Gaussian 09 GINC-KIMIK2035 CBGUSER 000240679 EM64L-G09RevD.01 22-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 291.6696999999998 0 1 AuxInfo=1/0/N:22,15,16,20,21,11,13,12,14,18,19,6,8,7,9,17,4,5,10,1,3,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:37ClNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s4;s5;s1s2s3;s6;s7;s8;s9;s11s13;s12s14;s3;s17;s17;s18;s19;s20s21;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20575.inp" -scrdir="/scratch/" chk=000240679.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 000240679 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 10 4 5 10 10 17 6 8 7 9 11 23 12 24 13 25 14 26 15 27 16 28 15 29 16 30 31 32 18 19 20 33 21 34 22 35 22 36 37 1.7848 1.4512 1.4505 1.405 1.2834 1.4221 1.4052 1.4048 1.406 1.4054 1.3963 1.0896 1.3963 1.089 1.3967 1.0894 1.3962 1.0893 1.3989 1.0899 1.3985 1.0898 1.3989 1.09 1.3989 1.09 1.0885 1.0879 1.4071 1.4094 1.3968 1.088 1.3945 1.0894 1.398 1.0896 1.4001 1.0895 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 10 2 2 6 2 2 7 4 4 11 5 5 12 4 4 13 5 5 14 1 1 2 6 6 15 7 7 16 8 8 15 9 9 16 11 11 13 12 12 14 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 2 2 2 3 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 5 10 10 17 6 8 8 7 9 9 11 23 23 12 24 24 13 25 25 14 26 26 2 3 3 15 27 27 16 28 28 15 29 29 16 30 30 13 31 31 14 32 32 18 19 19 20 33 33 21 34 34 22 35 35 22 36 36 21 37 37 118.4964 119.8014 120.9405 127.2794 118.3536 120.5605 121.0844 119.2776 119.8317 120.859 118.996 120.4051 120.5986 119.1021 120.6998 120.1975 118.9578 120.8084 120.2329 119.0538 120.7165 120.2224 112.1145 123.5654 124.3201 120.4513 119.5837 119.9642 120.5179 119.5234 119.9577 120.4814 119.5535 119.965 120.5768 119.4781 119.9451 120.0261 119.9882 119.9855 119.8881 120.0723 120.039 122.698 116.5137 120.6561 119.1521 120.712 120.1352 119.2019 119.8723 120.925 120.5217 119.5423 119.936 120.4783 119.6602 119.8615 119.9885 120.0522 119.9593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 10 4 4 10 10 4 4 5 5 17 17 10 10 2 2 8 8 2 2 6 6 2 2 9 9 2 2 7 7 4 4 23 23 5 5 24 24 4 4 25 25 5 5 26 26 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 3 3 19 19 3 3 18 18 17 17 33 33 17 17 34 34 18 18 35 35 19 19 36 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 4 5 5 5 5 10 10 10 10 10 10 17 17 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 8 6 8 7 9 7 9 1 3 1 3 1 2 18 19 11 23 11 23 13 25 13 25 12 24 12 24 14 26 14 26 15 27 15 27 16 28 16 28 15 29 15 29 16 30 16 30 13 31 13 31 14 32 14 32 11 31 11 31 12 32 12 32 20 33 20 33 21 34 21 34 22 35 22 35 22 36 22 36 21 37 21 37 20 37 20 37 55.0907 -124.4719 -134.8097 45.6277 34.551 -143.4183 -135.4315 46.5993 27.1049 -152.9039 -163.0421 16.9491 7.5394 -172.4508 45.8368 -138.3226 -179.7361 0.4826 -0.1759 -179.9571 -179.8627 -0.211 0.5867 -179.7615 -177.5153 2.7718 0.4325 -179.2804 177.8627 -3.119 -0.0738 178.9445 -0.2288 -179.8982 179.552 -0.1174 -0.3741 179.9817 179.3403 -0.3039 -0.5982 179.497 179.748 -0.1567 -0.3485 179.6479 -179.3717 0.6247 0.2162 -179.6456 179.8844 0.0225 -0.04 -179.7492 179.6027 -0.1065 0.205 -179.9332 -179.8907 -0.0288 0.4076 -179.8831 -179.5887 0.1206 175.9428 -3.7592 0.2698 -179.4323 -176.3306 3.3527 -0.3993 179.2839 0.0651 179.9666 179.7689 -0.3295 0.1954 -179.8557 -179.4844 0.4645 -0.2671 179.8175 179.8317 -0.0837 0.1346 -179.95 -179.8142 0.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70631 LenC2= 12006 LenP2D= 37847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.77D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00436 0.00928 0.01164 0.01229 0.01617 0.01792 0.01908 0.01966 0.02016 0.02032 0.02054 0.02067 0.02071 0.02072 0.02080 0.02086 0.02100 0.02102 0.02103 0.02106 0.02108 0.02112 0.02113 0.02117 0.02118 0.02120 0.02123 0.02124 0.02125 0.02126 0.02132 0.02281 0.03075 0.04768 0.09301 0.15475 0.15951 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16023 0.16026 0.16040 0.16106 0.21407 0.21844 0.22000 0.22002 0.22007 0.22024 0.22218 0.23327 0.23522 0.24123 0.24854 0.25001 0.25232 0.25593 0.28020 0.32067 0.34361 0.34798 0.34809 0.34819 0.34832 0.34851 0.34863 0.34870 0.34890 0.34921 0.34941 0.34992 0.35042 0.35064 0.35253 0.35680 0.37367 0.40544 0.40828 0.41523 0.41616 0.41682 0.41807 0.41949 0.43751 0.44948 0.45077 0.45156 0.45308 0.45368 0.45617 0.45892 0.45940 0.46117 0.46252 0.46376 0.48495 0.52404 0.73370 RFO step: Lambda=-1.50298540D-07. 1 2 3 0.00173154 0.00000130 0.00000000 0.00000073 0.00000031 0.00000031 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 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 3.70843 2.74096 2.74542 2.62775 2.40043 2.65232 2.67343 2.67350 2.67804 2.67789 2.66630 2.06863 2.66778 2.06769 2.66767 2.06885 2.66468 2.06691 2.67418 2.07001 2.67092 2.07031 2.67290 2.06998 2.67383 2.07016 2.06996 2.06955 2.69300 2.68892 2.66538 2.06634 2.66283 2.06826 2.67422 2.07095 2.67505 2.07034 2.07009 2.06526 2.12612 2.08820 2.36826 2.08278 2.10001 2.10009 2.08466 2.10577 2.09258 2.08929 2.08669 2.10718 2.09146 2.09240 2.09933 2.08848 2.08823 2.10644 2.09084 2.09588 2.09646 1.94152 2.13902 2.20212 2.09923 2.08752 2.09637 2.10339 2.08278 2.09698 2.09968 2.08734 2.09615 2.10475 2.08274 2.09568 2.08950 2.09713 2.09656 2.08333 2.10027 2.09959 2.15977 2.03893 2.08354 2.09020 2.09058 2.10240 2.09989 2.06585 2.11744 2.10735 2.08285 2.09298 2.09938 2.08802 2.09576 2.08583 2.09825 2.09909 0.97026 -2.14500 -2.26288 0.90505 0.61487 -2.50654 -2.43723 0.72455 0.53843 -2.63740 -2.69588 0.41148 0.25897 -2.84476 0.45356 -2.73527 -3.11811 0.03030 -0.00285 -3.13762 3.12848 -0.02179 0.01348 -3.13679 -3.11845 0.02566 0.00311 -3.13596 3.12434 -0.01808 0.00303 -3.13939 -0.00676 -3.13629 3.12794 -0.00159 -0.00609 -3.13883 3.13298 0.00024 -0.01458 3.13267 3.13579 -0.00015 -0.00628 -3.14031 3.13614 0.00211 0.00567 -3.13448 3.13514 -0.00502 0.00288 -3.13831 3.13555 -0.00564 0.00506 -3.13797 3.14097 -0.00206 0.00334 -3.13866 3.13731 -0.00469 3.10377 -0.03998 0.01055 -3.13320 -3.11723 0.02307 -0.02071 3.11959 0.00462 -3.13866 -3.13480 0.00511 0.01570 -3.13427 -3.12456 0.00865 -0.00976 3.13860 3.13352 -0.00129 -0.00043 3.13438 -3.13360 0.00121 0.00005 -0.00004 -0.00006 -0.00007 -0.00004 -0.00013 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00003 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00009 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00007 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 -0.00033 -0.00021 -0.00018 -0.00003 0.00008 -0.00020 0.00002 0.00003 -0.00001 0.00001 -0.00004 0.00005 0.00002 0.00005 0.00002 0.00006 -0.00004 0.00007 0.00006 0.00000 0.00001 0.00001 0.00000 0.00001 0.00006 0.00001 0.00002 0.00001 0.00009 0.00008 -0.00004 0.00006 -0.00004 0.00004 0.00002 0.00001 0.00002 0.00001 0.00001 0.00007 0.00006 -0.00007 -0.00052 0.00019 -0.00006 -0.00013 0.00006 0.00004 -0.00010 0.00009 -0.00015 0.00006 0.00008 -0.00009 0.00002 0.00010 -0.00016 0.00006 0.00008 -0.00012 0.00004 -0.00008 0.00016 -0.00007 -0.00002 -0.00001 0.00002 -0.00002 -0.00005 0.00007 -0.00005 0.00000 0.00005 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00027 -0.00023 0.00013 -0.00008 -0.00005 0.00015 -0.00019 0.00005 0.00001 -0.00004 0.00003 -0.00001 -0.00004 0.00005 -0.00005 0.00001 0.00004 0.00028 0.00014 0.00099 0.00085 0.00073 0.00076 0.00003 0.00006 -0.00086 -0.00054 -0.00013 0.00018 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0.00005 0.00010 -0.00006 0.00010 -0.00006 -0.00006 -0.00008 -0.00003 -0.00006 0.00002 0.00007 0.00000 0.00005 0.00003 -0.00001 0.00006 0.00001 0.00002 -0.00011 -0.00002 -0.00015 -0.00001 -0.00002 0.00004 0.00003 -0.00002 -0.00001 0.00011 0.00012 0.00024 -0.00019 -0.00021 -0.00014 -0.00005 -0.00041 0.00000 0.00007 0.00004 0.00006 -0.00007 0.00005 -0.00002 0.00004 -0.00003 0.00006 -0.00009 0.00006 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00007 0.00000 0.00001 0.00000 0.00014 0.00011 -0.00009 0.00007 -0.00010 0.00007 0.00004 0.00001 0.00002 0.00001 0.00000 0.00001 0.00010 -0.00001 -0.00014 0.00021 -0.00014 -0.00008 -0.00001 0.00014 -0.00012 0.00005 -0.00014 0.00009 0.00009 -0.00008 -0.00001 0.00009 -0.00026 0.00016 0.00007 -0.00010 0.00004 -0.00003 0.00006 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 -0.00009 0.00011 -0.00009 0.00002 0.00007 0.00000 -0.00002 0.00002 0.00005 -0.00005 0.00001 -0.00002 0.00005 -0.00004 0.00006 0.00023 -0.00028 0.00013 -0.00006 -0.00007 0.00019 -0.00022 0.00003 0.00005 -0.00010 0.00005 0.00000 -0.00009 0.00009 -0.00008 0.00002 0.00006 0.00082 0.00106 0.00207 0.00231 0.00021 -0.00028 -0.00101 -0.00151 -0.00183 -0.00127 -0.00057 -0.00001 0.00002 -0.00059 -0.00099 -0.00065 0.00016 0.00024 -0.00008 0.00000 -0.00018 -0.00032 0.00006 -0.00009 -0.00015 -0.00031 0.00034 0.00019 0.00020 0.00016 -0.00030 -0.00034 0.00010 0.00008 0.00003 0.00000 -0.00016 -0.00010 0.00000 0.00005 -0.00006 -0.00001 0.00009 0.00014 0.00008 0.00010 0.00012 0.00014 -0.00010 -0.00012 -0.00008 -0.00009 -0.00007 0.00011 -0.00013 0.00005 0.00009 0.00010 0.00003 0.00004 0.00011 -0.00007 0.00009 -0.00009 0.00027 0.00036 -0.00009 0.00000 -0.00026 -0.00033 0.00007 0.00000 0.00004 0.00006 -0.00004 -0.00003 -0.00001 -0.00007 0.00006 -0.00001 0.00001 -0.00010 0.00000 -0.00011 -0.00003 0.00009 0.00004 0.00015 3.70867 2.74077 2.74521 2.62761 2.40038 2.65191 2.67344 2.67357 2.67808 2.67795 2.66623 2.06868 2.66776 2.06774 2.66763 2.06890 2.66459 2.06697 2.67421 2.07001 2.67090 2.07031 2.67291 2.06998 2.67390 2.07016 2.06997 2.06955 2.69314 2.68903 2.66529 2.06641 2.66274 2.06833 2.67426 2.07096 2.67508 2.07035 2.07009 2.06527 2.12623 2.08818 2.36812 2.08299 2.09988 2.10001 2.08465 2.10591 2.09246 2.08934 2.08655 2.10728 2.09155 2.09232 2.09932 2.08857 2.08798 2.10661 2.09091 2.09578 2.09649 1.94149 2.13908 2.20211 2.09921 2.08755 2.09636 2.10337 2.08269 2.09709 2.09960 2.08736 2.09621 2.10475 2.08271 2.09569 2.08954 2.09708 2.09657 2.08331 2.10033 2.09955 2.15983 2.03916 2.08326 2.09033 2.09052 2.10233 2.10008 2.06564 2.11747 2.10740 2.08275 2.09304 2.09938 2.08792 2.09585 2.08575 2.09827 2.09915 0.97108 -2.14394 -2.26081 0.90735 0.61508 -2.50682 -2.43824 0.72304 0.53660 -2.63867 -2.69644 0.41147 0.25899 -2.84535 0.45257 -2.73592 -3.11795 0.03054 -0.00293 -3.13763 3.12830 -0.02212 0.01354 -3.13688 -3.11861 0.02535 0.00346 -3.13578 3.12454 -0.01792 0.00272 -3.13974 -0.00666 -3.13621 3.12796 -0.00159 -0.00624 -3.13893 3.13298 0.00029 -0.01464 3.13267 3.13587 -0.00001 -0.00620 -3.14021 3.13626 0.00225 0.00556 -3.13460 3.13506 -0.00511 0.00281 -3.13820 3.13542 -0.00559 0.00515 -3.13787 3.14100 -0.00202 0.00345 -3.13873 3.13740 -0.00478 3.10405 -0.03962 0.01047 -3.13320 -3.11750 0.02274 -0.02064 3.11960 0.00466 -3.13860 -3.13484 0.00508 0.01569 -3.13435 -3.12450 0.00864 -0.00975 3.13850 3.13353 -0.00141 -0.00046 3.13447 -3.13357 0.00136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000019 0.006458 