Gaussian 09 GINC-KIMIK2026 CBGUSER 000271841 EM64L-G09RevD.01 15-Mar-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 363.11019999999974 0 1 AuxInfo=1/0/N:15,10,23,24,20,21,18,19,16,17,12,25,22,14,13,9,11,8,2,1,7,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:39ClClO1O1O1NNCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s3s7s8;s8;s4s6s7;s5s8;s6;s7;s12;s13;s13;s14;s14;s16;s17;s1s20s21;s18;s19;s2s23s24;s10;s10;s10;s15;s15;s15;s16;s17;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23492.inp" -scrdir="/scratch/" chk=000271841.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 000271841 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 35 35 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 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 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 R41 1 2 3 4 5 6 6 6 7 7 7 8 8 8 10 10 10 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 23 24 24 22 25 9 11 12 8 11 13 9 11 14 9 10 12 26 27 28 15 16 17 18 19 29 30 31 20 32 21 33 23 34 24 35 22 36 22 37 25 38 25 39 1.7232 1.7233 1.2041 1.2029 1.2027 1.4924 1.4168 1.4467 1.4232 1.4623 1.4456 1.561 1.5222 1.5653 1.1 1.0998 1.1 1.4922 1.4068 1.4039 1.4077 1.4076 1.1003 1.105 1.1027 1.3956 1.0898 1.3956 1.0982 1.3953 1.094 1.3949 1.0955 1.3981 1.0909 1.3976 1.0913 1.3969 1.0912 1.3973 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 9 9 11 6 6 6 9 9 10 3 3 7 8 8 8 26 26 27 4 4 6 5 5 8 6 6 16 7 7 18 12 12 12 29 29 30 13 13 20 13 13 21 14 14 23 14 14 24 16 16 22 17 17 22 1 1 20 18 18 25 19 19 25 2 2 23 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 13 13 11 14 14 9 10 12 10 12 12 7 8 8 26 27 28 27 28 28 6 7 7 8 15 15 16 17 17 18 19 19 29 30 31 30 31 31 20 32 32 21 33 33 23 34 34 24 35 35 22 36 36 22 37 37 20 21 21 25 38 38 25 39 39 23 24 24 112.4105 122.0656 121.8805 111.2001 125.1272 123.6637 102.4715 112.5392 111.7755 110.2729 109.3414 110.1721 126.443 126.3226 107.2339 111.7161 111.6365 111.9285 107.9019 106.8161 106.5454 127.4816 125.9915 106.5188 121.7483 123.2713 114.9751 119.8152 118.9626 121.213 119.5496 119.8806 120.5693 111.4307 113.7278 110.9611 106.835 106.4246 107.0663 119.3348 120.6974 119.9564 119.3262 120.1596 120.5096 119.6271 121.0275 119.3423 119.6157 121.0578 119.3203 118.983 120.4707 120.5458 119.066 120.3268 120.6046 118.9228 119.0103 122.0666 119.2213 120.2141 120.5646 119.2451 120.1959 120.559 119.1381 119.141 121.7209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 11 11 11 13 13 13 8 8 13 13 8 8 11 11 11 11 14 14 9 9 14 14 9 9 11 11 6 6 10 10 12 12 6 6 6 9 9 9 12 12 12 6 6 9 9 10 10 5 5 5 8 8 8 6 6 17 17 6 6 16 16 7 7 19 19 7 7 18 18 13 13 32 32 13 13 33 33 14 14 34 34 14 14 35 35 16 16 36 36 17 17 37 37 18 18 38 38 19 19 39 39 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 8 8 8 8 8 8 11 11 11 11 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 9 10 12 9 10 12 4 7 4 7 16 17 16 17 3 8 3 8 4 6 4 6 18 19 18 19 3 7 3 7 3 7 26 27 28 26 27 28 26 27 28 5 15 5 15 5 15 29 30 31 29 30 31 20 32 20 32 21 33 21 33 23 34 23 34 24 35 24 35 22 36 22 36 22 37 22 37 25 38 25 38 25 39 25 39 1 21 1 21 1 20 1 20 2 24 2 24 2 23 2 23 3.6479 -114.7767 120.6239 162.4737 44.049 -80.5504 176.6944 -4.2967 17.824 -163.1671 -104.8193 76.269 52.024 -126.8877 179.3 -0.9163 -1.7584 178.0253 -177.7985 3.1735 3.2416 -175.7864 -18.3287 161.4128 160.4857 -19.7728 178.2293 -1.5547 -61.7575 118.4584 59.5247 -120.2594 168.736 -70.338 48.9987 54.9983 175.9243 -64.739 -65.788 55.138 174.4747 6.4576 -174.3563 119.2054 -61.6085 -119.4513 59.7347 96.3917 -142.7855 -22.0098 -82.7805 38.0424 158.8181 -179.6129 -0.8413 -0.7263 178.0453 -179.9887 0.7852 1.1154 -178.1107 179.5821 0.2223 -0.1575 -179.5173 -179.8093 1.1005 -0.0705 -179.1608 -0.2034 179.5539 -178.9842 0.7731 -0.5635 -179.9802 178.6599 -0.7569 0.209 -179.8429 179.5796 -0.4723 0.2415 -179.7182 179.3476 -0.612 -179.4367 0.7557 0.8062 -179.0015 179.8249 -0.3676 -0.76 179.0474 179.9607 -0.0362 0.0127 -179.9841 179.8117 -0.1914 -0.2288 179.7681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 234 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 39 39 39 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= 17391 NPrTT= 88136 LenC2= 14253 LenP2D= 44528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.97D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00254 0.00350 0.00566 0.00607 0.00750 0.01084 0.01157 0.01540 0.01747 0.01893 0.01999 0.02047 0.02057 0.02081 0.02088 0.02099 0.02119 0.02124 0.02126 0.02130 0.02137 0.02138 0.02141 0.02145 0.02266 0.02337 0.02511 0.03158 0.04368 0.05304 0.05538 0.05871 0.05985 0.07059 0.07438 0.10213 0.13616 0.14633 0.15273 0.15503 0.15679 0.15832 0.15980 0.15982 0.15999 0.16004 0.16026 0.16038 0.16044 0.16084 0.16358 0.18886 0.20437 0.21885 0.22003 0.22833 0.22933 0.23476 0.23837 0.24156 0.24730 0.24926 0.25002 0.25008 0.25152 0.25854 0.26393 0.26688 0.28944 0.29777 0.30668 0.32839 0.32995 0.33220 0.33402 0.33588 0.33627 0.33696 0.33802 0.33874 0.34199 0.34238 0.34343 0.34612 0.34666 0.34687 0.34696 0.34836 0.34963 0.38512 0.39609 0.39743 0.40630 0.41314 0.41600 0.42489 0.43969 0.44734 0.45130 0.45611 0.46089 0.46184 0.46646 0.46869 0.49453 0.52468 0.57140 0.84631 1.02683 1.02969 RFO step: Lambda=-7.11576392D-09. 1 2 0.00058605 0.00000017 0.00000011 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 R41 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 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 D97 D98 D99 D100 D101 3.44302 3.44137 2.37261 2.36481 2.36674 2.79882 2.64610 2.71099 2.64283 2.74641 2.72253 2.93850 2.92185 2.99330 2.08192 2.08146 2.08496 2.86131 2.68726 2.68312 2.67793 2.67729 2.09004 2.09097 2.07957 2.66378 2.06056 2.66308 2.06317 2.66376 2.06323 2.66525 2.06203 2.65836 2.06671 2.65750 2.06629 2.66076 2.06624 2.65986 2.06615 1.95235 2.15926 2.17118 1.94195 2.18219 2.15889 1.78977 1.98930 1.94953 1.90070 1.81644 1.99663 2.23660 2.17802 1.86854 1.90850 1.95964 1.91236 1.90752 1.88740 1.88699 2.24439 2.17204 1.86657 2.09275 2.15530 2.03326 2.10969 2.09944 2.07379 2.08238 2.10285 2.09791 1.93736 1.91704 1.91138 1.86626 1.90761 1.92386 2.10209 2.09638 2.08441 2.10931 2.11649 2.05682 2.09457 2.10233 2.08621 2.09168 2.10270 2.08853 2.08685 2.09287 2.10346 2.08104 2.09782 2.10424 2.08722 2.08275 2.11320 2.07838 2.10001 2.10479 2.08093 2.09859 2.10366 2.08025 2.08010 2.12284 -0.09534 -2.14662 1.84018 3.07520 1.02392 -1.27247 -3.10071 0.06129 0.01169 -3.10948 -2.81199 0.30449 0.36217 -2.80454 3.08469 -0.06412 -0.03835 3.09602 -3.11736 0.00488 0.00597 3.12821 -0.59885 2.53317 2.56353 -0.58764 -3.05446 0.09405 -0.94117 2.20733 1.19530 -1.93938 2.88107 -1.28178 0.81526 0.89482 