0.000286757522 -1719.23015050806 -0.000045331789 -1719.23015355685 -0.000003048791 -1719.23027626894 -0.000122712091 -1719.23027620934 0.000000059606 -1719.23027664196 -0.000000432621 -1719.23027698832 -0.000000346359 -1719.23027707867 -0.000000090357 -1719.23027708338 -0.000000004702 -1719.23027708380 -0.000000000420 -1719.23027708382 -0.000000000023 -1719.23027708387 -0.000000000049 -1719.23027708 19 1.712526908843e+03 -8.228212748084e+03 2.702909493190e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367538. IVT= 247588 IEndB= 247588 NGot= 939524096 MDV= 229554859 LenX= 229554859 LenY= 229479342 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= 37675 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720131127. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 6.96D+02 1.27D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.35D+02 1.34D+00. 111 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 8.50D-01 9.17D-02. 111 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 7.47D-04 2.83D-03. 95 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.63D-07 2.86D-05. 19 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 2.22D-11 4.91D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 4.18D-15 6.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 561 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.911 -14.797 213.056 19.056 37.754 205.813 576.894 -36.390 426.862 74.000 142.955 461.128 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4336.300S Fri Feb 9 11:15:16 2018 -100.68676 -88.11564 -18.75160 -14.06016 -10.02117 -9.97180 -9.96319 -9.96165 -9.96131 -9.95305 -9.94300 -9.93842 -9.93260 -9.92993 -9.92877 -9.92584 -9.92533 -9.92463 -9.92423 -9.91912 -9.91805 -9.91278 -9.90011 -9.16535 -7.71680 -6.99185 -6.97698 -6.97693 -5.73981 -5.73515 -5.72605 -0.96963 -0.89417 -0.81559 -0.79687 -0.77779 -0.77142 -0.74011 -0.72537 -0.70383 -0.69470 -0.67717 -0.66124 -0.64900 -0.61822 -0.59576 -0.57309 -0.57156 -0.55886 -0.53911 -0.51503 -0.49917 -0.48262 -0.46119 -0.45552 -0.44488 -0.44135 -0.42736 -0.41954 -0.41493 -0.40232 -0.40008 -0.39581 -0.38436 -0.38044 -0.37803 -0.36963 -0.36380 -0.36110 -0.35572 -0.34760 -0.34139 -0.33163 -0.32732 -0.32011 -0.31709 -0.31439 -0.30193 -0.28310 -0.26827 -0.25524 -0.24955 -0.24749 -0.24383 -0.22434 -0.21772 -0.21510 -0.19595 -0.09451 -0.06446 -0.05746 -0.04911 -0.04419 -0.02706 -0.01486 -0.00925 0.01384 0.02754 0.07562 0.08008 0.09348 0.09512 0.09711 0.10577 0.10710 0.11480 0.11889 0.12088 0.13390 0.13822 0.14340 0.14764 0.15091 0.15754 0.16385 0.16858 0.17068 0.17464 0.19118 0.19612 0.20610 0.21164 0.21334 0.21738 0.22260 0.23755 0.24142 0.24622 0.25342 0.25721 0.26321 0.26663 0.27371 0.28365 0.28853 0.29300 0.29641 0.30489 0.31215 0.31758 0.32380 0.32900 0.33495 0.34370 0.34659 0.35325 0.35705 0.35800 0.36041 0.36451 0.36579 0.36926 0.37307 0.37449 0.38509 0.39225 0.39661 0.40127 0.40705 0.40832 0.41291 0.41555 0.42258 0.43132 0.43605 0.44758 0.44997 0.46065 0.46369 0.48088 0.48321 0.49035 0.50473 0.50651 0.51240 0.52680 0.53856 0.56093 0.56586 0.56908 0.57747 0.58933 0.60469 0.60606 0.61719 0.62499 0.63111 0.64111 0.65419 0.66155 0.67555 0.69405 0.70350 0.70960 0.71346 0.73218 0.74150 0.75989 0.76383 0.77466 0.78367 0.81535 0.82670 0.84375 0.85345 0.86821 0.88406 0.89240 0.90720 0.91617 0.92727 0.94164 0.95405 0.95855 0.97261 0.97603 0.98391 0.98882 1.01233 1.02361 1.03674 1.05647 1.07727 1.08270 1.11267 1.12123 1.12975 1.16179 1.16964 1.18172 1.19876 1.20823 1.22850 1.24231 1.26374 1.27452 1.30613 1.31408 1.40595 1.44104 1.47366 1.55048 1.68609 5.11966 5.14886 5.24202 5.90583 5.91721 5.92774 7.50326 8.71591 