Gaussian 09 GINC-KIMIK2033 CBGUSER 000217802 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 287.6363999999998 0 1 AuxInfo=1/0/N:14,12,13,19,20,17,18,9,10,8,7,6,21,16,15,11,1,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:40ClO1O1NNCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s4;s4;s2s4s6;s9;s10;s12s13;s3s5s8;s5;s16;s16;s17;s18;s1s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10193.inp" -scrdir="/scratch/" chk=000217802.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 000217802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 16 16 14 14 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 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 11 15 9 10 11 7 15 16 7 8 11 22 23 24 15 25 26 12 27 28 13 29 30 14 31 32 14 33 34 35 36 17 18 19 37 20 38 21 39 21 40 1.7251 1.2229 1.2103 1.4949 1.4872 1.4025 1.4947 1.4149 1.4272 1.5517 1.5369 1.532 1.1162 1.1195 1.1084 1.5207 1.1112 1.1055 1.5367 1.1115 1.1166 1.5391 1.1084 1.1157 1.5341 1.1064 1.1083 1.5349 1.1069 1.1062 1.1067 1.1074 1.4126 1.4111 1.3921 1.0969 1.3958 1.0874 1.3983 1.0912 1.3953 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 9 9 10 7 7 15 7 7 7 8 8 11 5 5 5 6 6 23 6 6 6 15 15 25 4 4 4 12 12 27 4 4 4 13 13 29 2 2 4 9 9 9 14 14 31 10 10 10 14 14 33 12 12 12 13 13 35 3 3 5 5 5 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 11 11 15 16 16 8 11 22 11 22 22 6 23 24 23 24 24 15 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 4 6 6 14 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 5 8 8 17 18 18 19 37 37 20 38 38 21 39 39 21 40 40 19 20 20 113.0309 117.403 123.3541 111.9581 121.0953 126.8629 105.5685 110.5532 109.1015 112.1134 110.2916 109.1387 105.4606 110.3295 110.5332 110.9226 111.3704 108.2321 106.7377 112.4257 112.7879 109.1216 110.0727 105.6868 111.4388 107.5957 109.0501 110.927 110.4271 107.2623 111.3772 111.0202 107.3223 110.6363 110.013 106.2895 120.1023 121.4229 118.2887 111.4113 109.5594 109.6266 110.2786 110.0163 105.7932 110.8661 110.1185 109.7074 109.7718 110.1862 106.0807 111.1441 109.9084 109.9015 109.8984 109.906 105.9518 125.2599 126.1353 108.6011 120.0738 120.0213 119.903 119.9858 120.4214 119.5914 119.8961 121.4039 118.6967 119.2795 120.262 120.4585 119.2961 120.2131 120.4905 119.1747 119.1881 121.6371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 15 15 15 16 16 16 7 7 16 16 7 7 15 15 8 8 8 11 11 11 22 22 22 7 7 7 11 11 11 22 22 22 7 7 8 8 22 22 6 6 25 25 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 5 5 18 18 5 5 17 17 16 16 37 37 16 16 38 38 17 17 39 39 18 18 40 40 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 15 15 15 15 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 27 28 12 27 28 13 29 30 13 29 30 2 6 2 6 6 23 24 6 23 24 3 8 3 8 17 18 17 18 5 23 24 5 23 24 5 23 24 15 25 26 15 25 26 15 25 26 2 4 2 4 2 4 3 5 3 5 3 5 14 31 32 14 31 32 14 31 32 14 33 34 14 33 34 14 33 34 13 35 36 13 35 36 13 35 36 12 35 36 12 35 36 12 35 36 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 1 20 1 20 1 19 1 19 55.2269 -66.5826 177.3864 -98.067 140.1235 24.0925 -56.0122 -179.783 64.4563 95.455 -28.3158 -144.0765 -11.6073 173.2788 -161.9277 22.9585 8.78 -111.0614 129.2654 -174.3279 65.8307 -53.8425 179.577 -1.0905 2.9036 -177.7639 173.9715 -5.5308 -9.6318 170.8658 -12.6457 106.8034 -132.5806 -134.0993 -14.6503 105.9658 105.8746 -134.6763 -14.0602 12.1805 -107.434 133.1833 132.6177 13.0033 -106.3794 -105.5427 134.8428 15.4601 7.9823 -176.9716 -109.5175 65.5286 127.986 -56.9678 172.1419 -7.1833 -66.13 114.5448 49.4241 -129.9011 -53.5002 -175.8028 68.517 66.3588 -55.9439 -171.624 -174.8616 62.8358 -52.8444 54.9251 -66.755 176.8501 178.9134 57.2333 -59.1616 -63.9475 174.3724 57.9774 53.4872 175.3699 -68.4004 175.3743 -62.743 53.4867 -68.3044 53.5783 169.808 -53.9891 -175.8776 67.8959 67.894 -53.9944 -170.221 -175.6336 62.4779 -53.7486 -179.1013 1.3303 0.4017 -179.1668 179.0032 -1.6678 -0.5 178.829 0.0237 -179.9497 179.5958 -0.3777 0.1712 179.9856 -179.1759 0.6385 179.7596 -0.3609 -0.267 179.6125 -179.858 0.2626 0.3282 -179.5513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71373 LenC2= 11710 LenP2D= 37144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.66D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00440 0.00487 0.00530 0.00554 0.00707 0.01008 0.01077 0.01261 0.01771 0.01932 0.02002 0.02026 0.02077 0.02098 0.02128 0.02135 0.02144 0.02148 0.02159 0.02208 0.02612 0.03193 0.03734 0.03974 0.04211 0.04274 0.04398 0.04811 0.04866 0.04878 0.04958 0.05245 0.05517 0.05737 0.05824 0.06115 0.06135 0.06791 0.07962 0.07969 0.08025 0.08097 0.08183 0.08324 0.08507 0.09098 0.09152 0.09374 0.10150 0.11992 0.12379 0.13430 0.15775 0.15994 0.16000 0.16020 0.16037 0.16658 0.19984 0.20307 0.21977 0.22608 0.23107 0.23665 0.24659 0.24812 0.24997 0.25023 0.25457 0.26468 0.26774 0.27430 0.28136 0.28246 0.28576 0.28966 0.29264 0.29770 0.30945 0.31718 0.31948 0.32010 0.32092 0.32268 0.32426 0.32483 0.32526 0.32775 0.32781 0.32791 0.32889 0.32941 0.32968 0.32991 0.33025 0.33093 0.33578 0.33997 0.34675 0.34749 0.35066 0.39010 0.40587 0.40985 0.41583 0.44432 0.44958 0.45805 0.46262 0.49341 0.59093 0.83774 0.97197 RFO step: Lambda=-8.49024200D-07. 