3.01516 -1.17098 -1.12886 0.99148 3.08852 -0.26942 2.93560 1.64915 -1.42902 -2.56208 0.64294 2.03574 -2.18726 -0.07213 -1.17178 0.88840 3.00353 3.11188 -0.05663 -0.00496 3.10972 -3.10520 0.07344 0.01179 -3.09276 3.13151 0.00321 -0.00054 -3.12884 -3.14047 0.02590 -0.00854 -3.12535 -0.00672 3.13710 -3.12158 0.02224 -0.00680 -3.13386 3.09898 -0.02808 0.00693 -3.13990 3.13535 -0.01148 0.01103 -3.13423 3.12804 -0.01721 -3.13601 0.01195 0.00334 -3.13188 -3.14046 -0.00522 -0.01346 3.12178 3.13747 -0.00439 0.00113 -3.14073 3.13670 -0.00462 -0.00122 3.14064 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 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 0.00001 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 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -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 -0.00001 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00008 0.00007 0.00018 0.00021 0.00020 0.00005 -0.00001 -0.00008 -0.00013 0.00006 -0.00008 0.00020 0.00006 0.00008 0.00008 0.00002 0.00002 -0.00010 -0.00005 -0.00005 0.00001 0.00011 0.00003 0.00004 -0.00003 -0.00008 -0.00008 -0.00015 -0.00015 -0.00011 -0.00011 0.00009 0.00012 0.00010 0.00011 0.00014 0.00012 0.00009 0.00013 0.00011 -0.00012 -0.00012 -0.00010 -0.00010 -0.00008 -0.00008 0.00010 0.00010 0.00011 0.00011 0.00010 0.00011 -0.00009 -0.00010 0.00005 0.00004 0.00010 0.00024 -0.00004 0.00010 -0.00003 0.00001 0.00004 0.00008 0.00004 0.00000 -0.00004 -0.00007 -0.00005 0.00002 -0.00004 0.00002 0.00002 0.00004 -0.00011 -0.00009 -0.00001 0.00001 -0.00005 -0.00003 0.00001 -0.00001 0.00004 0.00002 0.00002 0.00003 -0.00005 -0.00003 0.00000 -0.00002 -0.00002 -0.00004 0.00000 -0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00002 0.00004 -0.00004 -0.00005 -0.00002 -0.00001 0.00000 0.00003 0.00003 0.00004 -0.00005 0.00002 -0.00003 0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00003 0.00003 0.00001 -0.00003 0.00003 -0.00005 0.00001 -0.00010 -0.00002 0.00012 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00008 -0.00008 0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00002 -0.00004 0.00003 -0.00002 0.00002 0.00002 -0.00004 0.00003 0.00003 -0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00009 0.00022 0.00008 0.00053 0.00066 0.00052 0.00017 0.00006 -0.00027 -0.00038 -0.00091 -0.00105 -0.00041 -0.00056 0.00026 0.00026 0.00011 0.00012 -0.00032 -0.00021 -0.00017 -0.00006 -0.00001 -0.00006 -0.00018 -0.00022 -0.00021 -0.00021 -0.00030 -0.00030 -0.00022 -0.00022 0.00021 0.00024 0.00024 0.00027 0.00029 0.00030 0.00030 0.00032 0.00032 -0.00035 -0.00035 -0.00033 -0.00033 -0.00040 -0.00040 0.00038 0.00033 0.00030 0.00038 0.00033 0.00030 -0.00009 -0.00008 0.00006 0.00007 0.00004 0.00011 -0.00010 -0.00003 0.00000 -0.00001 0.00004 0.00003 0.00000 -0.00001 -0.00005 -0.00006 0.00001 0.00002 0.00000 0.00001 0.00007 0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00003 -0.00003 -0.00005 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00003 3.44297 3.44132 2.37260 2.36480 2.36674 2.79885 2.64612 2.71103 2.64278 2.74643 2.72250 2.93853 2.92185 2.99326 2.08192 2.08145 2.08496 2.86128 2.68727 2.68314 2.67792 2.67728 2.09004 2.09097 2.07957 2.66379 2.06055 2.66307 2.06316 2.66376 2.06323 2.66525 2.06204 2.65834 2.06671 2.65751 2.06629 2.66076 2.06624 2.65987 2.06615 1.95231 2.15926 2.17121 1.94197 2.18220 2.15886 1.78980 1.98925 1.94954 1.90060 1.81642 1.99675 2.23661 2.17802 1.86853 1.90853 1.95963 1.91236 1.90753 1.88736 1.88700 2.24446 2.17196 1.86658 2.09276 2.15528 2.03327 2.10975 2.09943 2.07374 2.08239 2.10284 2.09792 1.93739 1.91701 1.91140 1.86622 1.90764 1.92385 2.10211 2.09639 2.08437 2.10934 2.11652 2.05675 2.09457 2.10232 2.08622 2.09168 2.10272 2.08852 2.08688 2.09285 2.10346 2.08105 2.09782 2.10422 2.08724 2.08277 2.11316 2.07838 2.10000 2.10479 2.08094 2.09859 2.10365 2.08025 2.08010 2.12283 -0.09525 -2.14640 1.84026 3.07573 1.02458 -1.27195 -3.10055 0.06135 0.01142 -3.10986 -2.81289 0.30344 0.36175 -2.80510 3.08495 -0.06386 -0.03824 3.09614 -3.11768 0.00467 0.00580 3.12815 -0.59886 2.53311 2.56335 -0.58786 -3.05466 0.09384 -0.94147 2.20703 1.19508 -1.93960 2.88128 -1.28155 0.81550 0.89510 3.01545 -1.17069 -1.12856 0.99179 3.08884 -0.26978 2.93525 1.64882 -1.42934 -2.56249 0.64254 2.03612 -2.18693 -0.07182 -1.17141 0.88873 3.00383 3.11179 -0.05671 -0.00490 3.10978 -3.10515 0.07355 0.01169 -3.09279 3.13150 0.00320 -0.00050 -3.12880 -3.14047 0.02589 -0.00859 -3.12541 -0.00671 3.13712 -3.12158 0.02225 -0.00673 -3.13381 3.09900 -0.02809 0.00692 -3.13990 3.13535 -0.01148 0.01104 -3.13422 3.12807 -0.01719 -3.13603 0.01192 0.00331 -3.13193 -3.14048 -0.00523 -0.01345 3.12180 3.13746 -0.00442 0.00111 -3.14076 3.13671 -0.00460 -0.00120 3.14067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.002957 0.000586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.719741e-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 R41 1 2 3 4 5 6 6 6 7 7 7 8 8 8 10 10 10 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 23 24 24 22 25 9 11 12 8 11 13 9 11 14 9 10 12 26 27 28 15 16 17 18 19 29 30 31 20 32 21 33 23 34 24 35 22 36 22 37 25 38 25 39 1.822 1.8211 1.2555 1.2514 1.2524 1.4811 1.4003 1.4346 1.3985 1.4533 1.4407 1.555 1.5462 1.584 1.1017 1.1015 1.1033 1.5141 1.422 1.4198 1.4171 1.4168 1.106 1.1065 1.1005 1.4096 1.0904 1.4092 1.0918 1.4096 1.0918 1.4104 1.0912 1.4067 1.0937 1.4063 1.0934 1.408 1.0934 1.4075 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 9 9 11 6 6 6 9 9 10 3 3 7 8 8 8 26 26 27 4 4 6 5 5 8 6 6 16 7 7 18 12 12 12 29 29 30 13 13 20 13 13 21 14 14 23 14 14 24 16 16 22 17 17 22 1 1 20 18 18 25 19 19 25 2 2 23 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 13 13 11 14 14 9 10 12 10 12 12 7 8 8 26 27 28 27 28 28 6 7 7 8 15 15 16 17 17 18 19 19 29 30 31 30 31 31 20 32 32 21 33 33 23 34 34 24 35 35 22 36 36 22 37 37 20 21 21 25 38 38 25 39 39 23 24 24 111.8613 123.7166 124.3996 111.2654 125.03 123.6955 102.5463 113.9784 111.7 108.902 104.0743 114.3986 128.1477 124.7916 107.0594 109.3489 112.2792 109.5703 109.2928 108.1399 108.1166 128.5938 124.4487 106.9466 119.9057 123.4897 116.4974 120.8762 120.2889 118.8196 119.3118 120.4843 120.2016 111.0025 109.8381 109.514 106.9286 109.2979 110.2292 120.4409 120.1135 119.4279 120.8546 121.2658 117.8469 120.0099 120.4546 119.5312 119.8446 120.4761 119.6642 119.5678 119.9127 120.5194 119.2346 120.1961 120.564 119.5889 119.333 121.0772 119.0823 120.3214 120.5956 119.2285 120.2406 120.5306 119.1894 119.1809 121.6297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 11 11 11 13 13 13 8 8 13 13 8 8 11 11 11 11 14 14 9 9 14 14 9 9 11 11 6 6 10 10 12 12 6 6 6 9 9 9 12 12 12 6 