Gaussian 09 GINC-KIMIK2029 CBGUSER 000229457 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 321.6724999999998 0 1 AuxInfo=1/0/N:17,18,13,14,20,21,22,23,16,11,12,10,19,24,15,8,9,6,7,5,1,4,2,3/E:(5,6)(7,8)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:36ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7s8;s5;s6;s7;s8;s9;s4s10;s11s15;s13;s14s17;s12;s19;s19;s20;s21;s1s22s23;s10;s11;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31527.inp" -scrdir="/scratch/" chk=000229457.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 000229457 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 35 16 16 14 12 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 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 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 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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 4 4 15 6 7 10 8 11 9 12 9 13 14 15 25 16 26 19 27 17 28 18 29 16 30 18 31 32 20 21 22 33 23 34 24 35 24 36 1.7252 1.2209 1.2208 1.4781 1.4376 1.4874 1.3809 1.4705 1.3869 1.4865 1.3392 1.4352 1.385 1.3848 1.4142 1.0941 1.404 1.089 1.4728 1.0966 1.4081 1.0879 1.4091 1.09 1.3992 1.0965 1.3932 1.0897 1.0905 1.4046 1.4046 1.3966 1.0903 1.3966 1.0903 1.3971 1.0903 1.3971 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 5 5 15 6 6 16 7 7 19 8 8 17 9 9 18 4 4 10 11 11 15 13 13 18 14 14 17 12 12 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 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 23 23 23 24 24 24 3 15 15 7 10 10 8 11 11 9 12 12 9 13 13 8 14 14 15 25 25 16 26 26 19 27 27 17 28 28 18 29 29 10 16 16 15 30 30 18 31 31 17 32 32 20 21 21 22 33 33 23 34 34 24 35 35 24 36 36 22 23 23 124.6744 117.6541 117.6715 109.2614 120.4873 130.2513 107.9931 121.0447 130.9621 105.263 125.2119 129.5251 108.2289 130.7281 121.043 109.2536 130.7041 120.0423 117.7036 122.4689 119.8275 118.6303 121.1435 120.2262 125.3567 120.9028 113.7405 118.3506 121.237 120.4124 118.6322 121.3748 119.993 118.601 119.244 122.155 119.9791 120.3328 119.6881 120.7693 119.2776 119.9531 121.1626 119.0058 119.8316 119.8979 119.8978 120.1872 120.1006 119.9493 119.9501 120.1007 119.948 119.9512 118.7728 120.6327 120.5943 118.7728 120.6342 120.593 118.9678 118.9667 122.0655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 6 6 13 13 6 6 9 9 7 7 8 8 5 5 25 25 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 4 4 10 10 13 13 31 31 12 12 21 21 12 12 20 20 19 19 33 33 19 19 34 34 20 20 35 35 21 21 36 36 4 4 4 4 5 5 5 5 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 15 15 15 15 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 10 16 10 16 8 11 8 11 9 12 9 12 15 25 15 25 9 13 9 13 16 26 16 26 8 14 8 14 19 27 19 27 7 14 7 14 17 28 17 28 18 29 18 29 4 16 4 16 15 30 15 30 20 21 20 21 18 31 18 31 17 32 17 32 11 30 11 30 14 32 14 32 22 33 22 33 23 34 23 34 24 35 24 35 24 36 24 36 1 23 1 23 1 22 1 22 179.9861 -0.014 -0.0141 179.9858 -0.0004 179.9993 -180.0 -0.0003 0.0002 -179.9998 179.9997 -0.0003 -0.0002 179.9999 -179.9997 0.0003 0.0004 -179.9988 -179.9992 0.0016 0.0005 -179.9997 -179.9999 -0.0002 0.0001 179.9991 -179.9999 -0.0009 179.9992 -0.0007 -0.0007 179.9994 -0.0003 -179.9995 179.999 -0.0002 179.9988 -0.0014 -0.0003 179.9995 -179.9984 0.0019 0.0005 -179.9992 -179.9997 0.0004 0.0003 -179.9996 -0.0003 179.9994 180.0 -0.0003 -90.7451 90.7543 89.2548 -89.2458 0.0005 -179.9993 -179.9993 0.0009 -0.0004 179.9994 179.9993 -0.0009 179.9999 0.0002 -0.0002 -179.9999 -0.0001 -179.9999 179.9997 -0.0001 -178.673 1.419 -0.1768 179.9152 178.673 -1.419 0.1768 -179.9151 0.0527 179.9398 179.9607 -0.1522 -0.0527 -179.9399 -179.9607 0.1521 -179.8968 0.0732 0.2161 -179.8139 179.8968 -0.0732 -0.216 179.814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 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 36 36 36 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= 14878 NPrTT= 76784 LenC2= 12410 LenP2D= 39619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.84D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00659 0.01120 0.01163 0.01497 0.01606 0.01639 0.01705 0.01728 0.01767 0.01784 0.01813 0.02021 0.02027 0.02037 0.02051 0.02066 0.02075 0.02081 0.02086 0.02092 0.02110 0.02127 0.02130 0.02131 0.02133 0.02134 0.02139 0.02164 0.02171 0.02180 0.02187 0.02893 0.09725 0.14756 0.15513 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16019 0.16040 0.17857 0.21224 0.22000 0.22009 0.22316 0.22571 0.22690 0.23474 0.24301 0.24544 0.24633 0.24972 0.24985 0.24997 0.25000 0.25000 0.25007 0.26195 0.28416 0.29690 0.32281 0.34003 0.34091 0.34193 0.34412 0.34699 0.34774 0.34780 0.34782 0.34802 0.34841 0.34888 0.34934 0.35075 0.35249 0.35824 0.36504 0.38608 0.41177 0.41498 0.41740 0.41783 0.42081 0.43308 0.43921 0.44740 0.45149 0.45541 0.46119 0.46189 0.46740 0.46916 0.47362 0.48207 0.57745 0.70467 0.94965 RFO step: Lambda=-1.94017744D-07. 