1 2 3 0.00203445 0.00000249 0.00000000 0.00000202 0.00000174 0.00000174 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.45123 2.41021 2.38502 2.80687 2.79801 2.62335 2.81055 2.65658 2.69356 2.92919 2.93625 2.91174 2.08678 2.08930 2.08613 2.89885 2.09182 2.08212 2.91845 2.09845 2.08090 2.92550 2.07922 2.09976 2.92333 2.09091 2.09238 2.92333 2.09337 2.09159 2.08947 2.09740 2.69265 2.68952 2.66345 2.06209 2.66502 2.06576 2.66064 2.06727 2.65722 2.06677 1.99095 2.07929 2.21284 1.95937 2.11017 2.21044 1.80801 1.94321 1.89426 1.97490 1.90222 1.93576 1.82407 1.94850 1.92462 1.91760 1.94805 1.90073 1.82932 1.94433 1.99959 1.88560 1.92328 1.87899 1.93267 1.89466 1.87323 1.91574 1.95435 1.89151 1.93546 1.92748 1.89340 1.93183 1.90325 1.87070 2.12264 2.10034 2.05988 1.93718 1.90285 1.90267 1.92951 1.91765 1.87263 1.93379 1.90363 1.90311 1.91392 1.93202 1.87625 1.92913 1.92997 1.90716 1.92491 1.90624 1.86515 2.21452 2.18733 1.88099 2.12216 2.08468 2.07633 2.09845 2.08507 2.09960 2.10759 2.10978 2.06567 2.08793 2.09311 2.10215 2.07951 2.09931 2.10435 2.08544 2.08123 2.11651 0.98606 -1.11813 3.12405 -2.17038 2.00861 -0.03239 -0.98650 -3.13457 1.10322 2.17129 0.02322 -2.02218 -0.00437 -3.11884 3.12029 0.00582 0.27473 -1.79719 2.37055 -2.94743 1.26383 -0.85161 3.12639 0.01209 0.07098 -3.04332 3.04524 -0.09322 -0.18932 2.95541 -0.43587 1.65691 -2.51593 -2.56377 -0.47099 1.63935 1.58399 -2.60641 -0.49607 0.44480 -1.59011 2.55491 2.55139 0.51648 -1.62169 -1.56940 2.67887 0.54070 0.34947 -2.81889 -1.67853 1.43630 2.46075 -0.70760 2.87479 -0.29357 -1.33345 1.78138 0.71501 -2.45335 -0.95244 -3.08191 1.16212 1.13917 -0.99030 -3.02946 -3.04243 1.11129 -0.92787 0.95200 -1.15640 3.08260 3.09756 0.98917 -1.05502 -1.13182 3.04297 0.99878 0.94928 3.08592 -1.14896 3.06313 -1.08342 0.96489 -1.15644 0.98020 3.02850 -0.94629 -3.08589 1.15250 1.15600 -0.98360 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0.00065 0.00075 0.00068 0.00038 0.00048 0.00041 -0.00021 0.00015 -0.00017 -0.00012 0.00024 -0.00008 -0.00005 0.00031 -0.00001 0.00066 0.00045 0.00061 0.00048 0.00027 0.00043 0.00049 0.00028 0.00044 -0.00005 0.00034 -0.00040 -0.00002 -0.00001 -0.00025 0.00033 0.00009 0.00021 0.00016 -0.00017 -0.00023 -0.00008 -0.00018 0.00016 0.00005 -0.00016 0.00005 -0.00010 0.00011 0.00009 -0.00012 0.00019 -0.00001 3.45106 2.41031 2.38500 2.80698 2.79812 2.62289 2.81051 2.65652 2.69369 2.92936 2.93637 2.91176 2.08699 2.08944 2.08614 2.89880 2.09184 2.08208 2.91851 2.09840 2.08102 2.92575 2.07922 2.09977 2.92336 2.09083 2.09237 2.92352 2.09328 2.09151 2.08954 2.09727 2.69257 2.68950 2.66347 2.06208 2.66501 2.06568 2.66041 2.06718 2.65704 2.06667 1.99052 2.07921 2.21333 1.95899 2.11019 2.21077 1.80777 1.94339 1.89410 1.97476 1.90234 1.93595 1.82438 1.94832 1.92481 1.91745 1.94811 1.90053 1.82937 1.94396 1.99958 1.88567 1.92355 1.87899 1.93244 1.89484 1.87333 1.91552 1.95420 1.89186 1.93539 1.92797 1.89311 1.93222 1.90297 1.87043 2.12197 2.09992 2.06094 1.93690 1.90308 1.90266 1.92948 1.91770 1.87268 1.93366 1.90353 1.90332 1.91395 1.93200 1.87626 1.92955 1.92985 1.90699 1.92503 1.90608 1.86503 2.21441 2.18716 1.88132 2.12259 2.08446 2.07613 2.09855 2.08506 2.09952 2.10779 2.10957 2.06569 2.08786 2.09312 2.10221 2.07933 2.09938 2.10446 2.08536 2.08114 2.11668 0.98745 -1.11644 3.12518 -2.16950 2.00979 -0.03177 -0.98744 -3.13630 1.10170 2.17091 0.02204 -2.02313 -0.00298 -3.11561 3.12110 0.00846 0.27532 -1.79652 2.37148 -2.94709 1.26426 -0.85093 3.12759 0.01132 0.07246 -3.04381 3.04472 -0.09338 -0.19016 2.95492 -0.43599 1.65668 -2.51649 -2.56368 -0.47102 1.63901 1.58383 -2.60669 -0.49667 0.44439 -1.59046 2.55486 2.55098 0.51613 -1.62174 -1.56958 2.67875 0.54089 0.35035 -2.81982 -1.67739 1.43563 2.46169 -0.70847 2.87351 -0.29291 -1.33509 1.78168 0.71356 -2.45286 -0.95313 -3.08254 1.16130 1.13841 -0.99100 -3.03034 -3.04299 1.11079 -0.92855 0.95180 -1.15649 3.08243 3.09821 0.98992 -1.05434 -1.13144 3.04345 0.99919 0.94907 3.08606 -1.14913 3.06301 -1.08318 0.96481 -1.15649 0.98050 3.02850 -0.94564 -3.08545 1.15311 1.15647 -0.98334 -3.02797 -3.05941 1.08396 -0.96067 -3.13177 0.02206 0.00635 -3.12300 3.13005 -0.02962 -0.00815 3.11536 0.00094 -3.14137 3.13019 -0.01212 0.00259 3.13878 -3.12137 0.01482 3.13900 -0.00671 -0.00188 3.13560 -3.14076 0.00494 0.00626 -3.13123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000041 