0.001731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.468608e-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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 10 4 5 10 10 17 6 8 7 9 11 23 12 24 13 25 14 26 15 27 16 28 15 29 16 30 31 32 18 19 20 33 21 34 22 35 22 36 37 1.9624 1.4505 1.4528 1.3905 1.2703 1.4035 1.4147 1.4148 1.4172 1.4171 1.4109 1.0947 1.4117 1.0942 1.4117 1.0948 1.4101 1.0938 1.4151 1.0954 1.4134 1.0956 1.4144 1.0954 1.4149 1.0955 1.0954 1.0952 1.4251 1.4229 1.4105 1.0935 1.4091 1.0945 1.4151 1.0959 1.4156 1.0956 1.0954 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 4 4 5 10 2 2 6 2 2 7 4 4 11 5 5 12 4 4 13 5 5 14 1 1 2 6 6 15 7 7 16 8 8 15 9 9 16 11 11 13 12 12 14 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 2 2 2 3 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 5 10 10 17 6 8 8 7 9 9 11 23 23 12 24 24 13 25 25 14 26 26 2 3 3 15 27 27 16 28 28 15 29 29 16 30 30 13 31 31 14 32 32 18 19 19 20 33 33 21 34 34 22 35 35 22 36 36 21 37 37 118.3306 121.8179 119.6448 135.6914 119.3345 120.3219 120.3263 119.4425 120.6516 119.8959 119.7075 119.5585 120.7328 119.8318 119.8854 120.2827 119.6609 119.6469 120.6903 119.7965 120.0854 120.1181 111.2409 122.5569 126.1722 120.277 119.606 120.1133 120.5155 119.3345 120.1481 120.303 119.5958 120.1004 120.5932 119.332 120.0734 119.7193 120.1566 120.1241 119.3658 120.3368 120.2975 123.7457 116.822 119.3779 119.7598 119.7815 120.4586 120.3148 118.3647 121.3204 120.7424 119.3383 119.9192 120.2855 119.6346 120.0782 119.5092 120.2208 120.2689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 10 10 4 4 10 10 4 4 5 5 17 17 10 10 2 2 8 8 2 2 6 6 2 2 9 9 2 2 7 7 4 4 23 23 5 5 24 24 4 4 25 25 5 5 26 26 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 3 3 19 19 3 3 18 18 17 17 33 33 17 17 34 34 18 18 35 35 19 19 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 4 5 5 5 5 10 10 10 10 10 10 17 17 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 8 6 8 7 9 7 9 1 3 1 3 1 2 18 19 11 23 11 23 13 25 13 25 12 24 12 24 14 26 14 26 15 27 15 27 16 28 16 28 15 29 15 29 16 30 16 30 13 31 13 31 14 32 14 32 11 31 11 31 12 32 12 32 20 33 20 33 21 34 21 34 22 35 22 35 22 36 22 36 21 37 21 37 20 37 20 55.5918 -122.8995 -129.6533 51.8554 35.2295 -143.6141 -139.6427 41.5137 30.85 -151.1118 -154.4623 23.5758 14.8378 -162.9926 25.9872 -156.7192 -178.6544 1.7362 -0.1631 -179.7725 179.2485 -1.2487 0.7722 -179.725 -178.6741 1.4702 0.1783 -179.6774 179.0117 -1.0357 0.1734 -179.8741 -0.3873 -179.6961 179.2175 -0.0913 -0.3488 -179.8416 179.5064 0.0136 -0.8352 179.489 179.6673 -0.0085 -0.3597 -179.9264 179.6878 0.1211 0.3248 -179.5927 179.6301 -0.2875 0.1649 -179.8119 179.6535 -0.3233 0.2901 -179.7923 179.9643 -0.1181 0.1912 -179.8321 179.7546 -0.2686 177.8331 -2.2907 0.6047 -179.5191 -178.6043 1.322 -1.1867 178.7396 0.2646 -179.832 -179.6107 0.2927 0.8998 -179.5805 -179.0243 0.4954 -0.5594 179.8288 179.5377 -0.0741 -0.0247 179.587 -179.5422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.6696999999998 AuxInfo=1/0/N:22,15,16,20,21,11,13,12,14,18,19,6,8,7,9,17,4,5,10,1,3,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:37ClNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s4;s5;s1s2s3;s6;s7;s8;s9;s11s13;s12s14;s3;s17;s17;s18;s19;s20s21;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.654764 0.000000 2.713984 2.377984 0.000000 2.905631 1.451230 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1.410944 4.388427 2.828294 5.505481 4.821652 0.000000 6.541826 3.771944 5.042997 4.312446 2.447811 4.478091 1.411727 5.212540 2.825742 4.836821 5.485969 0.000000 4.284428 3.773773 5.521193 2.443561 4.787760 2.827720 4.787403 1.411668 6.111866 4.437303 2.446989 6.106105 0.000000 6.060233 3.780010 4.267572 4.874279 2.445883 5.103010 2.824133 6.044747 1.410087 4.361071 6.412599 2.441532 7.186345 0.000000 4.941066 4.275806 6.341984 2.825536 5.113504 2.450849 5.028865 2.451206 6.369062 5.158773 1.415115 6.227411 1.414436 7.348269 0.000000 6.887277 4.287024 5.133964 5.123054 2.834412 5.260348 2.452951 6.184059 2.453819 5.132607 6.412282 1.413388 7.193416 1.414931 7.296011 0.000000 3.413977 3.729227 1.403547 4.945564 4.215998 6.068610 5.399519 5.339830 4.056741 2.476909 7.295621 6.256436 6.701114 5.143084 7.571702 6.155292 0.000000 3.363988 4.460971 2.494593 5.566699 5.084523 6.534310 6.400696 6.025155 4.779357 3.152312 7.725831 7.278295 7.296981 5.906312 8.063530 7.074462 1.425076 0.000000 4.713863 4.750085 2.407681 5.982281 5.016736 7.186441 6.003022 6.239526 4.816191 3.633076 8.403817 6.698864 7.611481 5.658777 8.593657 6.553837 1.422917 2.458667 0.000000 4.624582 5.856659 3.762375 6.966315 6.408587 7.940621 7.702359 7.357797 5.982711 4.540682 9.118753 8.496662 8.612667 6.979238 9.422258 8.185995 2.452680 1.410460 2.823287 0.000000 5.675806 6.080058 3.708621 7.300537 6.358999 8.482834 7.380183 7.530847 6.018521 4.886054 9.695954 8.013369 8.875844 6.780087 9.874799 7.749823 2.456497 2.833489 1.409110 2.445385 0.000000 5.646118 6.552918 4.242590 7.732592 6.963990 8.820648 8.138763 8.027619 6.528131 5.259849 10.021741 8.832044 9.329921 7.376540 10.253669 8.497446 2.841288 2.456140 2.449765 1.415135 1.415578 0.000000 4.266650 2.683759 4.913817 2.174323 2.900650 1.094672 3.261261 3.442018 3.647942 3.830270 2.183501 4.205690 3.922306 4.513701 3.446946 4.757624 6.149586 6.534712 7.301206 7.924068 8.565632 8.845955 0.000000 5.335534 2.695279 4.486622 2.656771 2.179636 3.072770 1.094176 3.216966 3.444102 3.918614 3.886517 2.179003 4.009692 3.918293 4.298188 3.444550 5.868265 6.896582 