1 2 0.00038476 0.00000009 0.00000057 0.00000056 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 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 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 3.44551 2.44315 2.44482 2.79582 2.71116 2.81947 2.65022 2.78095 2.66778 2.81585 2.58658 2.71476 2.66374 2.66705 2.67487 2.06601 2.66276 2.06809 2.82275 2.07971 2.67238 2.06989 2.67559 2.06490 2.67740 2.06516 2.68007 2.06996 2.06988 2.68355 2.68357 2.67082 2.06951 2.67081 2.06951 2.66071 2.06687 2.66071 2.06687 2.16021 2.06261 2.06037 1.90230 2.10526 2.27563 1.88752 2.10705 2.28862 1.84305 2.17475 2.26538 1.89443 2.27495 2.11381 1.89748 2.29498 2.09073 2.05133 2.15473 2.07712 2.07984 2.11153 2.09182 2.21072 2.05554 2.01692 2.07058 2.11311 2.09949 2.07546 2.11425 2.09347 2.06843 2.07176 2.14299 2.07990 2.12875 2.07453 2.10323 2.09228 2.08768 2.11256 2.08510 2.08553 2.10573 2.10542 2.07156 2.11172 2.08887 2.08258 2.11172 2.08888 2.08257 2.07314 2.10661 2.10344 2.07315 2.10663 2.10341 2.07907 2.07906 2.12505 -3.14145 0.00018 -0.00034 3.14129 0.00021 -3.14134 -3.14144 0.00020 -0.00018 3.14115 3.14147 -0.00039 -0.00012 3.14148 3.14140 -0.00018 -0.00015 3.14132 3.14140 -0.00033 -0.00012 3.14145 3.14153 -0.00008 0.00009 -3.14145 -3.14122 0.00042 -3.14125 0.00010 0.00002 3.14137 0.00003 3.14158 -3.14145 0.00010 -3.14147 0.00011 -0.00003 3.14156 3.14142 -0.00009 -0.00011 3.14156 -3.14157 -0.00002 0.00001 3.14157 -0.00002 -3.14159 3.14159 0.00002 -1.58598 1.58936 1.55585 -1.55200 -0.00003 -3.14159 3.14157 0.00001 0.00006 -3.14152 3.14157 -0.00001 -3.14154 0.00003 0.00009 -3.14153 0.00002 -3.14159 3.14157 -0.00003 -3.11661 0.03038 -0.00813 3.13887 3.11673 -0.03044 0.00823 -3.13894 0.00247 -3.13849 3.13867 -0.00228 -0.00268 3.13827 -3.13871 0.00224 -3.14051 0.00333 0.00045 -3.13890 3.14061 -0.00323 -0.00034 3.13900 0.00007 0.00018 0.00021 -0.00007 0.00000 0.00001 0.00002 -0.00001 0.00005 -0.00001 0.00005 -0.00001 0.00003 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00001 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 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00039 0.00026 0.00025 -0.00018 -0.00004 -0.00001 0.00007 -0.00002 0.00002 -0.00005 0.00002 -0.00005 0.00002 0.00004 -0.00004 -0.00005 -0.00003 -0.00001 -0.00015 -0.00001 -0.00007 -0.00002 -0.00010 0.00000 0.00006 -0.00004 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00009 -0.00003 -0.00009 -0.00003 -0.00022 0.00011 0.00009 -0.00002 0.00000 0.00003 0.00000 0.00003 -0.00003 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00008 -0.00002 0.00001 -0.00008 0.00006 -0.00005 -0.00007 0.00011 -0.00001 -0.00004 0.00005 -0.00001 -0.00005 0.00005 -0.00001 -0.00008 0.00009 -0.00007 0.00014 -0.00007 0.00002 0.00005 -0.00007 0.00000 0.00005 -0.00005 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00003 -0.00010 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0.00003 -0.00011 0.00005 0.00003 -0.00008 0.00000 -0.00008 0.00009 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00010 0.00005 -0.00015 0.00007 0.00002 -0.00009 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00024 -0.00025 0.00026 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00001 -0.00007 -0.00005 -0.00010 -0.00007 0.00000 0.00003 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00078 0.00053 0.00076 0.00051 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00009 0.00031 0.00015 -0.00005 0.00009 -0.00030 -0.00016 -0.00011 -0.00014 0.00005 0.00001 0.00009 0.00012 -0.00005 -0.00002 0.00011 -0.00011 0.00014 -0.00008 -0.00010 0.00012 -0.00013 0.00009 3.44603 2.44353 2.44525 2.79541 2.71115 2.81951 2.65028 2.78091 2.66792 2.81583 2.58671 2.71474 2.66385 2.66716 2.67492 2.06599 2.66275 2.06811 2.82286 2.07972 2.67240 2.06992 2.67559 2.06491 2.67753 2.06513 2.68018 2.06998 2.06990 2.68360 2.68361 2.67089 2.06953 2.67087 2.06953 2.66073 2.06688 2.66073 2.06688 2.15996 2.06274 2.06049 1.90225 2.10531 2.27563 1.88755 2.10694 2.28869 1.84309 2.17476 2.26534 1.89444 2.27495 2.11380 1.89745 2.29500 2.09073 2.05142 2.15475 2.07701 2.07989 2.11156 2.09174 2.21072 2.05546 2.01700 2.07060 2.11310 2.09948 2.07547 2.11426 2.09345 2.06853 2.07181 2.14284 2.07997 2.12877 2.07445 2.10322 2.09230 2.08766 2.11255 2.08511 2.08553 2.10575 2.10544 2.07152 2.11175 2.08886 2.08256 2.11174 2.08888 2.08256 2.07313 2.10664 2.10342 2.07314 2.10666 2.10339 2.07906 2.07905 2.12507 3.14149 -0.00008 -0.00008 3.14153 0.00020 -3.14135 -3.14144 0.00020 -0.00018 3.14113 3.14146 -0.00041 -0.00013 3.14147 3.14141 -0.00018 -0.00014 3.14134 3.14140 -0.00031 -0.00012 3.14146 3.14153 -0.00008 0.00009 -3.14148 -3.14120 0.00041 -3.14132 0.00005 -0.00008 3.14130 0.00003 -3.14158 -3.14146 0.00012 -3.14150 0.00009 -0.00004 3.14156 3.14145 -0.00006 -0.00012 3.14155 -3.14159 -0.00002 0.00000 3.14157 -0.00002 -3.14158 3.14159 0.00002 -1.58520 1.58989 1.55661 -1.55149 -0.00004 -3.14158 3.14156 0.00001 0.00005 -3.14153 3.14157 -0.00001 -3.14152 0.00004 0.00009 -3.14153 0.00003 -3.14158 3.14158 -0.00003 -3.11655 0.03029 -0.00782 3.13903 3.11668 -0.03036 0.00794 -3.13910 0.00236 -3.13863 3.13872 -0.00227 -0.00259 3.13839 -3.13876 0.00222 -3.14040 0.00322 0.00059 -3.13898 3.14052 -0.00311 -0.00047 3.13909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000024 0.002318 0.000385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.903141e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 4 4 15 6 7 10 8 11 9 12 9 13 14 15 25 16 26 19 27 17 28 18 29 16 30 18 31 32 20 21 22 33 23 34 24 35 24 36 1.8233 1.2929 1.2937 1.4795 1.4347 1.492 1.4024 1.4716 1.4117 1.4901 1.3688 1.4366 1.4096 1.4113 1.4155 1.0933 1.4091 1.0944 1.4937 1.1005 1.4142 1.0953 1.4159 1.0927 1.4168 1.0928 1.4182 1.0954 1.0953 1.4201 1.4201 1.4133 1.0951 1.4133 1.0951 1.408 1.0937 1.408 1.0937 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 5 5 15 6 6 16 7 7 19 8 8 17 9 9 18 4 4 10 11 11 15 13 13 18 14 14 17 12 12 