0.007128 0.002034 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.244471e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 11 15 9 10 11 7 15 16 7 8 11 22 23 24 15 25 26 12 27 28 13 29 30 14 31 32 14 33 34 35 36 17 18 19 37 20 38 21 39 21 40 1.8263 1.2754 1.2621 1.4853 1.4806 1.3882 1.4873 1.4058 1.4254 1.5501 1.5538 1.5408 1.1043 1.1056 1.1039 1.534 1.1069 1.1018 1.5444 1.1105 1.1012 1.5481 1.1003 1.1111 1.547 1.1065 1.1072 1.547 1.1078 1.1068 1.1057 1.1099 1.4249 1.4232 1.4094 1.0912 1.4103 1.0932 1.408 1.094 1.4061 1.0937 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 9 9 10 7 7 15 7 7 7 8 8 11 5 5 5 6 6 23 6 6 6 15 15 25 4 4 4 12 12 27 4 4 4 13 13 29 2 2 4 9 9 9 14 14 31 10 10 10 14 14 33 12 12 12 13 13 35 3 3 5 5 5 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 11 11 15 16 16 8 11 22 11 22 22 6 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 15 15 15 16 16 16 7 7 16 16 7 7 15 15 8 8 8 11 11 11 22 22 22 7 7 7 11 11 11 22 22 22 7 7 8 8 22 22 6 6 25 25 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 5 5 18 18 5 5 17 17 16 16 37 37 16 16 38 38 17 17 39 39 18 18 40 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 15 15 15 15 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 27 28 12 27 28 13 29 30 13 29 30 2 6 2 6 6 23 24 6 23 24 3 8 3 8 17 18 17 18 5 23 24 5 23 24 5 23 24 15 25 26 15 25 26 15 25 26 2 4 2 4 2 4 3 5 3 5 3 5 14 31 32 14 31 32 14 31 32 14 33 34 14 33 34 14 33 34 13 35 36 13 35 36 13 35 36 12 35 36 12 35 36 12 35 36 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 1 20 1 20 1 19 1 56.4969 -64.0643 178.9946 -124.3537 115.085 -1.8561 -56.5221 -179.5976 63.2101 124.4057 1.3303 -115.8621 -0.2506 -178.6966 178.7796 0.3336 15.7408 -102.9713 135.8228 -168.8755 72.4124 -48.7935 179.1289 0.693 4.0666 -174.3693 174.4797 -5.3409 -10.8471 169.3324 -24.9734 94.9342 -144.1522 -146.8934 -26.9859 93.9277 90.756 -149.3365 -28.4229 25.4853 -91.1067 146.3854 146.1841 29.5922 -92.9158 -89.9202 153.4879 30.98 20.0231 -161.5102 -96.1729 82.2938 140.9909 -40.5424 164.7133 -16.8201 -76.401 102.0657 40.9668 -140.5665 -54.5707 -176.5802 66.5845 65.2694 -56.7401 -173.5755 -174.3185 63.6721 -53.1633 54.5457 -66.2566 176.62 177.4773 56.675 -60.4484 -64.8483 174.3494 57.2259 54.3895 176.8099 -65.8307 175.5043 -62.0753 55.2841 -66.2593 56.1611 173.5204 -54.2185 -176.8086 66.0332 66.2337 -56.3563 -173.5145 -175.3192 62.0907 -55.0675 -179.4347 1.2449 0.3867 -178.9337 179.3391 -1.683 -0.4862 178.4918 0.0417 -179.9962 179.3565 -0.6815 0.153 179.8492 -178.8503 0.846 179.8603 -0.3874 -0.1016 179.6508 -179.9574 0.2897 0.3473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.6363999999998 AuxInfo=1/0/N:14,12,13,19,20,17,18,9,10,8,7,6,21,16,15,11,1,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:40ClO1O1NNCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s4;s4;s2s4s6;s9;s10;s12s13;s3s5s8;s5;s16;s16;s17;s18;s1s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.061319 0.000000 6.810033 5.348444 0.000000 10.586693 2.276529 5.532571 0.000000 5.934047 3.920682 2.333269 4.809515 0.000000 8.238928 2.407425 3.624711 2.519960 2.424583 0.000000 6.825765 2.750327 3.575065 3.838610 1.494727 1.551711 0.000000 8.253644 3.414812 2.438885 3.130047 2.384792 1.536905 2.459678 0.000000 11.662504 2.727702 6.883037 1.494880 6.075956 3.881973 4.999588 4.545514 0.000000 11.218933 3.631709 5.768040 1.487154 5.339002 2.992747 4.500442 3.384312 2.487123 0.000000 9.256731 1.222866 4.788068 1.402452 3.633108 1.531963 2.534533 2.545906 2.476155 2.544001 0.000000 12.427315 3.605914 7.990400 2.505076 6.958318 4.648753 5.705822 5.579656 1.536705 2.940596 3.375948 0.000000 11.991162 4.334111 7.029325 2.499810 6.302812 3.913422 5.253893 4.659824 2.945331 1.539093 3.419611 2.531467 0.000000 12.994239 4.613048 8.177757 2.932229 7.355824 4.936935 6.189707 5.745621 2.536967 2.531354 4.010530 1.534112 1.534938 0.000000 6.878445 4.232582 1.210329 4.535111 1.414926 2.453729 2.412030 1.520704 5.894886 4.875818 3.666663 6.929892 6.063577 7.179253 0.000000 4.507020 4.994173 2.974236 6.170107 1.427150 3.790261 2.544485 3.777062 7.366927 6.745720 4.917215 8.213833 7.639899 8.677212 2.541959 0.000000 3.990952 6.229256 2.831124 7.222382 2.460183 4.862894 3.833399 4.468582 8.479034 7.688535 6.067289 9.412793 8.684041 9.798250 2.991718 1.412556 0.000000 3.992581 5.157479 4.365279 6.693106 2.458284 4.415118 2.908218 4.803155 7.738225 7.398153 5.333315 8.439508 8.109823 9.031344 3.794428 1.411113 2.444173 0.000000 2.698655 7.353452 4.152761 8.523050 3.732186 6.148473 4.970961 5.851052 9.734231 9.031202 7.309558 10.633718 9.971152 11.068996 4.382001 2.428762 1.392113 2.811868 0.000000 2.696374 6.476094 5.318468 8.083809 3.733460 5.804533 4.302381 6.112835 9.101184 8.789000 6.717483 9.787887 