6.465980 8.225666 7.871597 8.661773 3.343364 0.000000 3.230663 2.705419 3.707062 2.175402 3.836304 3.442729 4.120937 1.094786 5.074596 2.901639 3.923035 5.497723 2.183798 6.238499 3.446952 6.425451 4.812258 5.608924 5.555374 6.863300 6.816422 7.395816 4.339741 3.569979 0.000000 4.211068 2.723066 2.718877 4.033711 2.181368 4.479345 3.445092 5.205079 1.093763 2.764967 5.888863 3.919500 6.456603 2.175424 6.749124 3.443895 3.462497 3.935550 4.373241 5.100707 5.451005 5.765478 3.986311 4.348753 5.323019 0.000000 5.634542 4.642799 6.938403 3.434672 5.106611 2.172045 5.036371 3.923689 6.084415 5.730926 1.095403 5.960265 3.441181 6.867841 2.181258 6.820185 8.188640 8.543405 9.335809 9.930887 10.616275 10.890864 2.511551 4.609868 5.018419 6.471176 0.000000 7.432036 4.646402 5.993921 4.969237 3.436928 5.050491 2.169938 5.711036 3.921275 5.766023 5.853315 1.095559 6.439453 3.437536 6.504802 2.180205 7.223876 8.300895 7.584226 9.515921 8.905313 9.796250 4.864633 2.500226 6.014012 5.015036 6.261368 0.000000 4.881680 4.655034 6.138197 3.434759 5.695998 3.923102 5.642631 2.172572 7.037650 5.150762 3.441194 6.946563 1.095388 8.114313 2.180495 8.084578 7.230787 7.847118 8.038390 9.095114 9.255085 9.739400 5.017668 4.790072 2.511456 7.371205 4.348974 7.207694 0.000000 6.666950 4.659089 4.808210 5.820689 3.435186 6.011433 3.919596 7.022063 2.168375 5.048084 7.338219 3.436720 8.187399 1.095481 8.329348 2.180729 5.445123 6.062331 5.892653 6.986570 6.850188 7.352449 5.329521 5.013753 7.189053 2.495580 7.737547 4.347154 9.125679 0.000000 5.880879 5.371174 7.414620 3.920907 6.178871 3.443091 6.004932 3.443252 7.431950 6.231255 2.181699 7.136169 2.180739 8.368332 1.095375 8.246936 8.623089 9.082290 9.638166 10.423591 10.905682 11.268946 4.353238 5.216619 4.352781 7.822799 2.514975 7.312292 2.513533 9.351347 0.000000 7.966879 5.382163 6.130077 6.188012 3.929568 6.248052 3.445583 7.232942 3.445658 6.203923 7.337888 2.181890 8.197080 2.182861 8.246686 1.095157 7.067917 7.980668 7.356666 9.018034 8.481437 9.255178 5.695227 4.349944 7.473906 4.347772 7.663030 2.516768 9.076903 2.516387 9.157099 0.000000 2.744400 4.194095 2.756830 5.162256 4.949986 5.972886 6.327109 5.717499 4.686626 2.973046 7.120898 7.273926 6.902901 5.907132 7.532602 7.103952 2.185054 1.093461 3.449682 2.179144 3.926947 3.447694 5.928126 6.802405 5.471212 3.780124 7.869407 8.316323 7.519195 6.092559 8.525065 8.049399 0.000000 5.163764 4.696717 2.592529 5.904300 4.797265 7.152059 5.566844 6.090921 4.723989 3.799608 8.346506 6.183117 7.460996 5.433318 8.485858 6.129113 2.168483 3.441080 1.094479 3.917469 2.187890 3.449699 7.315964 5.981193 5.356469 4.525400 9.302957 6.974220 7.852660 5.764103 9.523964 6.891038 4.341417 0.000000 5.036289 6.567349 4.656648 7.599827 7.176141 8.470521 8.521594 8.021404 6.702332 5.270884 9.606767 9.328941 9.208383 7.707609 9.943376 8.975805 3.443071 2.169125 3.919167 1.095902 3.439546 2.179602 8.409703 9.053155 7.597625 5.738788 10.360388 10.373235 9.699327 7.647792 10.911957 9.802357 2.501744 5.013287 0.000000 6.678007 6.916854 4.577538 8.136395 7.095170 9.356453 7.996381 8.299923 6.757209 5.792174 10.561880 8.532582 9.640364 7.382967 10.693513 8.256743 3.446582 3.929060 2.170850 3.440246 1.095578 2.181443 9.460123 8.472706 7.520142 6.283680 11.503362 9.357515 9.962663 7.423604 11.717617 8.908228 5.022518 2.519846 4.347880 0.000000 6.631572 7.644933 5.337842 8.816110 8.040942 9.894800 9.211698 9.088607 7.550983 6.346391 11.087798 9.864591 10.373070 8.337458 11.308060 9.474216 3.936731 3.447199 3.442639 2.182462 2.183376 1.095444 9.906818 9.746444 8.436126 6.763643 11.949442 10.824566 10.750561 8.233407 12.311851 10.185733 4.351167 4.358498 2.513122 2.516830 0.000000 0.3628787 0.1803298 0.1329008 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= 246 246 246 246 246 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 13861 NPrTT= 70631 LenC2= 11964 LenP2D= 37646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.35D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 245 245 245 246 246 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1300.93774867813 -1300.69656382373 0.241184854407 -1301.17969829809 -0.483134474361 -1301.18053639613 -0.000838098037 -1301.29284260342 -0.112306207295 -1301.33480842388 -0.041965820456 -1301.33636076356 -0.001552339688 -1301.33669345212 -0.000332688558 -1301.33671401652 -0.000020564395 -1301.33657234627 0.000141670247 -1301.33657035668 0.000001989587 -1301.33657363471 -0.000003278030 -1301.33657375667 -0.000000121960 -1301.33657393206 -0.000000175389 -1301.33657394203 -0.000000009964 -1301.33657394272 -0.000000000690 -1301.33657394289 -0.000000000170 -1301.33657394288 0.000000000006 -1301.33657394 18 1.296493607006e+03 -6.578066818496e+03 2.215236787525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.36146017e-01 2.52384737e-02 3.40737017e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012911649 -0.035224007 0.018534251 -0.002328657 -0.002362430 -0.004259959 -0.004428821 0.000491834 -0.001937885 -0.006662858 0.013786903 0.001627990 -0.007056794 -0.014502306 0.002981456 -0.000777173 0.003580664 0.001628439 0.000717225 -0.005206893 -0.001916336 -0.001585462 0.001676709 -0.004347133 -0.004888489 -0.001427794 0.002356399 0.013383464 0.028287229 -0.011648082 0.009103153 0.001204436 0.007181165 0.008563008 0.002180665 -0.005955285 -0.001693427 -0.008320128 -0.006947799 -0.005687320 0.007374121 0.005197183 0.007245588 -0.008525889 0.000404393 