22.25461 22.33018 22.42671 22.45724 22.52612 22.55371 22.56935 22.57528 22.58405 22.60347 22.62348 22.65692 22.66212 22.68230 22.69786 22.71559 22.75399 22.77573 22.78970 31.55074 41.54463 191.77187 217.59733 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 Cl S O N C C C C C 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 -0.016125 0.252120 -0.195105 -0.361861 0.350165 0.507099 0.282191 -0.388140 -0.332172 0.424869 -0.298801 -0.306888 -0.473474 -0.432021 -0.403696 0.229273 0.463734 -0.403550 -0.434517 -0.250567 -0.240058 -0.717755 -0.807060 0.255112 0.264987 0.247082 0.254165 0.272366 0.237043 0.244456 0.236466 0.234934 0.294230 0.315486 0.229119 0.228502 0.238393 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 S O N C C C C C C C C C C C C C C C C C C C -0.016125 0.252120 -0.195105 -0.361861 0.350165 0.507099 0.282191 -0.388140 -0.332172 0.424869 -0.043689 -0.041902 -0.226392 -0.177856 -0.131330 0.229273 0.463734 -0.166507 -0.190061 -0.014101 -0.005124 -0.108039 -0.111046 0.00000 3.34214485e-01 -2.19702759e+00 5.59735811e-01 3.28911099e+02 -1.47969273e+01 2.13055901e+02 1.90563856e+01 3.77539062e+01 2.05812639e+02 -10.8743 -0.0009 -0.0007 0.0020 6.0024 7.9736 14.5399 28.1194 39.0618 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.2202 27.5709 39.0461 60.3790 64.7959 76.5169 89.4055 114.2518 145.2390 169.5169 181.6527 218.7201 230.5271 244.3176 266.0906 311.4653 333.9423 346.2537 369.7247 383.4577 396.2821 429.8183 445.4533 452.6984 502.7809 506.2936 516.4456 525.9847 542.3756 571.8608 589.1665 620.9482 647.9703 663.9432 674.4124 693.1829 720.9952 733.5355 763.5300 783.6883 795.3845 819.2285 829.2535 837.9965 850.6639 875.6723 888.1419 906.7140 916.4548 931.5220 956.0166 959.7441 979.5272 996.3704 999.0943 1028.9786 1039.0071 1048.8792 1084.2995 1134.9706 1137.9270 1153.1514 1158.1420 1172.1531 1179.9224 1213.9016 1226.1098 1239.3987 1259.4141 1269.2135 1279.1039 1299.6471 1356.8659 1368.5768 1393.2207 1398.7437 1402.4689 1415.1603 1424.6513 1427.8740 1445.8399 1471.2512 1473.3194 1482.1937 1508.2592 1568.8131 1577.7111 1588.9807 1608.8822 1623.1072 1628.3540 2978.0497 3050.9922 3060.0313 3088.9476 3127.1294 3127.8261 3134.4256 3135.4671 3136.4654 3138.4391 3151.1415 3160.3606 3167.7277 3181.7778 1.0129 7.9411 5.5827 5.8501 8.2082 6.4318 3.0561 4.3228 4.9834 5.9156 4.4382 5.5256 5.5607 5.5865 7.4368 5.2057 4.7875 6.4363 7.5481 5.7102 7.7690 3.4319 3.6457 4.5012 4.4646 4.1537 4.3874 6.7952 4.2096 3.9032 3.6445 7.2154 6.4327 4.9351 6.3092 6.8818 4.3486 6.6415 1.2666 3.7654 5.0267 1.4450 1.4120 4.5721 6.5254 1.3583 1.5917 5.2395 1.8993 4.9026 1.4104 1.3438 1.4068 1.4253 1.3287 2.3850 2.7769 1.7226 3.4003 2.5021 1.5503 1.3965 1.3269 1.3089 1.1317 1.8141 2.0194 2.1358 2.7092 1.5882 1.7498 2.1462 3.5049 5.6002 3.6071 1.2278 3.8537 3.9834 1.1076 3.4423 2.4115 1.1133 1.0556 3.0074 3.6907 7.1543 7.4222 6.1806 7.0958 9.9028 6.7548 1.0387 1.0564 1.0951 1.0998 1.0878 1.1064 1.0879 1.0914 1.0879 1.0910 1.0948 1.0971 1.1005 1.0953 0.0000 0.0036 0.0050 0.0126 0.0203 0.0222 0.0144 0.0332 0.0619 0.1002 0.0863 0.1557 0.1741 0.1965 0.3102 0.2975 0.3146 0.4546 0.6079 0.4947 0.7188 0.3736 0.4262 0.5435 0.6650 0.6273 0.6894 1.1076 0.7296 0.7521 0.7454 1.6392 1.5913 1.2818 1.6907 1.9483 1.3319 2.1055 0.4351 1.3625 1.8736 0.5714 0.5721 1.8917 2.7821 0.6137 0.7397 2.5379 0.9399 2.5065 0.7595 0.7293 0.7953 0.8337 0.7814 1.4878 1.7662 1.1166 2.3554 1.8990 1.1828 1.0941 1.0486 1.0596 0.9283 1.5750 1.7887 1.9330 2.5318 1.5074 1.6867 2.1358 3.8019 6.1800 4.1252 1.4153 4.4660 4.7002 1.3245 4.1350 2.9701 1.4198 1.3501 3.8927 4.9466 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