6 9 9 10 10 5 5 5 8 8 8 6 6 17 17 6 6 16 16 7 7 19 19 7 7 18 18 13 13 32 32 13 13 33 33 14 14 34 34 14 14 35 35 16 16 36 36 17 17 37 37 18 18 38 38 19 19 39 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 8 8 8 8 8 8 11 11 11 11 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 9 10 12 9 10 12 4 7 4 7 16 17 16 17 3 8 3 8 4 6 4 6 18 19 18 19 3 7 3 7 3 7 26 27 28 26 27 28 26 27 28 5 15 5 15 5 15 29 30 31 29 30 31 20 32 20 32 21 33 21 33 23 34 23 34 24 35 24 35 22 36 22 36 22 37 22 37 25 38 25 38 25 39 25 39 1 21 1 21 1 20 1 20 2 24 2 24 2 23 2 -5.4628 -122.9922 105.4344 176.1958 58.6665 -72.907 -177.6579 3.5119 0.6701 -178.1601 -161.1151 17.4459 20.7506 -160.6884 176.7397 -3.674 -2.1972 177.3891 -178.6117 0.2795 0.3419 179.2331 -34.3116 145.14 146.8792 -33.6692 -175.0074 5.3888 -53.9252 126.4709 68.4856 -111.1183 165.0729 -73.4408 46.7109 51.2697 172.756 -67.0924 -64.6789 56.8074 176.9591 -15.4366 168.1977 94.4891 -81.8766 -146.7965 36.8378 116.6396 -125.3207 -4.1327 -67.1381 50.9016 172.0896 178.2975 -3.2446 -0.2842 178.1736 -177.9147 4.2076 0.6756 -177.2021 179.4221 0.184 -0.031 -179.2691 -179.936 1.4838 -0.4893 -179.0695 -0.3848 179.7425 -178.8532 1.2742 -0.3897 -179.5569 177.5586 -1.6086 0.397 -179.9029 179.6421 -0.6578 0.6319 -179.5779 179.2237 -0.9861 -179.6803 0.6846 0.1916 -179.4435 -179.935 -0.299 -0.7709 178.8651 179.7639 -0.2515 0.0647 -179.9507 179.7196 -0.2649 -0.0699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 363.11019999999974 AuxInfo=1/0/N:15,10,23,24,20,21,18,19,16,17,12,25,22,14,13,9,11,8,2,1,7,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:39ClClO1O1O1NNCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s3s7s8;s8;s4s6s7;s5s8;s6;s7;s12;s13;s13;s14;s14;s16;s17;s1s20s21;s18;s19;s2s23s24;s10;s10;s10;s15;s15;s15;s16;s17;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.427472 0.000000 9.256677 6.777800 0.000000 6.713891 6.762395 4.651032 0.000000 6.797907 9.654744 4.130199 4.736226 0.000000 5.932185 8.145618 3.554150 2.351210 2.778895 0.000000 8.097195 5.941943 2.347625 2.377496 4.114526 2.307318 0.000000 6.842131 8.272628 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0.55492 0.90468 0.86609 0.85454 0.00840 0.21680 0.19521 1.17433 0.81405 0.75240 0.54514 0.91336 0.96020 0.76429 -0.00021 0.17610 0.22784 1.17433 0.81404 0.75262 0.55395 0.95081 0.92632 0.76001 0.06478 0.10096 0.22800 1.17435 0.81406 0.75204 0.51891 0.90204 0.86937 0.86180 -0.03611 0.20014 0.14758 1.17435 0.81405 0.75163 0.52301 0.93537 0.84067 0.85637 0.12276 0.06785 0.12359 1.17438 0.81397 0.75575 0.61829 0.81507 0.87480 0.90646 -0.04127 0.11957 0.12774 1.17434 0.81404 0.75123 0.52644 0.94089 0.91599 0.77603 0.09852 -0.00323 0.22725 1.17435 0.81404 0.75132 0.52673 0.91399 0.94352 0.77513 -0.03361 0.12878 0.22730 1.17437 0.81397 0.75524 0.61251 0.80903 0.95496 0.83565 -0.05471 0.01157 0.25066 0.50887 0.22572 0.50906 0.23857 0.50937 0.24552 0.50339 0.24399 0.49879 0.19883 0.50417 0.23871 0.51543 0.23039 0.50229 0.18426 0.50754 0.20333 0.50479 0.19719 0.51291 0.22933 0.51282 0.22714 0.51299 0.22980 0.51280 0.22913 -1.2910 -2.7602 -2.8447 4.1687 -174.2329 -151.2059 -159.1784 3.5991 4.7293 -3.0201 -12.6938 10.3331 2.3607 3.5991 4.7293 -3.0201 -3.9981 -78.3306 -5.8872 13.6646 -68.0063 12.4361 -12.8264 -10.5516 -15.8278 -7.4045 -14727.4006 -2901.9596 -632.7624 84.6105 -312.3343 237.4605 -33.4275 -183.4535 1.4437 -2813.2955 -2428.7052 -629.5052 -28.9365 21.5845 19.8998 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 0 363.11019999999974 AuxInfo=1/0/N:15,10,23,24,20,21,18,19,16,17,12,25,22,14,13,9,11,8,2,1,7,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:39ClClO1O1O1NNCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s3s7s8;s8;s4s6s7;s5s8;s6;s7;s12;s13;s13;s14;s14;s16;s17;s1s20s21;s18;s19;s2s23s24;s10;s10;s10;s15;s15;s15;s16;s17;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.786777 0.000000 9.471583 6.896151 0.000000 6.944275 6.848754 4.717636 0.000000 7.043908 9.110678 3.945150 4.369598 0.000000 6.080320 8.256320 3.584335 2.390159 2.790678 0.000000 8.294448 6.064479 2.387767 2.394948 3.672119 2.293305 0.000000 6.998219 8.367406 2.494461 3.605351 2.460843 1.481074 2.376930 0.000000 8.369484 6.952941 1.255534 3.545870 3.224942 2.368997 1.398523 1.554988 0.000000 7.043727 9.284696 3.018632 4.696786 3.718289 2.538804 3.512015 1.546178 2.523171 0.000000 6.980666 6.985917 3.574323 1.251405 3.477587 1.400254 1.453337 2.387207 2.354231 3.550406 0.000000 7.281564 9.017313 3.052742 4.521407 1.252424 2.537212 3.339620 1.583986 2.474862 2.631170 3.401674 0.000000 4.646225 9.492820 4.937729 2.998449 3.302283 1.434592 3.682840 2.571080 3.765831 3.179598 2.507697 3.279438 0.000000 9.530348 4.623859 3.007466 2.965185 4.832703 3.677135 1.440700 3.781111 2.518840 4.822133 2.551670 4.603628 5.004271 0.000000 8.280266 9.738059 3.248089 5.946938 2.440068 3.906495 4.418574 2.634715 3.238971 3.027289 4.767559 1.514137 4.605442 5.552056 0.000000 4.112186 9.694035 6.026479 2.892794 4.536485 2.484770 4.378902 3.843400 4.804456 4.368512 2.986951 4.653650 1.422038 5.495614 6.018323 0.000000 4.106637 10.705931 5.488882 4.370779 3.252288 2.475617 4.738552 2.996114 4.472570 3.288000 3.763752 3.214935 1.419846 6.136385 4.276557 2.446376 0.000000 10.691099 4.104914 2.987515 4.264605 5.202083 4.711625 2.466330 4.473692 3.021246 5.511484 3.760274 4.966369 6.098465 1.417100 5.634891 6.746856 7.081977 0.000000 9.755717 4.106316 4.290028 2.921275 5.947347 4.361656 2.480676 4.804455 3.724401 5.729973 3.048088 5.794661 5.501180 1.416759 6.851089 5.644232 6.794010 2.456683 0.000000 2.798142 11.034641 7.322161 4.211214 5.456362 3.772966 5.779344 5.009662 6.124086 5.343715 4.389150 5.651448 2.457718 6.901233 6.931692 1.409612 2.820810 8.147119 7.001514 0.000000 2.794204 11.935779 6.886213 5.339822 4.450459 3.769376 6.058286 4.393851 5.867918 4.501150 4.953653 4.542494 2.460547 7.423716 5.488007 2.828356 1.409240 8.428754 7.959798 2.449271 0.000000 1.821965 12.071226 7.678130 5.261518 5.411868 4.258447 6.479997 5.217444 6.557328 5.384231 5.190075 5.595050 2.824262 7.738183 6.697544 2.433708 2.428863 8.883178 8.035277 1.406743 1.406289 0.000000 11.918847 2.792835 4.255883 5.224269 6.536301 6.027600 3.758865 5.870340 4.403255 6.856938 4.950744 6.360614 7.383043 2.448120 6.979798 7.902603 8.431822 1.409601 2.834806 9.299079 9.754955 10.127809 0.000000 11.085115 2.792324 5.255790 4.195418 7.141140 5.757102 3.767677 6.126812 4.913826 7.036489 4.431726 7.025821 6.896247 2.446466 7.994635 6.982389 8.190179 2.831523 1.410391 8.311101 9.351129 9.390729 2.458110 0.000000 12.078537 1.821095 5.223066 5.176392 7.376139 6.445322 4.243390 6.554707 5.166810 