0.004455350 0.010084147 -0.001553353 0.021110855 0.005606265 -0.003398109 0.001177165 -0.000760467 0.005423748 0.002289407 0.001960110 -0.003103713 -0.004115634 -0.002793186 0.008800164 -0.005687742 0.001094183 -0.009424742 -0.011531997 -0.000448170 -0.000619333 -0.001023590 0.002781609 0.001454717 0.000651441 -0.003256092 -0.000861354 -0.002015799 0.001281300 -0.002096125 -0.001626194 -0.001616884 0.001461458 0.002871552 0.000045224 0.002588529 0.003080505 0.000570470 -0.002466817 -0.000210985 -0.002849982 -0.002420505 -0.001513801 0.002853259 0.001968802 0.003171475 -0.003528789 0.000110963 0.001934271 0.004715628 -0.000515757 0.002526274 0.000067160 0.002876242 0.003189620 0.001093851 -0.001251518 -0.002177112 -0.000838745 0.003632422 -0.002180684 0.000860701 -0.003623307 -0.005366162 0.000065291 0.000118792 0.035224007 0.006974466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1301.34844735146 -1301.34850513461 -0.000057783151 -1301.34850431643 0.000000818181 -1301.34850540940 -0.000001092972 -1301.34850546721 -0.000000057816 -1301.34850549925 -0.000000032039 -1301.34850549986 -0.000000000613 -1301.34850549998 -0.000000000117 -1301.34850549998 0.000000000002 -1301.34850550 9 1.295624985902e+03 -6.530875068513e+03 2.192209417307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.678568 -14.063119 -14.012152 -10.026907 -9.960328 -9.959125 -9.950899 -9.916827 -9.916765 -9.916512 -9.916283 -9.915367 -9.914539 -9.914175 -9.914044 -9.913858 -9.911477 -9.907587 -9.907344 -9.906103 -9.905658 -9.905063 -9.157093 -6.981749 -6.970276 -6.969359 -0.922698 -0.859076 -0.787838 -0.780018 -0.767840 -0.729267 -0.698454 -0.689226 -0.684292 -0.682712 -0.675976 -0.664312 -0.598529 -0.573978 -0.563750 -0.555989 -0.548755 -0.542839 -0.510145 -0.496337 -0.487331 -0.453215 -0.442330 -0.439054 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74385 1.22399 0.97492 1.01042 1.08702 0.92052 1.80175 1.78915 1.79591 0.22763 0.22920 0.22870 0.90721 0.73941 0.82581 0.95807 0.76110 0.89300 1.15910 0.83107 0.80970 0.75101 0.94142 0.95830 1.20340 0.04150 0.13297 0.43068 1.15940 0.83068 0.85838 0.66694 0.98225 1.03553 1.00861 -0.09589 0.24313 0.27473 1.17439 0.81402 0.76028 0.35667 0.83302 0.84383 0.89117 -0.00651 -0.01938 -0.03811 1.17441 0.81404 0.76451 0.34219 0.89899 0.80499 0.85784 -0.01975 -0.09671 0.05804 1.17438 0.81403 0.75443 0.53582 0.86962 0.89744 0.84930 0.10424 0.17389 0.18489 1.17436 0.81405 0.75370 0.53278 0.87032 0.93739 0.81395 0.14495 0.11341 0.20282 1.17439 0.81403 0.75496 0.53443 0.88630 0.87279 0.85466 0.16067 0.08455 0.19248 1.17437 0.81406 0.75422 0.53011 0.88649 0.91084 0.82227 0.19871 0.03758 0.22162 1.17458 0.81415 0.76372 0.59898 0.87086 0.80903 0.79396 0.10973 0.16211 0.17388 1.17442 0.81415 0.75605 0.52427 0.87711 0.86723 0.86009 0.15401 0.02254 0.15630 1.17442 0.81414 0.75596 0.52572 0.87562 0.90853 0.81974 0.17826 -0.03923 0.19998 1.17442 0.81415 0.75619 0.52728 0.86136 0.88450 0.85837 0.03537 0.15627 0.14090 1.17442 0.81415 0.75615 0.52865 0.86377 0.92424 0.81600 0.09322 0.07586 0.17111 1.17442 0.81417 0.75581 0.53754 0.87672 0.88108 0.84343 0.14286 0.13090 0.08560 1.17441 0.81418 0.75487 0.53425 0.85760 0.93428 0.81284 0.08432 0.12855 0.15377 1.17438 0.81416 0.76645 0.34927 0.81730 0.83450 0.92975 -0.07232 0.14991 -0.08499 1.17438 0.81406 0.75532 0.52683 0.91944 0.78570 0.90790 0.05589 0.23614 0.16944 1.17440 0.81406 0.75479 0.55384 0.92560 0.78023 0.90393 0.06939 0.22151 0.18673 1.17442 0.81414 0.75651 0.52437 0.91572 0.77640 0.91074 0.01694 0.21857 0.10389 1.17442 0.81417 0.75627 0.51516 0.91626 0.78010 0.90838 0.00214 0.23114 0.10292 1.17442 0.81418 0.75542 0.53284 0.93652 0.77815 0.88713 0.14926 0.20941 0.01259 0.51358 0.22531 0.51369 0.22268 0.51361 0.22632 0.51413 0.23242 0.51539 0.25456 0.51557 0.25532 0.51525 0.25430 0.51553 0.25450 0.51535 0.25313 0.51544 0.25340 0.51222 0.22404 0.51322 0.23269 0.51562 0.25748 0.51598 0.25563 0.51570 0.25529 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.117664 -0.259148 0.036232 0.390618 0.401440 -0.358033 -0.357725 -0.329252 -0.350269 -0.271001 -0.206170 -0.213133 -0.208815 -0.217556 -0.242528 -0.249068 0.321598 -0.345120 -0.384472 -0.211714 -0.200971 -0.249915 0.261112 0.263630 0.260075 0.253459 0.230046 0.229101 0.230444 0.229970 0.231522 0.231164 0.263745 0.254092 0.226899 0.228394 0.229010 0.00000 7.21339886e-01 5.08543882e-01 -1.51653472e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8335 1.2926 -0.3855 2.2762 -115.5791 -128.3800 -129.5902 -6.3286 -0.5713 3.0707 8.9374 -3.8636 -5.0738 -6.3286 -0.5713 3.0707 -17.3345 93.3953 -35.2823 61.1046 14.5819 -4.2839 -2.3331 25.5563 -27.4366 1.3526 -6290.3915 -3117.1514 -748.7706 181.6622 -80.8471 310.7663 306.2550 -109.5581 218.0878 -1637.6301 -1180.5670 -698.6675 -60.7833 -84.2958 98.5479 0 -1301.3485055 6.506E-9 3.631E-5 6.644719,-2.8724985,-3.7722205,-4.7051861,-0.4247665,2.2829574 C01 [X(C19H15Cl1N2)] 0.7213399 0.5085439 -0.1516535 @ -0.000020884 -0.000044690 0.000021436 -0.000026145 -0.000022501 -0.000093285 -0.000075913 0.000005202 0.000026449 -0.000036383 0.000086717 0.000068975 -0.000019208 -0.000086479 0.000044096 0.000033393 -0.000048607 -0.000004515 -0.000002088 0.000041854 -0.000015763 0.000058501 -0.000038470 -0.000014590 0.000014988 0.000059443 -0.000027359 0.000035947 0.000082097 0.000017246 -0.000014008 0.000023595 0.000015692 -0.000004803 0.000008452 0.000001850 -0.000008652 -0.000005823 0.000001986 -0.000029334 -0.000026684 0.000006077 -0.000005005 0.000016293 0.000002572 0.000021977 -0.000008239 -0.000012575 0.000222344 0.000011069 -0.000033433 -0.000075619 -0.000007043 -0.000008708 -0.000112192 -0.000014704 0.000007806 0.000038278 -0.000013569 0.000000014 0.000027848 -0.000017380 -0.000007930 -0.000020299 0.000009959 -0.000010915 -0.000012214 0.000016183 0.000004845 0.000002574 -0.000006889 -0.000000335 -0.000016977 0.000016489 0.000008501 -0.000019671 -0.000011219 -0.000000007 -0.000000551 0.000002380 0.000006188 -0.000000978 -0.000009195 -0.000002313 0.000004798 0.000003783 0.000009094 -0.000004735 0.000000237 -0.000004144 0.000008978 0.000006684 0.000011072 -0.000010774 0.000003887 -0.000003709 0.000011281 -0.000009367 0.000013481 0.000016938 -0.000002135 -0.000010478 0.000006131 -0.000004455 0.000000015 0.000010468 -0.000004348 -0.000011150 0.000001986 -0.000012529 -0.000006191 291.6696999999998 AuxInfo=1/0/N:22,15,16,20,21,11,13,12,14,18,19,6,8,7,9,17,4,5,10,1,3,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:37ClNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s4;s5;s1s2s3;s6;s7;s8;s9;s11s13;s12s14;s3;s17;s17;s18;s19;s20s21;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000240679 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H15ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.6696999999998 0 1 AuxInfo=1/0/N:22,15,16,20,21,11,13,12,14,18,19,6,8,7,9,17,4,5,10,1,3,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:37ClNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s4;s5;s1s2s3;s6;s7;s8;s9;s11s13;s12s14;s3;s17;s17;s18;s19;s20s21;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15022.inp" -scrdir="/scratch/" chk=000240679-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 000240679 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000052 0.060464 0.023422 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.267060e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1741.6921841605 258 600 258 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.6696999999998 AuxInfo=1/0/N:22,15,16,20,21,11,13,12,14,18,19,6,8,7,9,17,4,5,10,1,3,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:37ClNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s4;s5;s1s2s3;s6;s7;s8;s9;s11s13;s12s14;s3;s17;s17;s18;s19;s20s21;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.786026 0.000000 2.854385 2.373228 0.000000 3.034646 1.450455 3.636274 0.000000 4.130454 1.452816 2.906118 2.492894 0.000000 3.903842 2.473018 4.786907 1.414720 3.065899 0.000000 5.263066 2.478527 4.065996 2.937990 1.417161 3.312478 0.000000 3.289084 2.485421 4.125125 1.414753 3.601307 2.454415 3.818314 0.000000 4.650150 2.493582 3.052910 3.717841 1.417076 4.119627 2.453232 4.899985 0.000000 1.962414 1.390546 1.270254 2.482775 2.458205 3.612794 3.647812 3.082602 2.989551 0.000000 4.778134 3.765247 6.031264 2.443484 4.396800 1.410945 4.388427 2.828294 5.505482 4.821653 0.000000 6.541826 3.771945 5.042997 4.312446 2.447811 4.478091 1.411727 5.212540 2.825743 4.836821 5.485969 0.000000 4.284428 3.773773 5.521193 2.443561 4.787760 2.827720 4.787403 1.411668 6.111866 4.437303 2.446989 6.106105 0.000000 6.060234 3.780010 4.267573 4.874280 2.445884 5.103011 2.824133 6.044748 1.410088 4.361071 6.412601 2.441532 7.186346 0.000000 4.941065 4.275806 6.341984 2.825536 5.113504 2.450848 5.028865 2.451206 6.369062 5.158773 1.415114 6.227411 1.414436 7.348270 0.000000 6.887276 4.287024 5.133963 5.123054 2.834412 5.260348 2.452951 6.184058 2.453819 5.132607 6.412282 1.413388 7.193416 1.414931 7.296011 0.000000 3.413977 3.729227 1.403547 4.945564 4.215997 6.068609 5.399519 5.339831 4.056740 2.476909 7.295622 6.256436 6.701114 5.143084 7.571702 6.155291 0.000000 3.363988 4.460970 2.494593 5.566699 5.084522 6.534309 6.400696 6.025155 4.779356 3.152312 7.725831 7.278295 7.296981 5.906312 8.063530 7.074462 1.425076 0.000000 4.713863 4.750085 2.407681 5.982282 5.016736 7.186441 6.003021 6.239527 4.816191 3.633076 8.403817 6.698864 7.611482 5.658777 8.593657 6.553836 1.422917 2.458666 0.000000 4.624583 5.856659 3.762375 6.966316 6.408587 7.940621 7.702360 7.357797 5.982711 4.540682 9.118754 8.496662 8.612667 6.979239 9.422258 8.185995 2.452680 1.410460 2.823287 0.000000 5.675806 6.080058 3.708621 7.300537 6.358998 8.482834 7.380183 7.530847 6.018521 4.886054 9.695954 8.013369 8.875844 6.780087 9.874799 7.749823 2.456497 2.833489 1.409110 2.445385 0.000000 5.646118 6.552918 4.242590 7.732592 6.963990 8.820647 8.138763 8.027619 6.528131 5.259849 10.021741 8.832044 9.329921 7.376540 10.253669 8.497445 2.841288 2.456140 2.449764 1.415135 1.415577 0.000000 4.266650 2.683760 4.913817 2.174323 2.900650 1.094672 3.261261 3.442018 3.647943 3.830270 2.183502 4.205690 3.922307 4.513702 3.446945 4.757625 6.149586 6.534712 7.301207 7.924068 8.565632 8.845956 0.000000 5.335533 2.695279 4.486622 2.656772 2.179636 3.072770 1.094176 3.216966 3.444102 3.918614 3.886518 2.179003 4.009692 3.918292 4.298188 3.444550 5.868265 6.896582 6.465979 8.225666 7.871597 8.661772 3.343365 0.000000 3.230662 2.705418 3.707061 2.175402 3.836303 3.442729 4.120937 1.094786 5.074596 2.901639 3.923035 5.497722 2.183798 6.238499 3.446952 6.425450 4.812257 5.608923 5.555374 6.863300 6.816421 7.395815 4.339741 3.569979 0.000000 4.211068 2.723066 2.718877 4.033712 2.181367 4.479345 3.445092 5.205079 1.093763 2.764967 5.888864 3.919500 6.456604 2.175424 6.749124 3.443894 3.462497 3.935550 4.373240 5.100707 5.451005 5.765478 3.986311 4.348753 5.323019 