9.479281 10.400887 4.966242 2.429632 2.811104 1.395841 2.438979 0.000000 1.725092 7.444126 5.216557 8.885176 4.208996 6.526827 5.141702 6.535253 9.995760 9.503194 7.572268 10.786275 10.310353 11.324524 5.184378 2.781934 2.407709 2.408566 1.398252 1.395282 0.000000 8.677704 3.159722 4.191026 2.789977 3.062729 1.116167 2.187964 2.190373 4.163957 2.762097 2.171166 4.615299 3.367940 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5.583776 6.566770 3.235571 2.769309 4.114378 2.751217 5.085494 4.066847 5.052628 2.363256 1.797747 0.000000 8.803010 3.168549 2.907302 3.390702 2.967497 2.212431 2.963740 1.106944 4.473016 3.858189 2.664931 5.828643 5.365342 6.160984 2.151751 4.271441 4.993421 5.223802 6.352246 6.538245 7.004191 3.073619 3.120265 4.006233 0.000000 9.138436 4.162165 2.741007 3.465008 3.239104 2.247637 3.381546 1.101808 4.807620 3.220304 3.163580 5.870584 4.635097 5.761152 2.175817 4.576693 5.133612 5.685609 6.541112 6.985308 7.333479 2.433719 4.031282 4.149571 1.783042 0.000000 12.571268 3.487122 7.313716 2.118746 6.704510 4.466164 5.698331 4.879133 1.110454 2.767222 3.159757 2.185869 3.370291 2.834808 6.369759 8.058494 9.141574 8.520941 10.451237 9.915676 10.784609 4.790543 5.598554 6.231182 4.562117 4.914310 0.000000 11.596049 2.260234 7.254325 2.095968 6.110968 4.032096 4.877538 4.844899 1.101167 3.408429 2.494671 2.206916 3.939950 3.516705 6.145017 7.323848 8.561558 7.514296 9.758691 8.857313 9.877129 4.510008 4.545211 5.293623 4.554838 5.243295 1.793498 0.000000 10.514572 3.966600 5.027405 2.130866 4.627570 2.518020 4.001493 2.911979 3.435527 1.100278 2.697455 3.951151 2.193317 3.507953 4.169105 5.979362 6.851478 6.723168 8.190103 8.085304 8.719145 2.000071 4.658661 4.320045 3.523003 2.484896 3.757888 4.219112 0.000000 11.956254 4.296099 6.051408 2.114270 5.914342 3.703188 5.241837 3.809236 2.758453 1.111147 3.235252 3.354154 2.180391 2.820495 5.286270 7.329259 8.195954 8.085319 9.575005 9.482708 10.136432 3.577816 5.632259 5.730361 3.949216 3.321889 2.571623 3.736529 1.779781 0.000000 13.696209 4.640194 9.215489 3.440084 8.156494 5.841483 6.882550 6.729962 2.173349 3.945488 4.478627 1.106462 3.507834 2.195256 8.130994 9.407903 10.643139 9.588572 11.863278 10.929635 11.979691 5.897015 6.775265 7.059465 6.640610 6.817665 2.487610 2.560980 4.990214 4.161634 0.000000 12.311884 3.843324 8.364455 2.789169 7.010936 4.771801 5.653071 5.952919 2.173793 3.376017 3.580059 1.107240 2.837087 2.187148 7.198179 8.172103 9.455637 8.242208 10.608674 9.545570 10.635869 4.681979 5.652869 5.623357 6.094824 6.147627 3.092478 2.495255 4.200038 4.049744 1.782869 0.000000 11.650831 4.618498 7.234461 2.790630 6.222686 4.033557 5.169915 5.073051 3.377803 2.178161 3.650614 2.833945 1.107762 2.184782 6.214318 7.418219 8.500007 7.767307 9.703866 9.070975 9.944522 3.369027 5.684970 5.035680 5.629600 4.911374 4.061855 4.177666 2.501115 3.090782 3.853265 2.679786 0.000000 12.717507 5.672479 7.495197 3.440608 7.036168 4.849699 6.231213 5.428026 3.949012 2.177079 4.568064 3.509197 1.106820 2.197361 6.677387 8.326459 9.235221 8.917451 10.524188 10.248183 10.967862 4.190616 6.815960 6.294650 5.930348 4.918874 4.178671 4.981423 2.524283 2.483805 4.359740 3.858357 1.785955 0.000000 13.961707 5.841310 9.287147 3.931338 8.394422 6.040961 7.248769 6.936519 3.510766 3.509695 5.158816 2.195022 2.191323 1.105699 8.283723 9.656829 10.783805 9.963164 12.022975 11.294693 12.241129 5.631689 7.522685 7.231349 7.202158 6.723248 3.849251 4.368766 4.355142 3.834262 2.557666 2.510132 2.503811 2.555763 0.000000 13.947515 5.459421 8.591199 3.345596 8.059690 5.671033 7.060238 6.221993 2.832571 2.832344 4.727509 2.181358 2.180678 1.109894 7.695607 9.426781 10.465048 9.922889 11.789602 11.313189 12.160391 5.452924 7.288789 7.310240 6.301783 5.901642 2.668232 3.857392 3.837849 2.651697 2.496523 3.097195 3.095234 2.496756 1.779470 0.000000 4.976268 6.660356 2.160220 7.340689 2.721291 4.906542 4.200352 4.238153 8.682523 7.513099 6.293646 9.753421 8.709106 9.932590 2.706937 2.179620 1.091213 3.441815 2.174651 3.925843 3.427241 5.186146 4.739194 4.621668 4.721357 4.687653 9.059803 8.689385 6.643068 7.916100 10.728758 9.643397 8.525940 9.055273 10.780744 10.327215 0.000000 4.952655 4.610703 4.962219 6.144749 2.702217 4.067702 2.525474 4.774152 7.150769 6.926868 4.835019 7.953942 7.752576 8.627799 4.096085 2.194918 3.453237 1.093151 3.916711 2.155956 3.410362 4.481155 2.441722 2.215439 5.168918 5.732941 7.939234 6.779350 6.434546 7.738984 8.813559 7.433805 7.206657 8.498726 9.300496 9.356081 4.358017 0.000000 2.933373 8.529885 4.651931 9.525084 4.656988 7.028538 5.967291 6.616066 10.823593 9.804105 8.360456 11.838842 10.897527 12.117050 5.093675 3.448456 2.172939 3.917880 1.093954 3.442157 2.177139 7.278146 6.335299 6.103964 7.052415 