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 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 23 23 23 24 24 24 3 15 15 7 10 10 8 11 11 9 12 12 9 13 13 8 14 14 15 25 25 16 26 26 19 27 27 17 28 28 18 29 29 10 16 16 15 30 30 18 31 31 17 32 32 20 21 21 22 33 33 23 34 34 24 35 35 24 36 36 22 23 23 123.7707 118.1789 118.0504 108.9939 120.6224 130.3837 108.1469 120.7249 131.1283 105.5992 124.6041 129.7967 108.5426 130.3451 121.1123 108.7175 131.4926 119.7899 117.5327 123.4568 119.0105 119.1659 120.9818 119.8523 126.6651 117.774 115.5609 118.6357 121.0723 120.2919 118.9153 121.1377 119.9469 118.5124 118.703 122.7846 119.1696 121.9683 118.8621 120.506 119.879 119.615 121.0407 119.4674 119.4919 120.6495 120.6316 118.6914 120.9928 119.6837 119.3228 120.9924 119.6841 119.3227 118.7822 120.6997 120.518 118.7827 120.7009 120.5164 119.1218 119.1215 121.7566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 6 6 13 13 6 6 9 9 7 7 8 8 5 5 25 25 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 4 4 10 10 13 13 31 31 12 12 21 21 12 12 20 20 19 19 33 33 19 19 34 34 20 20 35 35 21 21 36 4 4 4 4 5 5 5 5 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 15 15 15 15 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 10 16 10 16 8 11 8 11 9 12 9 12 15 25 15 25 9 13 9 13 16 26 16 26 8 14 8 14 19 27 19 27 7 14 7 14 17 28 17 28 18 29 18 29 4 16 4 16 15 30 15 30 20 21 20 21 18 31 18 31 17 32 17 32 11 30 11 30 14 32 14 32 22 33 22 33 23 34 23 34 24 35 24 35 24 36 24 36 1 23 1 23 1 22 1 180.0081 0.0102 -0.0193 179.9828 0.0118 -179.9857 -179.9912 0.0113 -0.0106 179.9746 179.9927 -0.0221 -0.0071 179.9933 179.9892 -0.0104 -0.0084 179.9842 179.9888 -0.0187 -0.0069 179.992 179.9962 -0.0048 0.0054 -179.9917 -179.9787 0.0242 -179.9803 0.0058 0.0011 179.9872 0.0016 -180.0009 -179.9917 0.0057 -179.9932 0.0062 -0.0015 179.998 179.9903 -0.0051 -0.0065 179.9981 -179.9988 -0.001 0.0007 179.9985 -0.0011 -179.9997 179.9999 0.0013 -90.8701 91.0636 89.1436 -88.9228 -0.0019 -179.9997 179.9987 0.0008 0.0032 -179.996 179.9987 -0.0004 -179.9969 0.0017 0.0052 -179.9961 0.0011 -179.9998 179.9989 -0.002 -178.5689 1.7409 -0.4655 179.8442 178.5755 -1.7443 0.4718 -179.848 0.1413 -179.8221 179.8327 -0.1307 -0.1537 179.8098 -179.835 0.1284 -179.9379 0.191 0.0256 -179.8455 179.944 -0.1849 -0.0195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.6724999999998 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4.568378 2.947951 4.286456 3.964721 1.094387 5.876252 3.149885 5.408617 3.431134 2.172176 4.555942 5.503788 7.109389 7.844893 7.845848 9.115163 9.115931 9.666404 5.056830 0.000000 6.673154 6.306759 4.673010 5.031063 2.740728 4.112781 2.118625 4.472525 3.539443 2.860902 5.200671 1.100535 5.836078 4.383910 4.266390 5.264174 6.368703 5.759974 2.204771 3.113134 3.111396 4.388502 4.387283 4.879686 2.363504 6.211911 0.000000 10.261084 7.313680 7.821925 6.893104 4.271058 2.933368 4.563611 2.186429 3.476216 5.395559 3.143915 5.901380 1.095341 3.961518 5.470927 4.544583 2.182264 3.452062 6.691124 7.272387 7.274930 8.294127 8.296281 8.741615 6.406051 2.627505 6.642463 0.000000 5.207021 9.120772 8.247273 8.061198 4.331454 4.547136 2.969102 3.463793 2.186501 5.590520 5.931208 3.154334 3.958772 1.092701 6.740465 6.906873 3.453165 2.177908 2.656223 2.974371 2.978782 3.527751 3.531390 3.755911 5.892131 6.406312 4.248087 5.054067 0.000000 12.446833 2.413058 3.961973 2.676646 3.923283 3.438615 5.395414 4.797022 5.784937 3.458095 2.193254 6.401295 5.470853 7.133729 2.167132 1.092837 6.877490 7.591281 7.853825 8.653484 8.653266 10.037188 10.036970 10.639122 4.331184 2.532519 6.292680 5.130370 7.961994 0.000000 9.238304 9.613291 9.777421 9.020586 5.766454 4.774420 5.391783 3.424615 3.924899 7.110204 5.451682 6.479621 2.177863 3.452964 7.546518 6.854109 1.095377 2.178671 6.728883 7.085971 7.089719 7.739104 7.742444 8.031407 7.960787 5.112700 7.463659 2.512348 4.347808 7.561372 0.000000 6.831652 10.340780 9.940055 9.478894 5.780742 5.356165 4.801814 3.904945 3.427262 7.175986 6.491646 5.440679 3.445896 2.174905 8.030287 7.761479 2.177302 1.095333 5.153740 5.326740 5.331219 5.655656 5.659779 5.801349 7.753480 6.553223 6.535075 4.349363 2.500167 8.682253 2.498765 0.000000 4.964722 8.752211 7.342429 7.561203 4.658231 5.538424 3.486285 5.197690 3.978438 5.318754 6.806400 2.744445 6.177712 3.980688 6.615644 7.277622 6.162385 5.186767 2.180877 1.095139 3.437889 2.170914 3.924958 3.419837 5.125582 7.587157 3.213680 7.145623 3.427650 8.322349 7.124615 5.590733 0.000000 4.964710 8.750155 7.339537 7.558963 4.658932 5.540343 3.488144 5.201518 3.982800 5.317707 6.807592 2.744091 6.182652 3.986980 6.614502 7.277466 6.168643 5.193667 2.180887 3.437890 1.095138 3.924965 2.170905 3.419835 5.123447 7.588889 3.210708 7.150184 3.434409 8.321939 7.131191 5.598266 4.346534 0.000000 2.924026 11.188972 9.668563 9.968645 6.934664 7.733026 5.574334 7.108229 5.758495 7.675760 9.080661 4.714751 7.854436 5.196195 9.022066 9.664533 7.435402 6.172270 3.458631 2.184538 3.923559 1.093740 3.448350 2.177778 7.420842 9.788022 5.224419 8.905105 4.258954 10.731113 8.244054 6.138587 2.508101 5.018675 0.000000 2.923992 11.187391 9.666436 9.966982 6.935102 7.734326 5.575449 7.110908 5.761395 7.675046 9.081485 4.714549 7.858165 5.200853 9.021233 9.664383 7.440398 6.177869 3.458637 3.923553 2.184544 3.448340 1.093742 2.177763 7.419415 9.789272 5.222648 8.908611 4.264228 