0.000000 5.634542 4.642800 6.938403 3.434672 5.106611 2.172045 5.036371 3.923690 6.084416 5.730926 1.095404 5.960265 3.441182 6.867842 2.181259 6.820185 8.188641 8.543405 9.335809 9.930888 10.616276 10.890864 2.511551 4.609869 5.018420 6.471176 0.000000 7.432035 4.646402 5.993921 4.969238 3.436928 5.050491 2.169938 5.711036 3.921275 5.766023 5.853315 1.095559 6.439453 3.437536 6.504802 2.180205 7.223875 8.300895 7.584225 9.515921 8.905313 9.796249 4.864633 2.500226 6.014011 5.015035 6.261368 0.000000 4.881679 4.655034 6.138197 3.434758 5.695998 3.923102 5.642631 2.172572 7.037649 5.150761 3.441193 6.946563 1.095387 8.114313 2.180495 8.084577 7.230787 7.847117 8.038390 9.095114 9.255084 9.739400 5.017667 4.790072 2.511456 7.371205 4.348974 7.207694 0.000000 6.666949 4.659089 4.808210 5.820689 3.435186 6.011433 3.919596 7.022063 2.168375 5.048083 7.338219 3.436720 8.187399 1.095481 8.329347 2.180729 5.445122 6.062331 5.892653 6.986571 6.850188 7.352449 5.329521 5.013752 7.189053 2.495579 7.737547 4.347154 9.125679 0.000000 5.880879 5.371174 7.414619 3.920906 6.178871 3.443091 6.004931 3.443252 7.431950 6.231255 2.181697 7.136169 2.180739 8.368332 1.095375 8.246936 8.623089 9.082290 9.638166 10.423591 10.905682 11.268946 4.353238 5.216619 4.352782 7.822799 2.514975 7.312292 2.513533 9.351346 0.000000 7.966878 5.382163 6.130077 6.188012 3.929568 6.248051 3.445583 7.232941 3.445658 6.203923 7.337888 2.181890 8.197080 2.182860 8.246686 1.095156 7.067916 7.980667 7.356665 9.018034 8.481436 9.255177 5.695227 4.349943 7.473906 4.347771 7.663030 2.516768 9.076902 2.516386 9.157098 0.000000 2.744400 4.194094 2.756830 5.162256 4.949985 5.972886 6.327109 5.717499 4.686626 2.973046 7.120899 7.273926 6.902901 5.907132 7.532602 7.103952 2.185054 1.093461 3.449682 2.179144 3.926947 3.447694 5.928126 6.802405 5.471211 3.780124 7.869408 8.316322 7.519195 6.092559 8.525065 8.049399 0.000000 5.163764 4.696716 2.592529 5.904300 4.797264 7.152058 5.566844 6.090921 4.723989 3.799608 8.346506 6.183116 7.460996 5.433317 8.485858 6.129112 2.168483 3.441080 1.094479 3.917470 2.187890 3.449698 7.315965 5.981192 5.356469 4.525400 9.302957 6.974220 7.852660 5.764103 9.523964 6.891037 4.341417 0.000000 5.036289 6.567349 4.656649 7.599827 7.176141 8.470521 8.521594 8.021404 6.702332 5.270884 9.606768 9.328941 9.208384 7.707610 9.943376 8.975805 3.443071 2.169126 3.919167 1.095902 3.439547 2.179603 8.409704 9.053155 7.597625 5.738789 10.360389 10.373236 9.699327 7.647792 10.911957 9.802357 2.501744 5.013287 0.000000 6.678007 6.916854 4.577538 8.136396 7.095170 9.356453 7.996381 8.299923 6.757209 5.792174 10.561880 8.532583 9.640365 7.382967 10.693514 8.256743 3.446582 3.929060 2.170850 3.440246 1.095578 2.181442 9.460124 8.472706 7.520142 6.283680 11.503363 9.357515 9.962663 7.423604 11.717618 8.908228 5.022518 2.519846 4.347880 0.000000 6.631572 7.644933 5.337842 8.816110 8.040941 9.894800 9.211698 9.088607 7.550982 6.346391 11.087798 9.864591 10.373070 8.337458 11.308060 9.474216 3.936731 3.447199 3.442639 2.182462 2.183376 1.095445 9.906818 9.746444 8.436126 6.763643 11.949442 10.824566 10.750561 8.233407 12.311851 10.185733 4.351167 4.358498 2.513122 2.516829 0.000000 C19H15ClN2 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 0 291.6696999999998 AuxInfo=1/0/N:22,15,16,20,21,11,13,12,14,18,19,6,8,7,9,17,4,5,10,1,3,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:37ClNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s4;s5;s1s2s3;s6;s7;s8;s9;s11s13;s12s14;s3;s17;s17;s18;s19;s20s21;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3628787 0.1803298 0.1329008 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= 13861 NPrTT= 70631 LenC2= 11964 LenP2D= 37646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.35D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 246 246 246 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1300.98300732154 -1300.73450013364 0.248507187899 -1301.19615152711 -0.461651393469 -1301.22832395567 -0.032172428560 -1301.33226771572 -0.103943760046 -1301.34605324218 -0.013785526466 -1301.34819286256 -0.002139620375 -1301.34841117868 -0.000218316125 -1301.34847298872 -0.000061810039 -1301.34855384908 -0.000080860360 -1301.34855197926 0.000001869822 -1301.34855471192 -0.000002732666 -1301.34855462144 0.000000090485 -1301.34855482795 -0.000000206507 -1301.34855483414 -0.000000006195 -1301.34855483451 -0.000000000367 -1301.34855483462 -0.000000000109 -1301.34855483466 -0.000000000045 -1301.34855483 18 1.295624839968e+03 -6.530874933933e+03 2.192209354969e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862143. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 8.71D+02 1.99D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.61D+02 2.24D+00. 111 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 8.20D-01 6.63D-02. 111 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 5.45D-04 1.54D-03. 90 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 1.37D-07 3.60D-05. 13 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 1.41D-11 2.31D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 2.59D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 550 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.668 10.372 236.659 -2.202 4.245 162.964 624.219 39.730 445.573 -1.948 22.572 341.