7.154041 11.303100 10.704053 8.939090 10.306987 12.805786 11.583007 10.565517 11.279879 12.902154 12.612180 2.505745 5.010582 0.000000 2.928124 7.036155 6.435676 8.621264 4.635439 6.456323 4.923704 6.955626 9.623345 9.344322 7.311813 10.391422 10.131435 11.055472 5.935488 3.454272 3.928366 2.177273 3.443040 1.093689 2.176628 6.778147 4.854775 4.553099 7.344419 7.860756 10.410356 9.208430 8.766793 10.152478 11.235377 9.806624 9.516173 10.819000 11.676632 11.811787 5.019490 2.481027 4.344591 0.000000 0.8345856 0.0926632 0.0880245 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= 239 239 239 239 239 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 14196 NPrTT= 71373 LenC2= 11617 LenP2D= 36744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.27D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1339.47240126812 -1339.37616100561 0.096240262515 -1339.75123595439 -0.375074948781 -1339.72896026244 0.022275691947 -1339.86716231890 -0.138202056461 -1339.89830920850 -0.031146889602 -1339.89942627835 -0.001117069848 -1339.89968369237 -0.000257414014 -1339.89971491743 -0.000031225064 -1339.89971722639 -0.000002308955 -1339.89997524069 -0.000258014310 -1339.89997639805 -0.000001157354 -1339.89997612455 0.000000273501 -1339.89997651779 -0.000000393246 -1339.89997653937 -0.000000021580 -1339.89997654106 -0.000000001687 -1339.89997654146 -0.000000000399 -1339.89997654146 -0.000000000005 -1339.89997654149 -0.000000000021 -1339.89997654 19 1.334991412212e+03 -6.594293199978e+03 2.193671619134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.82474479e+00 1.46124773e-01 -9.95405883e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 8 8 7 7 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 1 1 1 1 -0.045801353 0.011154553 -0.004863426 -0.021289119 0.058268595 0.032814082 -0.035289659 -0.064063835 0.021650319 0.001946627 0.003522773 -0.011114034 0.011881964 0.006929004 -0.002564798 0.002140610 0.002850269 -0.010666470 -0.008778858 0.004338235 0.003971755 0.008141642 -0.007555397 0.004700765 -0.005627726 0.000578204 0.012932449 -0.003129248 -0.008554544 0.005653057 0.024416615 -0.044966866 -0.020244501 0.001623232 0.006372823 0.000239250 0.001579142 -0.003086886 -0.005375651 0.007088983 0.002493577 -0.004843193 0.024653514 0.057366635 -0.022369686 0.016797210 -0.007083279 0.002176912 0.002336074 -0.014152109 0.002692076 0.005773695 0.002193764 -0.000371611 -0.004065809 -0.002854969 0.000590207 0.000306196 0.006726349 -0.001306194 0.022108149 -0.005963604 0.002548919 -0.003442042 0.000164720 0.006071543 0.002748827 -0.006275569 -0.005508747 -0.001098038 -0.001158976 0.001790248 -0.002485147 0.000958948 -0.002577386 -0.002859341 -0.000475905 0.000677559 0.000287224 0.000602604 -0.002597932 0.001343818 -0.007738752 -0.006797210 0.001939645 0.003253891 0.003387579 -0.000915821 0.002674587 -0.003188000 0.000270308 -0.000649240 0.001478409 -0.001545676 -0.001501402 0.000175129 -0.002046722 0.001095250 0.000953675 0.000102109 -0.001704764 0.000328792 0.000225578 -0.000071389 -0.000190694 -0.000295623 -0.001686936 0.001472958 0.000261126 0.005170756 -0.000967755 0.003363499 0.002006959 -0.000392585 -0.001558417 -0.001152141 0.000042929 -0.001107186 0.001974069 -0.000408739 0.064063835 0.013902270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1339.91675190356 -1339.91733728125 -0.000585377683 -1339.91732886300 0.000008418244 -1339.91734021365 -0.000011350647 -1339.91735163683 -0.000011423186 -1339.91735143115 0.000000205685 -1339.91735200749 -0.000000576342 -1339.91735223985 -0.000000232360 -1339.91735233395 -0.000000094100 -1339.91735233671 -0.000000002762 -1339.91735233688 -0.000000000164 -1339.91735233691 -0.000000000031 -1339.91735233696 -0.000000000049 -1339.91735234 13 1.334284272273e+03 -6.545793757135e+03 2.169735269793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 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 O O O O O O O O O O O O O O O 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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 H 1S|2S|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74383 1.22403 0.97454 1.01044 1.08694 0.92833 1.78355 1.80214 1.80191 0.22883 0.22738 0.22798 0.67860 0.91524 0.90613 0.60203 0.95189 0.97262 1.13251 0.85921 0.96995 0.86614 1.28812 1.04132 1.04964 0.45157 0.30371 0.32683 1.13251 0.85918 0.97350 0.85919 1.24674 1.08484 1.04848 0.38077 0.27251 0.38531 1.15921 0.83105 0.82033 0.70392 0.95633 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0.20109 1.17435 0.81407 0.75234 0.55711 0.89861 0.95933 0.76559 0.00403 0.17698 0.22874 1.17433 0.81409 0.74914 0.54818 0.92590 0.91326 0.79171 0.05245 0.11730 0.25243 1.17438 0.81406 0.75297 0.53685 0.93142 0.91393 0.77047 0.08270 0.01529 0.22521 1.17437 0.81406 