10.730763 8.249529 6.145222 5.018670 2.508109 4.347483 0.000000 0.3748504 0.1040000 0.0838764 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= 255 255 255 255 255 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14878 NPrTT= 76784 LenC2= 12329 LenP2D= 39228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.89D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 254 254 254 254 254 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1432.70081094621 -1432.67929903720 0.021511909010 -1433.06069902918 -0.381399991985 -1433.08497936518 -0.024280335995 -1433.13259939246 -0.047620027283 -1433.13766735194 -0.005067959485 -1433.13949098856 -0.001823636617 -1433.13997743424 -0.000486445680 -1433.14006568076 -0.000088246517 -1433.14007499610 -0.000009315343 -1433.14009998436 -0.000024988255 -1433.14010001395 -0.000000029597 -1433.14010004961 -0.000000035661 -1433.14010057591 -0.000000526295 -1433.14010059628 -0.000000020371 -1433.14010059857 -0.000000002292 -1433.14010059887 -0.000000000295 -1433.14010059900 -0.000000000134 -1433.14010059905 -0.000000000046 -1433.14010060 19 1.428498105963e+03 -7.179876055422e+03 2.407515144684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679666. IVT= 243838 IEndB= 243838 NGot= 939524096 MDV= 250017503 LenX= 250017503 LenY= 249943078 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33271985e+00 1.57812305e+00 -1.59378021e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 8 8 7 6 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 0.046051866 -0.001895655 -0.000014136 -0.093209105 0.025873256 -0.000161577 0.035523682 -0.090586500 0.000819120 0.047020213 0.053850141 -0.000545808 0.007085320 0.013480612 -0.000134585 0.018576127 -0.003482389 0.000017252 -0.020487515 0.021442922 -0.000194116 -0.002386647 -0.018689981 0.000184279 -0.013014574 -0.008884031 0.000096137 -0.007387100 -0.014234728 0.000137483 -0.009587850 0.003747513 -0.000026052 0.009056052 -0.022210379 0.000212291 -0.002238341 0.011519196 -0.000111372 0.015993046 0.002644976 -0.000034644 0.011255644 0.000616222 -0.000012394 -0.014521930 0.007923590 -0.000061864 -0.008400361 0.012931665 -0.000121052 0.015097914 -0.003060022 0.000015308 -0.006149445 -0.000153854 0.000002725 -0.002693083 -0.000814702 -0.005399858 -0.002709923 -0.000727987 0.005420675 0.002288590 -0.000329499 -0.007578833 0.002308168 -0.000185324 0.007568880 -0.021915289 0.001214039 0.000011949 -0.001782260 -0.000171850 0.000000766 -0.001773517 0.003067435 -0.000026269 -0.005579958 -0.000176546 0.000007624 -0.003778214 0.003307075 -0.000028456 0.001280893 0.000131155 -0.000000757 0.001643787 -0.002421818 0.000020684 0.000951607 0.003945851 -0.000036940 0.002800206 0.001896390 -0.000021148 -0.001680226 0.000157310 -0.002508951 -0.001676287 0.000205777 0.002506627 0.002017908 0.000015676 -0.001813032 0.002020606 0.000054461 0.001810044 0.093209105 0.016999708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1433.16230741946 -1433.16238474667 -0.000077327210 -1433.16237247266 0.000012274010 -1433.16238667304 -0.000014200376 -1433.16239576082 -0.000009087785 -1433.16238467530 0.000011085525 -1433.16239619303 -0.000011517729 -1433.16239635842 -0.000000165392 -1433.16239661292 -0.000000254500 -1433.16239661581 -0.000000002892 -1433.16239661637 -0.000000000565 -1433.16239661639 -0.000000000018 -1433.16239661646 -0.000000000066 -1433.16239662 13 1.427128462867e+03 -7.118340846698e+03 2.377590078946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679666. IVT= 243838 IEndB= 243838 NGot= 939524096 MDV= 250017503 LenX= 250017503 LenY= 249943078 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= 37128 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.713445 -18.796590 -18.796503 -14.207799 -9.982534 -9.977045 -9.947815 -9.945597 -9.945106 -9.943264 -9.942058 -9.941155 -9.940862 -9.937474 -9.936948 -9.936930 -9.936493 -9.935802 -9.935303 -9.935289 -9.929438 -9.928379 -9.927082 -9.926332 -9.192454 -7.018229 -7.004503 -7.004113 -1.105308 -0.949714 -0.842723 -0.825102 -0.804873 -0.783055 -0.766416 -0.742444 -0.713649 -0.705992 -0.700725 -0.698595 -0.667230 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0.355255 0.358598 0.363226 0.368394 0.370038 0.370443 0.383143 0.385411 0.388374 0.389206 0.389895 0.394865 0.399967 0.403654 0.409161 0.418742 0.426108 0.429421 0.437354 0.437392 0.464695 0.473862 0.475572 0.482154 0.486282 0.496030 0.501040 0.501416 0.521846 0.523798 0.536869 0.550326 0.564429 0.565579 0.576239 0.577343 0.587173 0.591198 0.598894 0.615118 0.621657 0.623717 0.629531 0.636372 0.658381 0.673830 0.679778 0.680751 0.686251 0.686355 0.691052 0.720259 0.739221 0.739884 0.774444 0.775157 0.784022 0.808777 0.824653 0.837654 0.858684 0.876003 0.893379 0.899686 0.921720 0.925133 0.942108 0.944950 0.957938 0.964744 0.984675 1.005417 1.022140 1.028692 1.042259 1.067547 1.072980 1.096726 1.128546 1.144719 1.150835 1.158188 1.167774 1.191538 1.210119 1.217772 1.239417 1.247830 1.291935 1.312570 1.342068 1.369634 1.404951 1.414741 1.454512 1.484523 1.554424 1.757025 5.865017 5.895159 5.900293 8.794940 22.224224 22.355667 22.429929 22.487016 22.506587 22.544650 22.552825 22.573885 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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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97461 1.01037 1.08857 0.92750 1.78176 1.80236 1.80338 0.22891 0.22789 0.22721 