7.503661 5.200440 7.247648 7.706143 2.802764 8.032003 7.984930 8.899664 2.428765 2.430855 9.352431 10.146900 10.334931 1.408013 1.407535 0.000000 8.055195 9.329324 2.677685 5.509207 4.135305 3.456280 3.917982 2.175587 2.676402 1.101705 4.304419 2.908714 4.236335 5.077267 2.777159 5.454767 4.259393 5.517598 6.106922 6.440826 5.462628 6.430363 6.823415 7.311905 7.602706 0.000000 6.329605 10.320824 4.034909 5.250399 3.865642 2.943899 4.417466 2.212510 3.502363 1.101459 4.190875 2.892101 3.093034 5.792066 3.195819 4.291635 2.755685 6.517974 6.661617 5.015661 3.782498 4.793065 7.885515 8.006915 8.524861 1.796894 0.000000 7.086190 9.048796 3.359964 4.507172 4.560986 2.705791 3.516422 2.179635 2.812165 1.103315 3.492401 3.572373 3.309305 4.715426 4.095922 4.219104 3.702633 5.569255 5.398293 5.216044 4.804919 5.448431 6.829936 6.694834 7.299531 1.785480 1.785017 0.000000 7.954693 10.597818 3.877464 6.469093 3.145248 4.220204 5.077378 2.964510 3.848833 2.822942 5.285103 2.171695 4.686970 6.304915 1.106001 6.101369 4.115683 6.508736 7.535820 6.872310 5.189144 6.476557 7.869764 8.739756 8.867144 2.531727 2.677385 3.913625 0.000000 9.134489 9.146473 2.524153 6.112803 3.176705 4.240399 4.224947 2.823630 2.919626 3.099286 4.890430 2.157328 5.179283 5.187627 1.106493 6.555688 5.064969 5.094596 6.533306 7.590775 6.347455 7.490206 6.379657 7.579967 7.496562 2.534556 3.557946 4.051159 1.777707 0.000000 8.719747 10.193446 4.053203 6.588828 2.573908 4.683557 5.149601 3.563467 4.086046 4.103380 5.480221 2.148675 5.294015 6.190634 1.100461 6.687274 4.859269 6.128477 7.524428 7.532362 5.970032 7.215920 7.416772 8.606065 8.542129 3.868019 4.177653 5.176718 1.799642 1.810362 0.000000 4.962923 8.924209 6.039727 2.208475 5.014270 2.721294 4.095567 4.171278 4.806587 4.803738 2.686264 5.136431 2.183363 4.995544 6.553557 1.090401 3.438613 6.328077 4.905484 2.164801 3.918518 3.419012 7.362563 6.179764 7.280498 5.848509 4.943511 4.498174 6.753040 6.959158 7.249844 0.000000 4.942237 10.806715 5.071473 4.911151 2.719781 2.728353 4.776874 2.690265 4.223463 2.920780 4.086571 2.517872 2.194776 6.202892 3.340806 3.447512 1.091780 6.969682 7.056101 3.911544 2.148328 3.405348 8.361946 8.433356 8.991087 3.708398 2.304434 3.627747 3.100651 4.216582 3.884349 4.359264 0.000000 10.742411 4.959895 2.448119 4.769578 4.709568 4.723273 2.694292 4.191721 2.762836 5.224626 4.042789 4.412356 6.127221 2.183725 4.864604 6.973696 6.927170 1.091813 3.448076 8.349383 8.312372 8.928580 2.167069 3.923309 3.417974 5.084430 6.201204 5.475832 5.792925 4.254837 5.273099 6.716649 6.650849 0.000000 9.022066 4.961005 4.782325 2.360663 6.067398 4.082271 2.717930 4.799388 4.009873 5.634557 2.778148 5.936389 5.022396 2.183121 7.112750 4.935496 6.392408 3.447665 1.091182 6.235050 7.444032 7.363147 3.925909 2.168691 3.419726 6.174516 6.473158 5.175892 7.692247 6.914045 7.845809 4.090362 6.808315 4.354104 0.000000 2.932952 11.349967 8.186614 4.634928 6.440041 4.654560 6.475675 5.969824 6.970252 6.304369 5.052303 6.677631 3.447360 7.468741 7.991711 2.172704 3.914449 8.772073 7.377259 1.093654 3.439960 2.176600 9.834587 8.610486 9.744751 7.406025 6.022864 6.063049 7.953727 8.619890 8.593467 2.490828 5.005028 9.078406 6.511640 0.000000 2.927262 12.864073 7.485778 6.369841 4.874382 4.648689 6.912010 5.036799 6.567529 5.006275 5.904478 4.952017 3.450313 8.308630 5.661854 3.921733 2.175221 9.230148 8.934822 3.440078 1.093433 2.176480 10.586954 10.329110 11.063300 5.850860 4.131061 5.430957 5.221264 6.600237 6.033836 5.011803 2.469405 9.016041 8.468705 4.343300 0.000000 12.827357 2.925493 4.727318 6.233285 7.067031 6.882108 4.640793 6.573741 5.085662 7.540485 5.892080 6.891506 8.259964 3.441500 7.334795 8.866006 9.225013 2.176862 3.928192 10.260743 10.574579 11.028035 1.093405 3.447102 2.178348 7.382752 8.569253 7.599853 8.265691 6.657333 7.667673 8.376898 9.060012 2.499790 5.019285 10.834604 11.355031 0.000000 11.429783 2.923630 6.258808 4.660469 8.036286 6.460216 4.653917 6.975974 5.855150 7.828204 5.109872 7.952985 7.479606 3.439739 8.982433 7.375140 8.832336 3.924856 2.176671 8.632852 9.909160 9.807608 3.446687 1.093358 2.177187 8.168616 8.766769 7.384860 9.689591 8.600072 9.617857 6.469442 9.177014 5.016636 2.501139 8.801746 10.927732 4.347079 0.000000 0.3901047 0.0835083 0.0719020 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= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 17391 NPrTT= 88136 LenC2= 14218 LenP2D= 44332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.22D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 267 267 267 267 267 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1947.58212051603 -1947.27417044455 0.307950071482 -1947.95045952720 -0.676289082650 -1948.06883702694 -0.118377499747 -1948.11088615576 -0.042049128819 -1948.13022138442 -0.019335228658 -1948.13180878640 -0.001587401982 -1948.13187067671 -0.000061890306 -1948.13189535604 -0.000024679337 -1948.13208445871 -0.000189102666 -1948.13208961603 -0.000005157324 -1948.13208498844 0.000004627599 -1948.13209131180 -0.000006323361 -1948.13209147748 -0.000000165686 -1948.13209147979 -0.000000002310 -1948.13209148030 -0.000000000503 -1948.13209148033 -0.000000000037 -1948.13209148025 0.000000000087 -1948.13209148 18 1.941930811944e+03 -9.310009908602e+03 3.056538262381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 939524096 MDV= 939346003 LenX= 939346003 LenY= 939259126 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. -5.07908294e-01 -1.08595987e+00 -1.11917943e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 8 7 7 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 -0.042561317 0.018947579 -0.002831830 0.044806082 0.013253167 0.003405273 0.041582545 -0.059336240 -0.025601174 0.000493066 0.067451820 0.020393140 -0.037831774 0.013923680 0.065534634 0.011305737 0.000170767 -0.009512664 -0.005433900 -0.005339639 0.000312494 0.006893208 0.013264657 0.010905848 -0.039327070 0.067012945 0.025840864 -0.006201143 -0.004080128 -0.015660448 -0.011256539 -0.073542342 -0.019540772 0.038280820 -0.010586768 -0.057226182 0.015137093 -0.005288429 0.005949196 -0.016744049 -0.004708801 -0.001600789 0.009366303 -0.023383243 -0.000011425 0.005341650 -0.000521731 -0.001075044 0.000661053 -0.006849594 0.008430777 -0.002171166 -0.012048448 0.000746797 -0.008605853 0.010263841 -0.001990444 0.000766607 0.005970234 -0.005645281 -0.004843516 -0.003176780 0.003899107 0.021107552 -0.009657751 0.001366018 0.002999935 -0.005002532 0.000026434 0.000425605 0.005366620 0.000548879 -0.021894582 -0.006225541 -0.001714339 0.001719805 -0.002160024 0.001400201 -0.002964656 -0.000464720 0.001938355 0.002637017 0.003433342 