0.75100 0.53888 0.90362 0.93906 0.77654 -0.01536 0.11694 0.22693 1.17449 0.81400 0.74907 0.65002 0.75824 0.94336 0.83496 -0.03547 -0.02248 0.24398 0.51712 0.22663 0.50540 0.19823 0.51524 0.25214 0.50519 0.22880 0.51006 0.24169 0.51296 0.27609 0.50704 0.22120 0.51940 0.25395 0.51210 0.27280 0.51278 0.27876 0.51207 0.27435 0.51205 0.28230 0.51273 0.28004 0.51471 0.25786 0.51265 0.29295 0.50424 0.18532 0.51739 0.22630 0.51136 0.23431 0.51183 0.23466 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl O O N N 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 H H H H -0.066378 -0.289016 -0.243032 -0.123219 -0.221977 -0.256219 -0.456096 -0.549918 -0.396226 -0.385795 0.216037 -0.377646 -0.372670 -0.406139 0.150673 0.445746 -0.331157 -0.338797 -0.217286 -0.226038 -0.110150 0.256251 0.296366 0.232620 0.266009 0.248251 0.210947 0.271767 0.226650 0.215103 0.208461 0.213577 0.205649 0.207227 0.227428 0.194402 0.310434 0.256315 0.254337 0.253509 0.00000 2.98824687e+00 2.19755274e-01 -9.31780291e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5954 0.5586 -2.3683 7.9756 -127.7236 -137.9678 -135.2823 -5.5083 -4.9586 -1.7697 5.9343 -4.3099 -1.6244 -5.5083 -4.9586 -1.7697 377.4019 16.9380 49.9890 34.4584 -31.8526 31.8727 54.3926 -12.7025 -1.8752 -9.2907 -13936.8800 -1360.6055 -647.5334 179.3624 -542.5337 -188.0412 37.8502 -460.0222 14.3632 -2356.4408 -2416.6805 -330.3080 36.2960 -125.0833 -42.5693 0 -1339.9173523 6.913E-9 7.206E-5 4.4120245,-3.2043113,-1.2077132,-4.0952771,-3.6865858,-1.3157216 C01 [X(C16H19Cl1N2O2)] 2.9882469 0.2197553 -0.9317803 @ 0.000090656 -0.000025073 0.000015991 0.000031951 0.000018329 0.000059497 0.000064670 0.000046451 -0.000086194 -0.000244555 0.000148867 0.000110629 -0.000059661 -0.000013297 -0.000034784 0.000005048 0.000093669 0.000182738 -0.000029994 -0.000154002 -0.000080249 -0.000074778 -0.000150287 -0.000054411 0.000023324 -0.000130613 0.000110796 -0.000046645 0.000037125 -0.000039237 0.000245965 -0.000178254 -0.000312726 0.000066218 0.000078012 0.000049397 0.000044381 -0.000041028 -0.000100886 -0.000037757 -0.000014117 0.000060939 0.000044769 0.000113234 0.000161024 -0.000045329 -0.000066062 0.000041348 -0.000002790 0.000094911 -0.000061226 -0.000040292 -0.000022835 -0.000019501 -0.000104106 0.000049027 -0.000017177 -0.000098018 0.000037591 -0.000016453 0.000096092 -0.000049003 0.000036704 0.000006125 -0.000002515 -0.000075900 -0.000014324 0.000018185 0.000041198 -0.000003885 0.000030019 0.000022607 0.000015992 0.000025014 -0.000007350 0.000028718 0.000012285 0.000001521 0.000026462 0.000007612 -0.000041523 -0.000008720 0.000052119 0.000014389 0.000014559 -0.000058762 0.000017848 0.000005263 0.000011360 -0.000001701 -0.000018976 -0.000007566 -0.000016419 -0.000006035 0.000000659 0.000012681 0.000007232 -0.000005963 0.000018248 -0.000006727 0.000040539 0.000005462 0.000030222 0.000030203 0.000002143 -0.000024266 0.000035539 -0.000025603 -0.000008876 -0.000004903 -0.000002091 -0.000011223 -0.000035818 0.000012365 0.000027918 0.000014076 -0.000004537 0.000011393 -0.000034726 0.000020443 287.6363999999998 AuxInfo=1/0/N:14,12,13,19,20,17,18,9,10,8,7,6,21,16,15,11,1,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:40ClO1O1NNCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s4;s4;s2s4s6;s9;s10;s12s13;s3s5s8;s5;s16;s16;s17;s18;s1s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000217802 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H19ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.6363999999998 0 1 AuxInfo=1/0/N:14,12,13,19,20,17,18,9,10,8,7,6,21,16,15,11,1,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:40ClO1O1NNCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s4;s4;s2s4s6;s9;s10;s12s13;s3s5s8;s5;s16;s16;s17;s18;s1s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14687.inp" -scrdir="/scratch/" chk=000217802-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 000217802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 16 16 14 14 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 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000414 0.000101 0.080997 0.026892 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.615285e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1701.8568574571 256 592 256 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.6363999999998 AuxInfo=1/0/N:14,12,13,19,20,17,18,9,10,8,7,6,21,16,15,11,1,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:40ClO1O1NNCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s4;s4;s2s4s6;s9;s10;s12s13;s3s5s8;s5;s16;s16;s17;s18;s1s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.356078 0.000000 6.996772 5.513171 0.000000 10.749325 2.326012 5.786022 0.000000 6.074354 4.041502 2.387238 4.881722 0.000000 8.337926 2.446685 3.658135 2.512204 