0.65653 0.91244 0.93194 0.56065 0.97839 0.96912 1.13276 0.85883 0.99083 0.92935 0.90117 1.34251 1.04306 0.20145 0.43800 0.37411 1.13276 0.85883 0.99058 0.92893 1.30873 0.93401 1.04461 0.42001 0.22006 0.37568 1.15966 0.83046 0.89355 0.65118 0.96985 0.97670 0.96154 0.10374 0.12130 0.31510 1.17433 0.81368 0.74998 0.48708 0.90898 0.92322 0.77803 -0.04752 -0.10963 0.23011 1.17436 0.81368 0.75627 0.46232 0.93354 0.91444 0.75358 -0.10400 -0.09414 0.21497 1.17440 0.81375 0.75834 0.39604 0.89933 0.91938 0.77419 -0.14339 -0.25024 0.22332 1.17433 0.81371 0.75214 0.45203 0.90228 0.93352 0.77890 -0.07224 -0.11131 0.22430 1.17434 0.81367 0.74957 0.50251 0.93242 0.89539 0.77748 -0.11807 0.00453 0.22020 1.17432 0.81391 0.74816 0.60972 0.90822 0.97274 0.74863 0.16991 0.19807 0.20977 1.17434 0.81402 0.74818 0.56924 0.91630 0.94584 0.76334 -0.01634 0.21577 0.23781 1.17436 0.81392 0.74585 0.61587 0.91126 0.94879 0.74159 0.09731 0.16790 0.25467 1.17436 0.81400 0.74976 0.57129 0.93697 0.92482 0.75726 0.17167 0.07469 0.23787 1.17437 0.81393 0.75257 0.57649 0.94242 0.92760 0.74676 0.12284 0.05457 0.22903 1.17438 0.81392 0.76521 0.37334 0.87171 0.85293 0.84944 -0.16579 -0.16720 0.22909 1.17438 0.81401 0.75444 0.57122 0.97055 0.90008 0.73986 0.17036 0.08860 0.21736 1.17442 0.81411 0.75613 0.53747 0.90939 0.94288 0.74659 -0.03896 0.14803 0.24185 1.17442 0.81410 0.75594 0.53033 0.93608 0.91646 0.74701 0.12842 0.01372 0.24502 1.17436 0.81391 0.75192 0.43695 0.90140 0.78089 0.91661 -0.14519 0.23080 -0.18046 1.17441 0.81402 0.75311 0.55237 0.91153 0.75980 0.93417 0.05683 0.23763 0.16714 1.17441 0.81402 0.75312 0.55234 0.91151 0.75983 0.93415 0.05659 0.23786 0.16697 1.17439 0.81408 0.75377 0.52331 0.91803 0.76842 0.92846 0.02462 0.22928 0.06943 1.17439 0.81408 0.75377 0.52334 0.91808 0.76836 0.92847 0.02481 0.22897 0.06951 1.17451 0.81399 0.75013 0.65764 0.75113 0.82356 0.95583 -0.04736 0.25168 -0.01340 0.50715 0.19559 0.51468 0.22666 0.51283 0.22931 0.51575 0.23141 0.51438 0.21609 0.50644 0.20465 0.51511 0.25056 0.51504 0.24965 0.51357 0.23178 0.51358 0.23186 0.51083 0.22948 0.51083 0.22949 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 Cl O O N C 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 -0.049487 -0.212072 -0.214196 0.016923 0.091746 0.174973 0.434876 0.152335 0.047947 -0.553456 -0.368499 -0.471516 -0.412690 -0.340579 0.402964 -0.400869 -0.231909 -0.261505 0.318816 -0.361001 -0.360793 -0.203799 -0.203780 -0.117720 0.297255 0.258662 0.257860 0.252848 0.269523 0.288915 0.234331 0.235310 0.254647 0.254562 0.259696 0.259679 0.00000 1.35592233e+00 1.80433401e+00 -1.81039337e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4464 4.5862 -0.0460 5.7370 -178.6387 -141.7715 -140.4423 -17.8338 0.1946 0.0157 -25.0212 11.8460 13.1752 -17.8338 0.1946 0.0157 -73.4594 139.6197 -0.3116 -20.3293 161.4060 -1.9010 -27.1093 -13.9097 -1.8127 -0.2890 -13521.7271 -3254.4319 -369.7840 -102.8545 6.0874 233.4577 12.2528 1.0185 15.9733 -2767.3874 -1888.5986 -673.8874 8.8894 0.9584 88.0303 0 -1433.1623966 7.293E-9 4.584E-5 -18.6026503,8.8072064,9.7954438,-13.2589829,0.1447153,0.0116807 C01 [X(C20H12Cl1N1O2)] 1.3559223 1.804334 -0.0181039 @ 0.000072886 -0.000004464 0.000000339 -0.000181364 0.000019932 0.000021196 0.000044771 -0.000204092 0.000023156 0.000178848 0.000246096 -0.000063264 -0.000023318 0.000003751 -0.000001831 0.000087033 0.000028609 0.000000645 -0.000036580 0.000056365 -0.000010945 -0.000009171 -0.000054195 -0.000000286 -0.000024543 -0.000013990 0.000000054 0.000014116 0.000009869 0.000002263 -0.000030982 -0.000003034 -0.000001117 0.000006359 -0.000044272 0.000002988 0.000000272 0.000017075 -0.000000159 0.000022086 -0.000000151 0.000000945 -0.000076612 -0.000113916 0.000016755 -0.000005899 0.000034265 0.000002158 -0.000010192 0.000018478 -0.000000165 0.000022886 -0.000005415 0.000000276 0.000009030 -0.000020631 -0.000001159 0.000006185 0.000021255 -0.000006900 0.000004745 0.000006497 0.000004495 -0.000025605 0.000001056 0.000000782 -0.000025361 0.000001021 -0.000000135 -0.000025416 -0.000013185 0.000000067 -0.000010042 0.000004918 -0.000000081 -0.000012919 0.000001019 -0.000000504 -0.000007723 0.000002662 0.000010537 -0.000002811 0.000008455 -0.000000358 0.000005905 0.000002720 -0.000000231 0.000009503 0.000002032 -0.000000191 0.000000745 0.000004284 -0.000000389 0.000010467 -0.000002419 0.000000045 -0.000001568 -0.000000552 -0.000003579 -0.000001300 -0.000000177 0.000004356 0.000007878 -0.000005373 -0.000003804 0.000007690 -0.000004493 0.000004041 321.6724999999998 AuxInfo=1/0/N:17,18,13,14,20,21,22,23,16,11,12,10,19,24,15,8,9,6,7,5,1,4,2,3/E:(5,6)(7,8)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:36ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7s8;s5;s6;s7;s8;s9;s4s10;s11s15;s13;s14s17;s12;s19;s19;s20;s21;s1s22s23;s10;s11;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000229457 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.6724999999998 0 1 AuxInfo=1/0/N:17,18,13,14,20,21,22,23,16,11,12,10,19,24,15,8,9,6,7,5,1,4,2,3/E:(5,6)(7,8)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:36ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7s8;s5;s6;s7;s8;s9;s4s10;s11s15;s13;s14s17;s12;s19;s19;s20;s21;s1s22s23;s10;s11;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32104.inp" -scrdir="/scratch/" chk=000229457-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 000229457 