0.000320423 -0.003590081 0.000654726 -0.003682085 -0.002319901 0.004082521 -0.001762581 -0.003291990 0.002323340 0.002514054 0.002750351 0.000433246 -0.001554529 0.000612472 0.004186019 -0.003934270 0.000345771 0.003317274 -0.000126988 0.002449889 -0.003721915 0.000154861 -0.001180092 0.001449837 -0.001181829 -0.001727269 0.000085886 0.000784071 0.001510683 -0.000861980 0.000186953 0.000751653 0.001365107 -0.000005708 0.073542342 0.019108022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1948.15849236965 -1948.15851279062 -0.000020420970 -1948.15851258206 0.000000208556 -1948.15851290291 -0.000000320848 -1948.15851292195 -0.000000019041 -1948.15851292879 -0.000000006841 -1948.15851292904 -0.000000000253 -1948.15851292900 0.000000000043 -1948.15851292906 -0.000000000061 -1948.15851293 9 1.940703474344e+03 -9.267411984705e+03 3.035698718266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 939524096 MDV= 939346003 LenX= 939346003 LenY= 939259126 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -100.710608 -100.709150 -18.793764 -18.789711 -18.777651 -14.093782 -14.082515 -10.067316 -10.051098 -10.029381 -10.007523 -9.980244 -9.979361 -9.979330 -9.975588 -9.934902 -9.934335 -9.934069 -9.933699 -9.933572 -9.932760 -9.931618 -9.930821 -9.926544 -9.924663 -9.189617 -9.188154 -7.015401 -7.013937 -7.001679 -7.001246 -7.000171 -6.999831 -1.022187 -0.994757 -0.992239 -0.933342 -0.892653 -0.823370 -0.818045 -0.783079 -0.769076 -0.755894 -0.711522 -0.706860 -0.705596 -0.695102 -0.678311 -0.644720 -0.615198 -0.607684 -0.581745 -0.576936 -0.557165 -0.540056 -0.534890 -0.502547 -0.497964 -0.472465 -0.454365 -0.451432 -0.443545 -0.439116 -0.436117 -0.423826 -0.417528 -0.414235 -0.413366 -0.411104 -0.404917 -0.400929 -0.395902 -0.388875 -0.385291 -0.379524 -0.374965 -0.364676 -0.362742 -0.360034 -0.354265 -0.352759 -0.344338 -0.340361 -0.335878 -0.316752 -0.310328 -0.276447 -0.276140 -0.274985 -0.270442 -0.268557 -0.252537 -0.250043 -0.246548 -0.237607 -0.226556 -0.211623 -0.112107 -0.081402 -0.072471 -0.061844 -0.061041 -0.047217 -0.021329 -0.020193 -0.007599 0.048666 0.053755 0.069175 0.072710 0.079661 0.083400 0.087893 0.090836 0.105351 0.107186 0.113607 0.116576 0.125737 0.126933 0.135742 0.138262 0.143684 0.145356 0.153315 0.155317 0.157376 0.165932 0.175486 0.180769 0.189123 0.196251 0.201543 0.206233 0.209596 0.220958 0.227680 0.235117 0.242357 0.249821 0.253935 0.259848 0.271178 0.278541 0.280231 0.285399 0.287850 0.290444 0.297995 0.303867 0.317984 0.319814 0.327461 0.330028 0.331650 0.338046 0.341900 0.347459 0.350713 0.352216 0.362924 0.366832 0.369923 0.372719 0.373594 0.381977 0.385037 0.390179 0.393290 0.400017 0.404482 0.404965 0.410906 0.417696 0.425959 0.433902 0.439369 0.443666 0.454366 0.462335 0.472072 0.477431 0.486818 0.493200 0.501382 0.502219 0.514603 0.532185 0.539570 0.549956 0.558996 0.571452 0.591444 0.591585 0.599188 0.604352 0.609442 0.611560 0.618852 0.630086 0.654771 0.675574 0.681245 0.684448 0.687997 0.704690 0.715242 0.721884 0.729151 0.748985 0.758720 0.766823 0.775011 0.785530 0.790942 0.818319 0.829154 0.843694 0.855316 0.858450 0.880758 0.884837 0.909775 0.916267 0.935825 0.944911 0.950042 0.957432 0.963337 0.968587 0.981520 0.986675 0.993562 1.005074 1.018080 1.034350 1.045230 1.058850 1.072818 1.088827 1.106581 1.117694 1.123421 1.143500 1.162883 1.181239 1.206928 1.232645 1.237617 1.278678 1.288367 1.311626 1.337013 1.384356 1.422390 1.460501 1.466831 1.538988 1.677607 1.703118 1.732834 5.867700 5.869198 5.899410 5.901193 5.902578 5.904120 8.798010 8.808697 22.246259 22.297407 22.368094 22.401254 22.500514 22.503261 22.514292 22.548977 22.550803 22.578487 22.599693 22.607254 22.613138 22.626252 22.673141 22.685369 22.750704 22.758205 31.477405 31.536874 41.521124 41.529535 41.540581 217.699590 217.711282 137.016887 137.016891 29.116215 29.116615 29.116750 22.043720 22.044624 15.957831 15.954752 15.955941 15.956863 15.957009 15.955477 15.957772 15.956351 15.954028 15.954391 15.954418 15.954413 15.954763 15.954406 15.954577 15.955571 15.954078 15.954119 21.398099 21.398113 20.479040 20.479064 20.497525 20.497663 20.497579 20.497609 2.190960 2.608701 2.650991 2.323875 2.016058 1.792200 1.935520 2.186072 2.244088 1.844225 1.935086 1.621932 1.604395 1.565829 2.135925 1.671354 1.887142 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97461 1.01032 1.08841 0.92756 1.78446 1.80057 1.80249 0.22870 0.22743 0.22788 0.69090 0.89614 0.91407 0.61384 0.91666 0.98030 0.74383 1.22402 0.97463 1.01032 1.08891 0.92762 1.78338 1.80176 1.80236 0.22878 0.22736 0.22781 0.67717 0.91107 0.91325 0.59137 0.93881 0.97436 1.13253 0.85912 0.97578 0.86153 1.23345 1.11009 1.03159 0.34534 0.28698 0.36103 1.13251 0.85916 0.97487 0.85818 1.30040 1.03190 1.05202 0.41565 0.22788 0.37409 1.13257 0.85907 0.98174 0.86423 0.95080 1.31257 1.09610 0.33606 0.39442 0.23054 1.15912 0.83104 0.80973 0.76293 0.96316 0.95720 1.17829 0.13202 0.09441 0.41075 1.15919 0.83095 0.82166 0.75443 0.97482 0.99122 1.12421 0.15672 0.09393 0.41577 1.17438 0.81378 0.72619 0.60805 0.88034 0.78217 0.90104 0.05486 -0.06251 0.04624 1.17448 0.81392 0.78208 0.27553 0.90110 0.83874 0.75589 0.10008 0.11236 0.14666 1.17420 0.81428 0.72236 0.73326 0.93317 0.94103 0.84846 0.20250 0.22080 0.13697 1.17445 0.81428 0.79126 0.12584 0.83831 0.86606 0.79732 0.15954 0.05181 0.14832 1.17471 0.81375 0.79581 0.36510 0.65844 0.91989 0.84877 0.16376 0.02473 0.04860 1.17436 0.81412 0.76467 0.29629 0.81496 0.93801 0.82676 -0.06849 -0.21951 0.18955 1.17434 0.81414 0.76180 0.30434 0.79512 0.94082 0.84871 -0.10241 -0.17474 0.15432 1.17416 0.81428 0.72450 0.72864 0.93587 0.85820 0.95534 0.21409 0.13479 0.23435 1.17435 0.81405 0.75252 0.56095 0.94754 0.91393 0.76479 0.08795 0.07999 0.23620 1.17432 0.81405 0.75256 0.52213 0.90870 0.93533 0.78946 0.00778 0.16791 0.24380 1.17437 0.81405 0.75510 0.54612 0.90704 0.94009 0.77277 0.02069 0.18328 0.21584 1.17437 0.81405 0.75573 0.54848 0.93209 0.91241 0.77432 0.08524 0.10825 0.22831 1.17438 0.81406 0.75298 0.53970 0.90206 0.94744 0.76767 -0.05289 0.13960 0.22748 1.17437 0.81405 0.75072 0.54764 0.93694 0.91026 0.77365 0.12730 -0.01960 0.23094 1.17449 0.81399 0.74898 0.65583 0.77724 0.92709 0.83387 -0.04485 -0.01588 0.24875 1.17437 0.81408 0.75293 0.53432 0.92745 0.90212 0.78958 0.08151 0.01288 0.21688 1.17437 0.81408 0.75317 0.53240 0.90166 0.93105 0.78633 -0.02992 0.13701 0.20481 1.17451 0.81398 0.75150 0.65468 0.76535 0.93052 0.83588 -0.03651 0.00543 0.22234 0.50711 0.23087 0.51009 0.24438 0.50710 0.24635 0.50311 0.25228 0.49810 0.21261 0.50433 0.23645 0.50733 0.19811 0.51901 0.23905 0.51085 0.21380 0.50944 0.20857 0.51093 0.23087 0.51153 0.23166 