2.402090 0.000000 6.937404 2.804882 3.623192 3.813612 1.487280 1.550061 0.000000 8.392829 3.377675 2.486964 3.306898 2.376124 1.553796 2.439045 0.000000 11.906729 2.788046 7.111911 1.485330 6.172862 3.885956 5.011420 4.630831 0.000000 11.267447 3.718242 5.842699 1.480642 5.324867 3.003854 4.495282 3.519049 2.488503 0.000000 9.463543 1.275428 4.948332 1.388215 3.709728 1.540824 2.552429 2.582855 2.478130 2.565379 0.000000 12.787354 3.955020 8.270911 2.493100 7.197648 4.851317 5.942268 5.797923 1.544378 2.950738 3.586944 0.000000 12.184784 4.675697 7.188094 2.494774 6.472939 4.166953 5.508473 4.939891 2.954550 1.548110 3.653477 2.542590 0.000000 13.282494 4.959704 8.355411 2.928666 7.555498 5.165506 6.451299 5.964132 2.547530 2.547637 4.231502 1.546959 1.546961 0.000000 7.021643 4.332401 1.262098 4.711488 1.405801 2.446669 2.402617 1.534008 6.047999 4.925441 3.769542 7.176728 6.242868 7.365314 0.000000 4.649278 5.148949 3.018037 6.230112 1.425370 3.761586 2.534019 3.767166 7.478058 6.703269 5.000089 8.460116 7.772400 8.867103 2.529841 0.000000 4.116540 6.422343 2.895645 7.353020 2.487947 4.860636 3.847494 4.506724 8.653786 7.672651 6.193998 9.677749 8.795623 9.974393 3.020267 1.424891 0.000000 4.110187 5.300499 4.419264 6.692276 2.460019 4.387067 2.891456 4.784542 7.811037 7.340301 5.391140 8.687450 8.261232 9.251007 3.787052 1.423234 2.453586 0.000000 2.801628 7.561721 4.235030 8.647074 3.770337 6.153247 4.989342 5.900959 9.917047 9.010375 7.441648 10.907009 10.075100 11.250658 4.426206 2.457480 1.409437 2.823937 0.000000 2.796769 6.639199 5.395656 8.095519 3.756653 5.789837 4.299951 6.118937 9.193703 8.731429 6.791356 10.041237 9.614129 10.616737 4.984587 2.463188 2.834697 1.410267 2.452485 0.000000 1.826312 7.642315 5.305206 8.958315 4.248089 6.528120 5.156532 6.571747 10.143509 9.464973 7.683953 11.056567 10.427484 11.526482 5.224347 2.822968 2.435363 2.428537 1.407951 1.406142 0.000000 8.603270 3.269979 4.031304 2.708883 2.894647 1.104277 2.170307 2.179525 4.158373 2.728266 2.192752 4.826340 3.641837 4.866525 2.932533 4.149694 5.170497 4.768962 6.434776 6.119645 6.823215 0.000000 7.059316 2.302937 4.208246 3.963492 2.155741 2.188617 1.105612 2.980078 4.914877 4.943592 2.581465 5.949404 5.977764 6.699812 3.040121 2.948541 4.295363 3.011686 5.325586 4.361851 5.339945 3.038797 0.000000 6.750377 3.364629 4.387872 4.240787 2.137393 2.209530 1.103933 3.352320 5.408633 4.836496 3.106765 6.093010 5.583776 6.566770 3.235572 2.769309 4.114378 2.751217 5.085494 4.066848 5.052628 2.363256 1.797748 0.000000 8.803010 3.168549 2.907302 3.390702 2.967497 2.212430 2.963740 1.106943 4.473016 3.858189 2.664932 5.828643 5.365342 6.160985 2.151751 4.271441 4.993422 5.223801 6.352245 6.538245 7.004190 3.073619 3.120264 4.006233 0.000000 9.138436 4.162166 2.741007 3.465008 3.239105 2.247637 3.381546 1.101809 4.807620 3.220304 3.163580 5.870583 4.635097 5.761152 2.175818 4.576693 5.133613 5.685609 6.541112 6.985309 7.333480 2.433719 4.031282 4.149571 1.783042 0.000000 12.571267 3.487122 7.313716 2.118745 6.704510 4.466163 5.698331 4.879133 1.110453 2.767221 3.159757 2.185868 3.370291 2.834807 6.369759 8.058493 9.141574 8.520941 10.451236 9.915675 10.784608 4.790542 5.598553 6.231181 4.562117 4.914309 0.000000 11.596049 2.260234 7.254326 2.095968 6.110969 4.032096 4.877539 4.844900 1.101168 3.408429 2.494672 2.206916 3.939950 3.516705 6.145018 7.323849 8.561559 7.514297 9.758691 8.857314 9.877129 4.510008 4.545211 5.293623 4.554839 5.243296 1.793497 0.000000 10.514572 3.966600 5.027406 2.130867 4.627570 2.518020 4.001493 2.911979 3.435527 1.100279 2.697455 3.951151 2.193317 3.507954 4.169106 5.979361 6.851478 6.723168 8.190103 8.085304 8.719145 2.000071 4.658661 4.320045 3.523004 2.484896 3.757888 4.219113 0.000000 11.956254 4.296099 6.051409 2.114270 5.914342 3.703187 5.241837 3.809236 2.758452 1.111147 3.235251 3.354154 2.180391 2.820495 5.286270 7.329258 8.195954 8.085318 9.575004 9.482708 10.136432 3.577815 5.632258 5.730360 3.949216 3.321888 2.571623 3.736529 1.779781 0.000000 13.696208 4.640194 9.215489 3.440084 8.156494 5.841483 6.882550 6.729963 2.173349 3.945488 4.478627 1.106462 3.507834 2.195256 8.130994 9.407902 10.643139 9.588572 11.863277 10.929635 11.979690 5.897015 6.775265 7.059464 6.640610 6.817665 2.487610 2.560979 4.990215 4.161634 0.000000 12.311884 3.843324 8.364456 2.789169 7.010936 4.771801 5.653071 5.952919 2.173793 3.376017 3.580059 1.107240 2.837087 2.187148 7.198179 8.172103 9.455637 8.242208 10.608674 9.545570 10.635869 4.681979 5.652868 5.623356 6.094824 6.147626 3.092478 2.495254 4.200038 4.049743 1.782869 0.000000 11.650831 4.618497 7.234461 2.790630 6.222686 4.033557 5.169915 5.073051 3.377802 2.178161 3.650613 2.833944 1.107762 2.184783 6.214318 7.418219 8.500008 7.767307 