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 35 16 16 14 12 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 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 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 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| 0.000271 0.000058 0.006657 0.001992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.993788e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1880.4599334925 272 636 272 86 86 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 36 36 36 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 0 321.6724999999998 AuxInfo=1/0/N:17,18,13,14,20,21,22,23,16,11,12,10,19,24,15,8,9,6,7,5,1,4,2,3/E:(5,6)(7,8)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:36ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7s8;s5;s6;s7;s8;s9;s4s10;s11s15;s13;s14s17;s12;s19;s19;s20;s21;s1s22s23;s10;s11;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.925880 0.000000 11.329005 2.281401 0.000000 11.673931 1.292859 1.293745 0.000000 8.524148 4.789417 4.166508 3.760721 0.000000 9.300224 5.002766 5.013518 4.267060 1.434685 0.000000 7.058402 6.218327 5.289163 5.110372 1.492000 2.382802 0.000000 8.534657 6.474066 6.377841 5.715272 2.353535 1.471618 2.378656 0.000000 7.117792 7.086149 6.516955 6.123682 2.375304 2.360946 1.490082 1.436590 0.000000 9.316585 3.650990 2.765428 2.488326 1.402437 2.464739 2.627600 3.685917 3.756968 0.000000 10.705623 4.181059 4.815695 3.782927 2.474044 1.411726 3.723563 2.625185 3.747675 2.870336 0.000000 6.139300 6.808845 5.441547 5.584556 2.533593 3.695049 1.368760 3.716443 2.589354 3.178501 4.963486 0.000000 9.165775 7.447183 7.628427 6.844195 3.735878 2.615045 3.720288 1.409589 2.478596 5.015352 3.312748 5.004315 0.000000 6.299599 8.497373 7.871938 7.527177 3.769509 3.695228 2.645530 2.463798 1.411342 5.128945 5.028104 3.301231 2.866189 0.000000 10.711419 2.380520 2.379672 1.479485 2.409496 2.787620 3.855011 4.237952 4.719523 1.415478 2.436995 4.573239 5.372087 6.130366 0.000000 11.354275 2.772380 3.653688 2.491928 2.831429 2.432553 4.302768 3.856567 4.742417 2.486527 1.409073 5.321592 4.700980 6.114144 1.416820 0.000000 8.529682 8.795771 8.806243 8.117325 4.732633 3.850266 4.297746 2.428462 2.829646 6.100262 4.705569 5.390373 1.414165 2.467162 6.637870 6.075960 0.000000 7.127759 9.251786 8.908449 8.408005 4.742068 4.262199 3.879963 2.809671 2.434940 6.143334 5.402606 4.692889 2.459156 1.415859 6.952095 6.666233 1.418230 0.000000 4.645834 8.296336 6.841141 7.061606 3.942908 4.931596 2.558615 4.590458 3.214914 4.672078 6.281800 1.493734 5.676222 3.287045 6.065797 6.766383 5.699541 4.675340 0.000000 4.107682 9.099195 7.625772 7.873076 4.807062 5.716560 3.456873 5.273814 3.909960 5.532456 7.060102 2.531912 6.242731 3.738337 6.899155 7.576739 6.119109 5.004720 1.420074 0.000000 4.107677 9.098077 7.624193 7.871860 4.807448 5.717617 3.457936 5.275955 3.912477 5.531887 7.060757 2.531694 6.245503 3.742134 6.898538 7.576659 6.122682 5.008773 1.420082 2.443270 0.000000 2.793835 10.496812 8.969928 9.261366 6.162831 7.006402 4.755233 6.407615 5.005232 6.918917 8.378717 3.833581 7.226497 4.500763 8.295010 8.955178 6.869398 5.598916 2.465992 1.413339 2.829839 0.000000 2.793833 10.495838 8.968601 9.260332 6.163104 7.007218 4.755972 6.409313 5.007136 6.918453 8.379225 3.833427 7.228816 4.503838 8.294483 8.955080 6.872494 5.602449 2.465987 2.829830 1.413331 2.460001 0.000000 1.823287 11.107192 9.549191 9.859800 6.715959 7.547031 5.262703 6.884172 5.449873 7.493577 8.943285 4.316035 7.652437 4.818570 8.888209 9.547372 7.199197 5.858249 2.822549 2.428212 2.428213 1.407987 1.407988 0.000000 9.029433 3.959075 2.405487 2.674129 2.202884 3.477644 2.980302 4.556010 4.343162 1.093285 3.962558 3.040008 5.935723 5.619261 2.167914 3.459818 6.913065 6.777505 4.466078 5.309522 5.308354 6.665225 6.664302 7.225629 0.000000 11.383932 4.835930 5.783129 4.661893 3.471217 2.186608 4.568378 2.947951 4.286456 3.964721 1.094387 5.876252 3.149885 5.408617 3.431135 2.172176 4.555942 5.503787 7.109389 7.844893 7.845848 9.115163 9.115931 9.666404 5.056829 0.000000 6.673154 6.306759 4.673010 5.031063 2.740728 4.112781 2.118624 4.472524 3.539443 2.860903 5.200670 1.100534 5.836077 4.383910 4.266390 5.264174 6.368703 5.759974 2.204770 3.113134 3.111396 4.388502 4.387282 4.879687 2.363505 6.211910 0.000000 10.261084 7.313680 7.821925 6.893104 4.271058 2.933368 4.563611 2.186429 3.476217 5.395559 3.143915 5.901381 1.095341 3.961518 5.470928 4.544584 2.182264 3.452062 6.691124 7.272387 7.274930 8.294127 8.296281 8.741616 6.406051 2.627505 6.642463 0.000000 5.207021 9.120773 8.247273 8.061197 4.331454 4.547136 2.969103 3.463793 2.186501 5.590520 5.931208 3.154334 3.958773 1.092701 6.740465 6.906873 3.453165 2.177908 2.656222 2.974371 2.978782 3.527751 3.531390 3.755910 5.892132 6.406312 4.248087 5.054068 0.000000 12.446833 2.413058 3.961972 2.676646 3.923283 3.438615 5.395413 4.797022 5.784937 3.458095 2.193254 6.401295 5.470853 7.133729 2.167132 1.092836 6.877490 7.591281 7.853824 8.653483 8.653265 10.037188 10.036970 10.639122 4.331183 2.532520 6.292679 5.130370 7.961994 0.000000 9.238304 9.613292 9.777421 9.020586 5.766454 4.774420 5.391783 3.424615 3.924899 7.110204 5.451682 6.479621 2.177863 3.452964 7.546519 6.854109 1.095377 2.178671 6.728883 7.085971 7.089720 7.739104 7.742445 8.031407 7.960788 5.112700 7.463659 2.512348 4.347809 7.561373 