0.51070 0.22965 0.51072 0.22972 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 Cl Cl O O O N N 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 -0.052217 -0.046806 -0.197430 -0.226668 -0.158114 -0.298653 -0.322898 0.075460 0.099153 -0.727043 0.232802 0.186442 0.469273 0.483558 -0.774241 -0.332267 -0.316041 -0.329348 -0.333255 -0.212495 -0.246258 -0.119496 -0.206107 -0.204965 -0.117682 0.262025 0.245529 0.246557 0.244607 0.289290 0.259219 0.294559 0.241949 0.275349 0.281994 0.258195 0.256812 0.259656 0.259554 0.00000 -4.83093963e-01 -1.27237784e+00 -1.14211881e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2279 -3.2341 -2.9030 4.5160 -178.4509 -146.6404 -165.7438 9.4872 6.0735 -3.8958 -14.8392 16.9713 -2.1321 9.4872 6.0735 -3.8958 2.7340 -70.9201 -8.1579 -15.5267 -95.9485 9.0558 9.1997 -17.4115 -3.1159 -24.6694 -15598.4130 -2829.9949 -588.7553 230.3008 -91.9508 198.6710 -75.7914 -86.0520 14.5411 -2837.2310 -2576.3921 -626.4065 -73.4988 -15.7036 39.6833 0 -1948.1585129 5.741E-9 6.989E-6 -11.0325729,12.6177659,-1.585193,7.0534789,4.5155098,-2.896408 C01 [X(C18H14Cl2N2O3)] -0.483094 -1.2723778 -1.1421188 @ 0.000007888 -0.000007791 -0.000008597 -0.000013461 0.000001047 0.000007072 -0.000000520 0.000006804 0.000010105 0.000009497 -0.000009119 0.000005348 -0.000005833 -0.000001644 0.000008790 -0.000000742 -0.000012372 -0.000022305 0.000013329 -0.000013684 -0.000002060 -0.000002828 -0.000012780 0.000014067 0.000008932 0.000005143 -0.000001753 0.000003775 0.000002332 -0.000002518 -0.000010863 0.000019436 -0.000003545 0.000016239 0.000000299 -0.000016834 -0.000003325 0.000007059 0.000016474 -0.000006164 0.000000293 0.000006169 0.000000636 0.000004267 0.000005835 0.000000763 -0.000005033 -0.000005782 -0.000001720 -0.000001096 -0.000015656 -0.000000685 0.000005532 0.000001388 -0.000000982 0.000001180 0.000001556 -0.000006531 -0.000004972 -0.000003666 0.000004412 -0.000007842 -0.000005046 -0.000014566 0.000010442 -0.000005325 -0.000003514 0.000002440 0.000005676 -0.000005803 0.000001225 0.000004516 0.000016126 0.000006752 0.000008691 0.000003515 0.000001172 -0.000001090 0.000004228 0.000000736 0.000001597 0.000005604 -0.000003212 -0.000001696 0.000002848 -0.000001668 -0.000003456 -0.000001307 0.000000647 0.000000967 -0.000000483 -0.000000896 -0.000000008 -0.000008649 0.000001199 -0.000002385 -0.000002264 0.000000110 0.000000504 -0.000001696 0.000000019 0.000004112 0.000000257 0.000002283 0.000001222 -0.000002084 -0.000002330 -0.000006881 -0.000001250 -0.000001874 -0.000006459 -0.000001101 0.000003325 0.000006585 -0.000001678 0.000002573 0.000004389 363.11019999999974 AuxInfo=1/0/N:15,10,23,24,20,21,18,19,16,17,12,25,22,14,13,9,11,8,2,1,7,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:39ClClO1O1O1NNCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s3s7s8;s8;s4s6s7;s5s8;s6;s7;s12;s13;s13;s14;s14;s16;s17;s1s20s21;s18;s19;s2s23s24;s10;s10;s10;s15;s15;s15;s16;s17;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000271841 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H14Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.11019999999974 0 1 AuxInfo=1/0/N:15,10,23,24,20,21,18,19,16,17,12,25,22,14,13,9,11,8,2,1,7,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:39ClClO1O1O1NNCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s3s7s8;s8;s4s6s7;s5s8;s6;s7;s12;s13;s13;s14;s14;s16;s17;s1s20s21;s18;s19;s2s23s24;s10;s10;s10;s15;s15;s15;s16;s17;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25605.inp" -scrdir="/scratch/" chk=000271841-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 000271841 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 35 35 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 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 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| 0.000074 0.000020 0.079469 0.019109 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.699773e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2342.8512670662 294 680 294 97 97 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 39 39 39 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 0 363.11019999999974 AuxInfo=1/0/N:15,10,23,24,20,21,18,19,16,17,12,25,22,14,13,9,11,8,2,1,7,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:39ClClO1O1O1NNCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s3s7s8;s8;s4s6s7;s5s8;s6;s7;s12;s13;s13;s14;s14;s16;s17;s1s20s21;s18;s19;s2s23s24;s10;s10;s10;s15;s15;s15;s16;s17;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.786777 0.000000 9.471583 6.896152 0.000000 6.944274 6.848754 4.717636 0.000000 7.043907 9.110679 3.945151 4.369598 0.000000 6.080319 8.256321 3.584336 2.390158 2.790678 0.000000 8.294448 6.064478 2.387767 2.394948 3.672120 2.293306 0.000000 6.998218 8.367407 2.494462 3.605350 2.460843 1.481074 2.376931 0.000000 8.369483 6.952941 1.255534 3.545870 3.224943 2.368998 1.398524 1.554988 0.000000 7.043727 9.284696 3.018632 4.696785 3.718289 2.538804 3.512015 1.546178 2.523170 0.000000 6.980665 6.985918 3.574324 1.251404 3.477587 1.400254 1.453338 2.387207 2.354232 3.550406 0.000000 7.281564 9.017313 3.052742 4.521407 1.252425 2.537213 3.339620 1.583986 2.474862 2.631170 3.401674 0.000000 4.646224 9.492820 4.937729 2.998449 3.302282 1.434591 3.682840 2.571079 3.765830 3.179598 2.507697 3.279438 0.000000 9.530347 4.623859 3.007466 2.965185 4.832703 3.677135 1.440699 3.781111 2.518840 4.822132 2.551671 4.603628 5.004271 0.000000 8.280266 9.738059 3.248089 5.946937 2.440069 3.906495 4.418575 2.634715 3.238972 3.027289 4.767559 1.514137 4.605442 5.552055 0.000000 4.112185 9.694035 6.026480 2.892794 4.536485 2.484771 4.378903 3.843400 4.804457 4.368512 2.986951 4.653651 1.422038 5.495615 6.018324 0.000000 4.106636 10.705931 5.488882 4.370779 3.252288 2.475617 4.738552 2.996114 4.472570 3.288000 3.763752 3.214936 1.419846 6.136385 4.276557 2.446376 0.000000 10.691099 4.104914 2.987516 4.264606 5.202084 4.711626 2.466330 4.473692 3.021246 5.511484 3.760275 4.966369 6.098466 1.417101 5.634892 6.746857 7.081977 0.000000 9.755717 4.106317 4.290028 2.921275 5.947347 4.361656 2.480676 4.804454 3.724401 5.729972 3.048088 5.794661 5.501180 1.416759 6.851089 5.644233 6.794010 2.456683 0.000000 2.798142 11.034642 7.322162 4.211214 5.456361 3.772965 5.779345 5.009662 6.124086 5.343715 4.389149 5.651448 2.457719 6.901234 6.931692 1.409612 2.820810 8.147120 7.001514 0.000000 2.794204 11.935779 6.886213 5.339821 4.450458 3.769376 6.058287 4.393851 5.867918 4.501150 4.953652 4.542494 2.460548 7.423716 5.488008 2.828356 1.409240 8.428755 7.959798 2.449271 0.000000 1.821965 12.071226 7.678131 5.261518 5.411867 4.258447 6.479997 5.217444 6.557328 5.384231 