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3602.600S 2018-01-22T10:14:00.000+01:00 -100.67857 -14.06312 -14.01215 -10.02691 -9.96034 -9.95912 -9.95090 -9.91683 -9.91676 -9.91651 -9.91628 -9.91537 -9.91454 -9.91419 -9.91405 -9.91387 -9.91148 -9.90758 -9.90734 -9.90610 -9.90565 -9.90506 -9.15710 -6.98175 -6.97028 -6.96936 -0.92270 -0.85907 -0.78784 -0.78002 -0.76784 -0.72927 -0.69845 -0.68923 -0.68429 -0.68272 -0.67597 -0.66431 -0.59853 -0.57398 -0.56375 -0.55599 -0.54875 -0.54284 -0.51015 -0.49634 -0.48733 -0.45322 -0.44233 -0.43905 -0.42825 -0.41274 -0.40952 -0.40387 -0.39837 -0.39020 -0.38653 -0.38540 -0.38282 -0.37408 -0.36197 -0.34096 -0.33754 -0.33077 -0.32504 -0.32101 -0.31975 -0.31452 -0.31136 -0.30546 -0.27501 -0.26758 -0.25522 -0.24274 -0.23706 -0.23345 -0.23047 -0.22509 -0.21075 -0.18669 -0.07672 -0.05829 -0.05124 -0.04088 -0.03914 -0.03679 -0.02044 0.00549 0.07982 0.08562 0.09189 0.09518 0.09996 0.10743 0.12401 0.12644 0.12882 0.13173 0.13240 0.13421 0.13705 0.14150 0.14346 0.14985 0.15156 0.15734 0.16588 0.17945 0.19688 0.19918 0.20782 0.21101 0.21817 0.22134 0.23558 0.23919 0.25195 0.25988 0.26105 0.26482 0.27188 0.27529 0.27609 0.28420 0.28957 0.29523 0.30897 0.31803 0.31988 0.32555 0.33053 0.33374 0.33879 0.34071 0.34461 0.34746 0.35214 0.35502 0.35925 0.36537 0.36863 0.37084 0.38105 0.38406 0.38456 0.38670 0.39015 0.39479 0.39854 0.40346 0.40465 0.40893 0.42359 0.42513 0.42712 0.43504 0.44172 0.44490 0.45177 0.45697 0.46221 0.46922 0.47794 0.48121 0.49133 0.51262 0.51881 0.53103 0.54796 0.57363 0.58738 0.58883 0.59902 0.59990 0.61036 0.61306 0.61946 0.62479 0.63418 0.63881 0.64490 0.65188 0.66104 0.67021 0.67580 0.69679 0.70078 0.71025 0.72856 0.74067 0.75760 0.77977 0.81935 0.82604 0.86668 0.87092 0.90139 0.90417 0.91104 0.92132 0.92269 0.93189 0.93947 0.95341 0.96494 0.97836 0.99133 0.99808 1.01273 1.03680 1.03844 1.04898 1.06783 1.10377 1.11701 1.12778 1.14804 1.15638 1.16815 1.17833 1.20123 1.24199 1.25636 1.26046 1.30252 1.34705 1.36091 1.44901 1.47977 1.49005 1.50553 1.55293 5.92556 5.94384 5.98670 8.82077 22.26299 22.30632 22.34411 22.44302 22.53085 22.53810 22.54097 22.55201 22.55501 22.55697 22.62233 22.62866 22.63126 22.66227 22.67208 22.67845 22.76070 22.76342 22.77075 31.54505 31.55544 217.71388 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.117627 -0.259222 0.036370 0.390663 0.401390 -0.358078 -0.357710 -0.329170 -0.350314 -0.271116 -0.206192 -0.213039 -0.208852 -0.217525 -0.242519 -0.249087 0.321436 -0.345115 -0.384340 -0.211667 -0.201016 -0.249899 0.261161 0.263635 0.260015 0.253441 0.230057 0.229068 0.230476 0.229959 0.231517 0.231177 0.263754 0.254069 0.226879 0.228419 0.229001 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 Cl N N C C C C C C C C C C C C C C C C C C C -0.117627 -0.259222 0.036370 0.390663 0.401390 -0.096917 -0.094075 -0.069154 -0.096873 -0.271116 0.023866 0.016029 0.021624 0.012434 -0.011002 -0.017910 0.321436 -0.081361 -0.130271 0.015212 0.027403 -0.020898 0.00000 -6.01824742e-01 6.58030594e-01 8.45096385e-02 3.48668226e+02 1.03720967e+01 2.36659392e+02 -2.20214676e+00 4.24519720e+00 1.62964179e+02 -7.4113 -3.1739 0.0008 0.0010 0.0010 6.6564 17.8690 26.5654 31.1818 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0648 26.4508 31.0564 45.8183 54.3440 66.3238 71.0369 120.6109 132.5798 199.7102 212.9062 240.5581 254.9957 257.8871 308.4026 333.2564 405.1619 408.0261 408.2947 424.3905 468.5162 481.7528 519.7754 524.8931 545.9990 573.2307 606.1920 611.8064 616.6462 624.2851 654.3142 692.3367 693.2293 696.7139 737.7646 761.3039 767.9742 775.9028 795.2268 835.2658 841.5921 844.9132 906.7949 914.2825 918.6921 934.8759 968.9937 973.0456 974.8533 985.7170 987.5816 989.2379 989.7262 990.9512 994.4348 1021.0506 1022.8524 1027.2662 1077.5766 1079.2756 1085.0065 1101.2365 1169.8209 1172.4524 1172.8472 1179.3413 1183.0439 1187.8773 1201.0701 1255.9870 1299.7084 1312.4191 1315.9980 1333.8842 1374.2024 1378.4152 1387.4662 1439.1983 1439.7209 1445.4318 1477.2548 1478.3406 1481.5724 1577.0447 1591.5314 1597.4231 1603.0228 1604.0926 1609.3870 1757.8582 3127.9091 3131.0836 3131.3469 3138.0390 3140.2037 3140.5296 3152.5148 3155.3650 3156.0958 3160.6766 3164.5750 3167.1534 3172.0133 3174.0882 3175.1199 4.8267 4.1139 5.7135 4.9552 4.5108 4.9247 5.9501 6.9277 5.6219 5.4271 7.6570 5.0456 5.8290 6.8808 4.7736 6.1038 2.8589 2.9078 2.8575 6.0336 4.4694 4.3590 3.9455 6.9309 4.9283 6.7115 6.1731 6.2908 6.4090 6.8945 6.4386 1.9275 2.0101 1.9627 3.3569 1.7800 1.8302 2.2658 4.6723 1.2593 1.2475 1.2492 1.6170 1.5933 1.4440 3.1220 1.3775 1.3797 1.3875 5.7457 5.0605 5.8297 1.3810 1.3252 1.3239 2.3457 2.2549 2.0148 1.8069 1.5578 1.6236 2.6100 1.0678 1.0517 1.0490 1.2147 1.1136 1.1402 2.7530 4.4448 2.2170 1.3952 1.3594 1.8864 6.1616 8.1806 10.0423 2.3990 2.2906 2.3288 2.3170 2.2571 2.4420 6.0233 6.4026 6.6449 6.1315 6.1190 6.1307 12.5690 1.0849 1.0849 1.0849 1.0894 1.0885 1.0890 1.0929 1.0940 1.0931 1.0970 1.0961 1.0965 1.1016 1.1007 1.0990 0.0008 0.0017 0.0032 0.0061 0.0078 0.0128 0.0177 0.0594 0.0582 0.1275 0.2045 0.1720 0.2233 0.2696 0.2675 0.3994 0.2765 0.2852 0.2807 0.6403 0.5780 0.5961 0.6280 1.1251 0.8656 1.2994 1.3365 1.3873 1.4359 1.5831 1.6241 0.5444 0.5692 0.5613 1.0765 0.6078 0.6360 0.8037 1.7409 0.5176 0.5206 0.5254 0.7834 0.7847 0.7181 1.6077 0.7621 0.7697 0.7769 3.2892 2.9080 3.3612 0.7970 0.7667 0.7714 1.4408 1.3899 1.2527 1.2362 1.0691 1.1261 1.8649 0.8609 0.8518 0.8502 0.9954 0.9183 0.9479 2.3399 4.1312 2.2066 1.4159 1.3871 1.9775 6.8556 9.1579 11.3901 2.9276 2.7974 2.8667 2.9791 2.9063 3.1582 8.8262 9.5551 9.9902 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