0.000000 6.831652 10.340781 9.940055 9.478894 5.780742 5.356165 4.801814 3.904945 3.427262 7.175986 6.491646 5.440679 3.445896 2.174906 8.030287 7.761479 2.177302 1.095334 5.153740 5.326740 5.331220 5.655656 5.659780 5.801349 7.753480 6.553223 6.535075 4.349363 2.500168 8.682253 2.498765 0.000000 4.964721 8.752211 7.342429 7.561203 4.658231 5.538424 3.486285 5.197690 3.978438 5.318754 6.806400 2.744445 6.177712 3.980688 6.615644 7.277622 6.162385 5.186766 2.180877 1.095139 3.437889 2.170914 3.924957 3.419837 5.125583 7.587157 3.213679 7.145623 3.427649 8.322349 7.124614 5.590733 0.000000 4.964711 8.750155 7.339536 7.558962 4.658931 5.540343 3.488144 5.201517 3.982800 5.317707 6.807591 2.744091 6.182652 3.986980 6.614502 7.277466 6.168643 5.193667 2.180888 3.437890 1.095138 3.924965 2.170905 3.419836 5.123447 7.588888 3.210707 7.150184 3.434409 8.321939 7.131191 5.598267 4.346533 0.000000 2.924026 11.188972 9.668563 9.968645 6.934664 7.733026 5.574334 7.108228 5.758494 7.675760 9.080660 4.714751 7.854436 5.196195 9.022066 9.664533 7.435402 6.172269 3.458631 2.184538 3.923559 1.093740 3.448349 2.177778 7.420842 9.788021 5.224418 8.905105 4.258954 10.731112 8.244054 6.138587 2.508100 5.018675 0.000000 2.923993 11.187392 9.666436 9.966982 6.935102 7.734326 5.575450 7.110908 5.761395 7.675046 9.081484 4.714550 7.858166 5.200853 9.021233 9.664384 7.440399 6.177869 3.458638 3.923553 2.184544 3.448340 1.093743 2.177764 7.419416 9.789272 5.222648 8.908611 4.264228 10.730763 8.249530 6.145223 5.018670 2.508110 4.347483 0.000000 C20H12ClNO2 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 0 321.6724999999998 AuxInfo=1/0/N:17,18,13,14,20,21,22,23,16,11,12,10,19,24,15,8,9,6,7,5,1,4,2,3/E:(5,6)(7,8)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:36ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7s8;s5;s6;s7;s8;s9;s4s10;s11s15;s13;s14s17;s12;s19;s19;s20;s21;s1s22s23;s10;s11;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3748504 0.1040000 0.0838764 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= 14878 NPrTT= 76784 LenC2= 12329 LenP2D= 39228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.89D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 253 254 254 254 254 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1432.72782861001 -1432.37548416639 0.352344443618 -1427.33470553289 5.040778633493 -1432.88575866223 -5.551053129337 -1433.05287885341 -0.167120191181 -1433.14420653881 -0.091327685399 -1433.15228339206 -0.008076853246 -1433.15911471536 -0.006831323301 -1433.16182541400 -0.002710698642 -1433.16239072972 -0.000565315718 -1433.16243074956 -0.000040019838 -1433.16243500075 -0.000004251197 -1433.16234411457 0.000090886187 -1433.16234144363 0.000002670941 -1433.16234511879 -0.000003675167 -1433.16234495488 0.000000163917 -1433.16234516883 -0.000000213953 -1433.16234527961 -0.000000110778 -1433.16234528278 -0.000000003177 -1433.16234528296 -0.000000000180 -1433.16234528297 -0.000000000011 -1433.16234528 21 1.427128802995e+03 -7.118341494094e+03 2.377590412324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680110. IVT= 244282 IEndB= 244282 NGot= 939524096 MDV= 250017059 LenX= 250017059 LenY= 249942634 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= 37128 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699446717. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 1.25D+03 2.05D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 7.22D+02 9.50D+00. 108 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 2.18D+00 2.02D-01. 108 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 3.16D-03 6.48D-03. 98 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.01D-06 8.75D-05. 28 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.14D-10 1.19D-06. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 1.96D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 561 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 410.510 -28.922 279.525 -0.021 0.025 127.492 811.338 -41.458 655.162 -0.116 0.037 242.689 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3856.900S Fri Jan 5 12:59:11 2018 -100.71344 -18.79659 -18.79650 -14.20780 -9.98254 -9.97704 -9.94780 -9.94559 -9.94510 -9.94326 -9.94205 -9.94115 -9.94086 -9.93747 -9.93695 -9.93693 -9.93648 -9.93580 -9.93530 -9.93528 -9.92944 -9.92838 -9.92708 -9.92633 -9.19245 -7.01823 -7.00450 -7.00411 -1.10531 -0.94971 -0.84272 -0.82510 -0.80487 -0.78305 -0.76641 -0.74244 -0.71365 -0.70599 -0.70072 -0.69860 -0.66723 -0.63846 -0.61387 -0.57929 -0.57620 -0.55912 -0.55285 -0.53661 -0.51947 -0.49291 -0.48665 -0.47024 -0.46541 -0.46017 -0.44133 -0.43956 -0.43835 -0.43015 -0.42209 -0.41735 -0.41426 -0.40357 -0.40034 -0.39708 -0.38931 -0.38149 -0.36447 -0.35896 -0.34376 -0.34140 -0.33979 -0.33849 -0.32070 -0.31447 -0.30539 -0.29665 -0.28143 -0.27907 -0.26579 -0.25637 -0.25438 -0.25203 -0.23526 -0.23341 -0.22699 -0.22479 -0.13780 -0.11054 -0.07775 -0.06629 -0.06389 -0.05367 -0.02549 -0.01830 0.00447 0.05425 0.06236 0.07618 0.08580 0.09143 0.09352 0.09552 0.10796 0.11117 0.11811 0.11960 0.12653 0.13150 0.13683 0.14575 0.15017 0.15165 0.15635 0.16166 0.17539 0.18262 0.18330 0.18831 0.19515 0.20310 0.20860 0.21545 0.22996 0.23235 0.24237 0.24940 0.25477 0.25869 0.26463 0.27037 0.28317 0.28342 0.28682 0.29218 0.29672 0.30239 0.30986 0.31254 0.31633 0.31875 0.32468 0.33277 0.33508 0.34270 0.34551 0.34784 0.35525 0.35860 0.36324 