5.190075 5.595050 2.824263 7.738184 6.697544 2.433707 2.428862 8.883178 8.035278 1.406743 1.406288 0.000000 11.918847 2.792835 4.255884 5.224269 6.536301 6.027600 3.758866 5.870341 4.403256 6.856939 4.950745 6.360615 7.383043 2.448120 6.979799 7.902604 8.431823 1.409601 2.834806 9.299080 9.754956 10.127809 0.000000 11.085114 2.792324 5.255790 4.195418 7.141140 5.757101 3.767676 6.126812 4.913826 7.036488 4.431726 7.025821 6.896247 2.446466 7.994635 6.982390 8.190179 2.831523 1.410390 8.311101 9.351129 9.390729 2.458110 0.000000 12.078536 1.821096 5.223066 5.176392 7.376139 6.445322 4.243390 6.554707 5.166810 7.503661 5.200441 7.247648 7.706143 2.802764 8.032003 7.984930 8.899664 2.428765 2.430854 9.352431 10.146900 10.334931 1.408013 1.407535 0.000000 8.055195 9.329325 2.677684 5.509207 4.135304 3.456280 3.917982 2.175587 2.676401 1.101706 4.304419 2.908713 4.236335 5.077266 2.777158 5.454768 4.259393 5.517598 6.106922 6.440827 5.462628 6.430363 6.823415 7.311905 7.602706 0.000000 6.329604 10.320824 4.034909 5.250398 3.865642 2.943899 4.417466 2.212510 3.502363 1.101459 4.190874 2.892101 3.093034 5.792065 3.195819 4.291635 2.755685 6.517974 6.661617 5.015661 3.782498 4.793065 7.885515 8.006915 8.524861 1.796894 0.000000 7.086189 9.048796 3.359964 4.507171 4.560986 2.705791 3.516422 2.179635 2.812164 1.103315 3.492400 3.572372 3.309304 4.715426 4.095922 4.219103 3.702633 5.569256 5.398293 5.216044 4.804918 5.448430 6.829937 6.694834 7.299531 1.785481 1.785017 0.000000 7.954693 10.597819 3.877464 6.469093 3.145248 4.220204 5.077378 2.964510 3.848833 2.822942 5.285102 2.171694 4.686970 6.304914 1.106000 6.101369 4.115682 6.508736 7.535819 6.872310 5.189144 6.476556 7.869765 8.739756 8.867144 2.531727 2.677385 3.913625 0.000000 9.134489 9.146473 2.524153 6.112803 3.176706 4.240400 4.224947 2.823631 2.919626 3.099286 4.890430 2.157328 5.179283 5.187627 1.106492 6.555688 5.064970 5.094596 6.533306 7.590775 6.347456 7.490206 6.379658 7.579967 7.496562 2.534555 3.557947 4.051159 1.777708 0.000000 8.719747 10.193446 4.053203 6.588828 2.573908 4.683557 5.149601 3.563467 4.086046 4.103380 5.480221 2.148675 5.294014 6.190634 1.100461 6.687274 4.859269 6.128477 7.524428 7.532362 5.970032 7.215919 7.416773 8.606064 8.542129 3.868018 4.177652 5.176717 1.799641 1.810362 0.000000 4.962923 8.924209 6.039727 2.208474 5.014270 2.721294 4.095567 4.171278 4.806586 4.803737 2.686263 5.136431 2.183363 4.995544 6.553557 1.090401 3.438613 6.328077 4.905484 2.164802 3.918518 3.419013 7.362563 6.179764 7.280497 5.848509 4.943511 4.498173 6.753040 6.959158 7.249844 0.000000 4.942237 10.806715 5.071473 4.911151 2.719781 2.728353 4.776874 2.690265 4.223463 2.920780 4.086570 2.517872 2.194776 6.202891 3.340806 3.447512 1.091780 6.969682 7.056100 3.911544 2.148329 3.405348 8.361946 8.433355 8.991086 3.708398 2.304434 3.627747 3.100651 4.216582 3.884349 4.359264 0.000000 10.742411 4.959895 2.448119 4.769578 4.709569 4.723273 2.694292 4.191722 2.762837 5.224626 4.042790 4.412357 6.127221 2.183725 4.864604 6.973697 6.927171 1.091814 3.448076 8.349383 8.312373 8.928581 2.167070 3.923309 3.417975 5.084430 6.201204 5.475833 5.792925 4.254838 5.273099 6.716650 6.650849 0.000000 9.022066 4.961005 4.782326 2.360663 6.067399 4.082271 2.717930 4.799388 4.009874 5.634557 2.778149 5.936390 5.022397 2.183122 7.112750 4.935497 6.392408 3.447665 1.091182 6.235051 7.444032 7.363148 3.925909 2.168691 3.419725 6.174517 6.473158 5.175893 7.692247 6.914046 7.845810 4.090362 6.808315 4.354105 0.000000 2.932951 11.349967 8.186614 4.634927 6.440040 4.654559 6.475676 5.969823 6.970252 6.304368 5.052302 6.677631 3.447360 7.468741 7.991710 2.172703 3.914449 8.772073 7.377259 1.093653 3.439959 2.176600 9.834587 8.610486 9.744751 7.406025 6.022863 6.063048 7.953726 8.619889 8.593466 2.490829 5.005027 9.078407 6.511640 0.000000 2.927262 12.864073 7.485779 6.369841 4.874382 4.648689 6.912011 5.036799 6.567529 5.006275 5.904478 4.952017 3.450313 8.308630 5.661854 3.921733 2.175221 9.230149 8.934822 3.440078 1.093433 2.176480 10.586954 10.329109 11.063299 5.850860 4.131061 5.430956 5.221264 6.600238 6.033836 5.011803 2.469405 9.016041 8.468706 4.343299 0.000000 12.827357 2.925493 4.727318 6.233285 7.067032 6.882108 4.640793 6.573741 5.085662 7.540485 5.892081 6.891506 8.259964 3.441500 7.334796 8.866006 9.225014 2.176861 3.928192 10.260743 10.574579 11.028035 1.093405 3.447102 2.178349 7.382752 8.569253 7.599854 8.265691 6.657334 7.667673 8.376898 9.060011 2.499790 5.019285 10.834604 11.355031 0.000000 11.429783 2.923631 6.258808 4.660470 8.036286 6.460216 4.653917 6.975975 5.855150 7.828204 5.109872 7.952985 7.479606 3.439740 8.982434 7.375141 8.832337 3.924857 2.176672 8.632852 9.909160 9.807609 3.446687 1.093359 2.177187 8.168617 8.766769 7.384861 9.689591 8.600073 9.617857 6.469442 9.177014 5.016637 2.501139 8.801747 10.927732 4.347080 0.000000 C18H14Cl2N2O3 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 0 363.11019999999974 AuxInfo=1/0/N:15,10,23,24,20,21,18,19,16,17,12,25,22,14,13,9,11,8,2,1,7,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:39ClClO1O1O1NNCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s3s7s8;s8;s4s6s7;s5s8;s6;s7;s12;s13;s13;s14;s14;s16;s17;s1s20s21;s18;s19;s2s23s24;s10;s10;s10;s15;s15;s15;s16;s17;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3901047 0.0835083 0.0719020 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= 17391 NPrTT= 88136 LenC2= 14218 LenP2D= 44332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.22D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 267 267 267 267 267 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1947.59772301508 -1947.07009756846 0.527625446624 -1947.94706472372 -0.876967155264 -1948.11109194947 -0.164027225752 -1948.13171351113 -0.020621561656 -1948.15602325025 -0.024309739125 -1948.15807686688 -0.002053616627 -1948.15817602605 -0.000099159170 -1948.15821966168 -0.000043635635 -1948.15822315731 -0.000003495624 -1948.15851120064 -0.000288043332 -1948.15851615621 -0.000004955569 -1948.15851252031 0.000003635902 -1948.15851755733 -0.000005037020 -1948.15851775785 -0.000000200525 -1948.15851776397 -0.000000006122 -1948.15851776428 -0.000000000308 -1948.15851776438 -0.000000000095 -1948.15851776432 0.000000000057 -1948.15851776 19 1.940703486440e+03 -9.267411987140e+03 3.035698715869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281944 IEndB= 281944 NGot= 939524096 MDV= 939345523 LenX= 939345523 LenY= 939258646 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523408 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= 710000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 7.21D+02 1.17D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 2.42D+02 2.21D+00. 117 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 8.16D-01 1.23D-01. 117 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.41D-03 4.38D-03. 104 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 3.14D-07 3.56D-05. 22 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 5.13D-11 6.83D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 1.06D-14 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.12D-14 Solved reduced A of dimension 597 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.092 -4.751 241.085 -1.902 -3.185 122.336 618.301 -10.438 510.101 2.032 3.486 221.924 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6003.200S 2018-03-15T12:26:47.000+01:00 -100.71061 -100.70915 -18.79376 -18.78971 -18.77765 -14.09379 -14.08252 -10.06732 -10.05110 -10.02938 -10.00752 -9.98025 -9.97936 -9.97933 -9.97559 -9.93490 -9.93434 -9.93407 -9.93370 -9.93357 -9.93276 -9.93162 -9.93082 -9.92655 -9.92466 -9.18961 -9.18815 -7.01540 -7.01394 -7.00168 -7.00124 -7.00017 -6.99983 -1.02219 -0.99476 -0.99224 -0.93334 -0.89265 -0.82337 -0.81804 -0.78308 -0.76907 -0.75589 -0.71152 -0.70686 -0.70560 -0.69510 -0.67831 -0.64472 -0.61520 -0.60769 -0.58175 -0.57694 -0.55717 -0.54006 -0.53489 -0.50255 -0.49796 -0.47247 -0.45437 -0.45143 -0.44354 -0.43912 -0.43612 -0.42383 -0.41753 -0.41423 -0.41337 -0.41110 -0.40492 -0.40093 -0.39590 -0.38887 -0.38529 -0.37952 -0.37497 -0.36468 -0.36274 -0.36003 -0.35426 -0.35276 -0.34434 -0.34036 -0.33588 -0.31675 -0.31033 -0.27645 -0.27614 -0.27499 -0.27044 -0.26856 -0.25254 -0.25004 -0.24655 -0.23761 -0.22656 -0.21162 -0.11211 -0.08140 -0.07247 -0.06185 -0.06104 -0.04722 -0.02133 -0.02019 -0.00760 0.04867 0.05375 0.06917 0.07271 0.07966 0.08340 0.08789 0.09083 0.10535 0.10719 0.11361 0.11658 0.12573 0.12693 0.13574 0.13826 0.14369 0.14535 0.15331 0.15532 0.15738 0.16593 0.17548 0.18077 0.18912 0.19625 0.20154 0.20623 0.20958 0.22095 0.22767 0.23512 0.24236 0.24982 0.25393 0.25984 0.27117 0.27853 0.28023 0.28540 0.28785 0.29045 0.29799 0.30387 0.31798 0.31981 0.32746 0.33002 0.33165 0.33805 0.34190 0.34746 0.35071 0.35222 0.36292 0.36684 0.36992 0.37273 0.37359 0.38197 0.38505 0.39019 0.39328 0.40001 0.40448 0.40497 0.41090 0.41770 0.42595 0.43390 0.43937 0.44367 0.45436 0.46234 0.47207 0.47742 0.48682 0.49319 0.50138 0.50221 0.51460 0.53219 0.53957 0.54996 0.55899 0.57146 0.59144 0.59158 0.59919 0.60435 0.60944 0.61157 0.61885 0.63009 0.65477 0.67557 0.68124 0.68445 0.68799 0.70470 0.71524 0.72188 0.72915 0.74899 0.75873 0.76682 0.77501 0.78553 0.79096 0.81831 0.82916 0.84369 0.85531 0.85844 0.88076 0.88484 0.90978 0.91626 0.93583 0.94491 0.95004 0.95743 0.96334 0.96858 0.98152 0.98668 0.99356 1.00508 1.01808 1.03435 1.04523 1.05884 1.07282 1.08884 1.10658 1.11770 1.12342 1.14350 1.16288 1.18124 1.20693 1.23264 1.23762 1.27867 1.28837 1.31162 1.33702 1.38435 1.42240 1.46050 1.46683 1.53899 1.67761 1.70312 1.73283 5.86770 5.86919 5.89939 5.90119 5.90257 5.90412 8.79801 8.80870 22.24626 22.29741 22.36809 22.40125 22.50052 22.50326 22.51429 22.54898 22.55080 22.57849 22.59969 22.60725 22.61314 22.62625 22.67314 22.68537 22.75070 22.75820 31.47740 31.53687 41.52112 41.52954 41.54058 217.69959 217.71128 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 Cl Cl O O O N N 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 -0.052205 -0.046814 -0.197445 -0.226658 -0.158089 -0.298547 -0.322912 0.075395 0.099208 -0.727011 0.232705 0.186389 0.469199 0.483603 -0.774224 -0.332213 -0.316071 -0.329358 -0.333239 -0.212473 -0.246259 -0.119503 -0.206130 -0.204981 -0.117649 0.262018 0.245521 0.246550 0.244605 0.289291 0.259224 0.294562 0.241966 0.275339 0.281988 0.258192 0.256813 0.259660 0.259554 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 24 25 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C -0.052205 -0.046814 -0.197445 -0.226658 -0.158089 -0.298547 -0.322912 0.075395 0.099208 0.027078 0.232705 0.186389 0.469199 0.483603 0.018895 -0.037651 -0.074105 -0.054020 -0.051252 0.045719 0.010554 -0.119503 0.053530 0.054573 -0.117649 0.00000 -4.71930026e-01 1.29468565e+00 1.12150244e+00 3.85092183e+02 -4.75144129e+00 2.41085282e+02 -1.90177325e+00 -3.18473327e+00 1.22335710e+02 -6.7006 -2.8375 0.0012 0.0017 0.0017 3.8950 21.8315 24.9905 39.3669 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7019 24.9148 39.3550 46.7490 60.8238 63.1697 72.4799 105.6420 130.5478 150.9669 155.7648 182.9008 185.9988 192.7195 204.5324 219.3997 253.3707 264.3365 284.5153 291.5874 310.8824 331.4055 343.5866 375.5148 397.5645 407.0483 408.0847 410.7888 426.9227 453.7630 475.9711 503.3262 516.5834 543.7625 553.7345 587.1253 623.3768 626.8027 645.4161 678.9735 697.7259 699.8007 701.4107 718.4589 748.2953 772.0961 803.2782 813.7856 814.5931 828.1190 829.9858 890.8330 932.9843 944.5492 953.5510 957.3094 960.2977 983.8150 997.6697 1000.1243 1018.7454 1048.5222 1077.5999 1082.0766 1095.5792 1102.6587 1127.0059 1129.9949 1149.9612 1177.8850 1195.0104 1195.8807 1200.4575 1205.6936 1301.6474 1305.3777 1330.6397 1346.6248 1370.3056 1372.8339 1375.3145 1392.4887 1405.1445 1409.2737 1439.9968 1450.7070 1473.1964 1479.8258 1482.1819 1487.1455 1582.3426 1586.3651 1601.8377 1604.9886 1635.2735 1637.8331 1689.5124 2982.5734 3009.5152 3065.8588 3107.3144 3120.9163 3126.5400 3163.7472 3168.3937 3169.1579 3170.7228 3184.9536 3193.3301 3198.7949 3203.4508 7.2367 5.4051 5.1581 7.3234 7.9238 3.8109 8.7013 10.1387 9.0089 7.2311 6.5329 8.1142 1.0598 5.1142 1.7727 2.9686 4.2027 4.3365 5.3884 4.8048 4.6774 3.8928 6.1256 5.8769 7.5880 5.1195 3.1770 3.1958 7.1207 9.8345 4.3848 3.0828 3.5366 4.2260 4.0814 5.5133 7.0673 7.1811 8.2371 7.1939 5.0354 3.8140 5.8741 6.2006 3.7139 4.9480 1.3391 2.3377 1.4941 1.6684 1.6249 3.9696 1.3535 1.3564 2.0845 1.3743 1.3538 3.7597 3.8503 3.7328 1.7142 5.0262 2.6133 2.6486 2.1497 2.9662 1.4338 1.6333 2.8083 3.4371 1.3329 3.3862 1.1667 3.9922 1.2784 1.3042 5.9501 6.4677 5.8478 1.3157 8.2177 1.2124 3.1691 3.1426 1.0613 1.0616 1.0657 1.5796 1.3455 2.5327 7.6953 7.7994 6.1157 6.1648 10.3799 10.0757 12.1628 1.0373 1.0355 1.0959 1.1001 1.1009 1.1003 1.0885 1.0913 1.0903 1.0906 1.0957 1.0959 1.0961 1.0946 0.0020 0.0020 0.0047 0.0094 0.0173 0.0090 0.0269 0.0667 0.0905 0.0971 0.0934 0.1599 0.0216 0.1119 0.0437 0.0842 0.1590 0.1785 0.2570 0.2407 0.2663 0.2519 0.4261 0.4883 0.7066 0.4998 0.3117 0.3177 0.7647 1.1931 0.5853 0.4601 0.5561 0.7362 0.7373 1.1197 1.6181 1.6623 2.0216 1.9540 1.4443 1.1005 1.7027 1.8858 1.2253 1.7379 0.5091 0.9122 0.5841 0.6741 0.6595 1.8560 0.6942 0.7130 1.1167 0.7421 0.7355 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