0.36840 0.37004 0.37045 0.38315 0.38543 0.38838 0.38922 0.38989 0.39486 0.39999 0.40366 0.40916 0.41876 0.42611 0.42942 0.43735 0.43741 0.46470 0.47387 0.47557 0.48214 0.48630 0.49603 0.50104 0.50143 0.52186 0.52382 0.53687 0.55033 0.56443 0.56558 0.57622 0.57733 0.58717 0.59120 0.59890 0.61512 0.62165 0.62372 0.62953 0.63637 0.65837 0.67384 0.67979 0.68076 0.68625 0.68637 0.69105 0.72026 0.73922 0.73990 0.77445 0.77517 0.78401 0.80878 0.82466 0.83766 0.85871 0.87600 0.89338 0.89969 0.92173 0.92514 0.94211 0.94495 0.95797 0.96474 0.98466 1.00542 1.02215 1.02869 1.04230 1.06756 1.07298 1.09676 1.12856 1.14472 1.15084 1.15820 1.16779 1.19155 1.21016 1.21783 1.23942 1.24785 1.29195 1.31259 1.34208 1.36965 1.40496 1.41474 1.45452 1.48453 1.55444 1.75703 5.86500 5.89516 5.90030 8.79495 22.22423 22.35567 22.42993 22.48702 22.50659 22.54465 22.55283 22.57389 22.58511 22.61026 22.62726 22.66013 22.66682 22.69358 22.71153 22.71493 22.74062 22.75287 22.77836 22.79840 31.35101 41.45269 41.56199 217.69640 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 Cl O O N C 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 -0.049482 -0.212074 -0.214198 0.016898 0.091685 0.175222 0.434663 0.152344 0.048403 -0.553422 -0.368538 -0.471707 -0.412665 -0.340662 0.402999 -0.401015 -0.231874 -0.261536 0.319070 -0.361065 -0.360866 -0.203823 -0.203802 -0.117726 0.297217 0.258646 0.257870 0.252837 0.269478 0.288928 0.234320 0.235310 0.254630 0.254549 0.259702 0.259684 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 Cl O O N C C C C C C C C C C C C C C C C C C C C -0.049482 -0.212074 -0.214198 0.016898 0.091685 0.175222 0.434663 0.152344 0.048403 -0.256204 -0.109892 -0.213837 -0.159828 -0.071183 0.402999 -0.112087 0.002446 -0.026226 0.319070 -0.106435 -0.106317 0.055879 0.055882 -0.117726 0.00000 -1.23501169e+00 1.88922323e+00 -6.93726650e-04 4.10510139e+02 -2.89224335e+01 2.79525146e+02 -2.13945411e-02 2.45252108e-02 1.27491590e+02 -49.0432 -7.0807 -5.5412 -0.0017 -0.0017 0.0007 0.3531 29.8094 32.1896 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -49.0383 29.7935 32.1822 50.8737 61.8434 96.2627 105.0838 125.5329 143.3430 176.5416 192.1274 236.4926 255.8349 292.0693 314.7835 318.7096 383.2516 390.4025 399.5771 408.0008 432.6622 475.2658 480.5617 490.4879 499.0320 536.1986 557.8383 563.8942 620.6281 623.2191 625.5318 642.6322 669.9777 701.3707 711.5519 725.0404 741.9406 753.0964 776.2270 784.6696 788.9041 820.3155 831.8304 850.1942 858.2532 859.0464 889.0180 941.6551 946.2432 960.1092 967.1700 969.8246 989.3105 995.0912 995.1416 999.8113 1030.4026 1064.3301 1072.4948 1088.7259 1103.8533 1125.9897 1143.8604 1174.5133 1184.4574 1201.9058 1208.5137 1231.0540 1242.2991 1269.4143 1290.7435 1305.2918 1333.0333 1344.8112 1359.7595 1384.8954 1387.9490 1405.0630 1434.1651 1445.2033 1465.3045 1471.5720 1483.6998 1572.2378 1583.1158 1587.6636 1593.5841 1614.3651 1616.2482 1664.1922 3075.6761 3130.8296 3142.8687 3144.8823 3145.8907 3149.6309 3160.8572 3167.4390 3171.9924 3175.2303 3178.0302 3186.2193 3.8516 11.1053 6.9173 7.9666 8.5217 10.0768 4.6716 7.4972 4.3598 5.5553 7.7672 7.5552 5.7406 7.3293 4.9950 8.0281 3.7816 2.8625 8.4014 2.7595 3.5617 4.5796 8.9027 3.3844 5.2308 5.5594 3.7770 4.9971 4.0647 6.4235 6.9241 7.2776 5.3526 5.6138 5.4291 5.1770 2.1744 4.7251 2.7633 7.4973 2.0148 1.8485 1.2828 1.5047 3.7496 1.5944 1.5530 1.4988 1.7836 1.4229 2.5233 1.3672 1.3667 1.3470 6.7332 4.2128 2.0842 2.3292 2.7292 2.5264 1.3793 1.5343 1.8401 1.1731 1.1303 2.0677 6.9179 2.5931 2.2633 1.4351 1.2549 1.9680 1.7583 5.3531 9.6075 3.5359 4.7087 4.1861 2.7369 3.5425 3.2128 2.5759 4.4542 7.6374 6.6000 7.7923 6.2886 7.0354 7.7366 9.8280 1.0877 1.0862 1.0911 1.0896 1.0895 1.0907 1.0965 1.0926 1.0957 1.0970 1.0968 1.0949 0.0055 0.0058 0.0042 0.0121 0.0192 0.0550 0.0304 0.0696 0.0528 0.1020 0.1689 0.2490 0.2214 0.3684 0.2916 0.4805 0.3273 0.2571 0.7903 0.2707 0.3928 0.6095 1.2114 0.4797 0.7675 0.9417 0.6925 0.9362 0.9224 1.4700 1.5963 1.7708 1.4156 1.6270 1.6195 1.6034 0.7052 1.5789 0.9810 2.7198 0.7388 0.7329 0.5230 0.6408 1.6273 0.6932 0.7232 0.7830 0.9409 0.7728 1.3907 0.7576 0.7881 0.7859 3.9286 2.4812 1.3038 1.5545 1.8496 1.7643 0.9902 1.1461 1.4185 0.9535 0.9343 1.7599 5.9529 2.3154 2.0580 1.3625 1.2318 1.9756 1.8409 5.7040 10.4661 3.9956 5.3444 4.8692 3.3168 4.3593 4.0643 3.2866 5.7772 11.1232 9.7458 11.5726 9.4093 10.8030 11.9073 16.0369 6.0623 6.2732 6.3499 6.3493 6.3529 6.3749 6.4546 6.4587 6.4956 6.5162 6.5264 6.5489 0.1719 0.6955 0.0658 0.8630 0.2503 0.7054 0.4997 0.1065 2.0873 4.6387 0.8829 1.2302 0.2943 0.8329 0.0320 0.3202 0.0021 1.6513 13.5649 1.3368 3.6177 8.7120 2.1664 0.0046 14.0849 4.1512 0.0859 5.7356 3.1738 0.0002 0.5662 1.3090 8.8457 14.2101 11.5089 6.6438 32.1106 23.3680 13.7143 5.4794 50.9216 41.9680 0.5803 0.0374 18.9247 41.0995 0.9058 20.7113 3.5847 1.0702 8.1747 0.0918 0.8214 0.0305 3.5865 66.0545 1.9066 20.0446 58.5110 9.7854 10.3032 15.4553 33.9435 0.2857 2.9753 12.9110 557.3616 10.3906 71.9490 0.3299 0.1016 10.3079 7.7825 0.2588 90.9161 4.6181 7.7083 29.0395 18.4803 42.4843 5.0584 48.9028 83.8015 0.7398 1.0962 13.8121 6.6128 14.9612 69.8214 20.6767 12.1150 1.1993 5.3670 3.8706 4.7136 8.5018 28.0153 1.3692 4.9140 0.7087 16.5148 2.2176 17 8 8 7 6 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 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 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