9.703866 9.070975 9.944521 3.369026 5.684970 5.035680 5.629600 4.911374 4.061854 4.177666 2.501115 3.090782 3.853264 2.679785 0.000000 12.717506 5.672479 7.495198 3.440608 7.036168 4.849699 6.231213 5.428026 3.949011 2.177079 4.568064 3.509197 1.106820 2.197361 6.677387 8.326459 9.235221 8.917451 10.524188 10.248183 10.967861 4.190615 6.815959 6.294649 5.930348 4.918874 4.178671 4.981422 2.524283 2.483805 4.359740 3.858356 1.785955 0.000000 13.961707 5.841311 9.287148 3.931338 8.394422 6.040961 7.248770 6.936520 3.510765 3.509695 5.158816 2.195023 2.191323 1.105700 8.283724 9.656828 10.783805 9.963165 12.022975 11.294693 12.241128 5.631689 7.522685 7.231349 7.202158 6.723249 3.849251 4.368766 4.355142 3.834262 2.557666 2.510133 2.503811 2.555763 0.000000 13.947516 5.459422 8.591200 3.345597 8.059691 5.671034 7.060239 6.221994 2.832571 2.832344 4.727509 2.181358 2.180678 1.109894 7.695608 9.426781 10.465048 9.922890 11.789602 11.313190 12.160392 5.452924 7.288790 7.310240 6.301783 5.901642 2.668232 3.857393 3.837849 2.651697 2.496524 3.097196 3.095234 2.496756 1.779470 0.000000 4.976268 6.660356 2.160219 7.340689 2.721290 4.906541 4.200351 4.238153 8.682523 7.513098 6.293646 9.753421 8.709106 9.932590 2.706937 2.179619 1.091213 3.441814 2.174651 3.925843 3.427241 5.186146 4.739193 4.621668 4.721356 4.687653 9.059802 8.689385 6.643068 7.916099 10.728757 9.643396 8.525940 9.055272 10.780744 10.327215 0.000000 4.952655 4.610703 4.962219 6.144749 2.702217 4.067702 2.525474 4.774152 7.150769 6.926868 4.835019 7.953942 7.752576 8.627800 4.096085 2.194919 3.453238 1.093151 3.916711 2.155957 3.410363 4.481156 2.441722 2.215440 5.168918 5.732942 7.939233 6.779351 6.434547 7.738983 8.813558 7.433804 7.206657 8.498726 9.300496 9.356081 4.358017 0.000000 2.933372 8.529885 4.651931 9.525084 4.656988 7.028538 5.967291 6.616066 10.823593 9.804104 8.360456 11.838842 10.897527 12.117050 5.093674 3.448455 2.172939 3.917879 1.093954 3.442156 2.177139 7.278146 6.335299 6.103964 7.052414 7.154041 11.303099 10.704053 8.939089 10.306986 12.805785 11.583006 10.565517 11.279879 12.902154 12.612180 2.505745 5.010582 0.000000 2.928124 7.036154 6.435676 8.621264 4.635439 6.456324 4.923704 6.955626 9.623345 9.344321 7.311813 10.391422 10.131435 11.055473 5.935488 3.454272 3.928366 2.177273 3.443040 1.093689 2.176627 6.778147 4.854775 4.553100 7.344419 7.860756 10.410355 9.208430 8.766793 10.152478 11.235376 9.806624 9.516173 10.818999 11.676632 11.811788 5.019490 2.481027 4.344591 0.000000 C16H19ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.6363999999998 AuxInfo=1/0/N:14,12,13,19,20,17,18,9,10,8,7,6,21,16,15,11,1,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:40ClO1O1NNCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s4;s4;s2s4s6;s9;s10;s12s13;s3s5s8;s5;s16;s16;s17;s18;s1s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8345856 0.0926632 0.0880245 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= 14196 NPrTT= 71373 LenC2= 11617 LenP2D= 36744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.27D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1339.49181403597 -1339.29005832285 0.201755713124 -1339.74858725543 -0.458528932586 -1339.81053244903 -0.061945193599 -1339.91044005357 -0.099907604533 -1339.91598324395 -0.005543190383 -1339.91718937538 -0.001206131428 -1339.91742281085 -0.000233435469 -1339.91745295547 -0.000030144620 -1339.91745505710 -0.000002101635 -1339.91737541886 0.000079638245 -1339.91737582122 -0.000000402366 -1339.91737556230 0.000000258923 -1339.91737608950 -0.000000527200 -1339.91737612248 -0.000000032983 -1339.91737612336 -0.000000000877 -1339.91737612367 -0.000000000308 -1339.91737612367 0.000000000004 -1339.91737612368 -0.000000000011 -1339.91737612 19 1.334284194941e+03 -6.545793327874e+03 2.169734899353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588919. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 4.52D+02 1.22D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.27D+02 2.10D+00. 120 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 6.20D-01 1.23D-01. 120 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 8.39D-04 3.72D-03. 82 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 2.31D-07 4.37D-05. 10 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 2.70D-11 5.02D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 5.21D-15 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 574 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.297 17.267 185.262 -4.024 1.841 123.366 457.097 45.427 392.008 -7.057 8.437 211.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3573.100S 2017-11-30T03:27:00.000+01:00 -100.69752 -18.74722 -18.73937 -14.05541 -14.04432 -10.01108 -10.00921 -9.96223 -9.96165 -9.95483 -9.94842 -9.94134 -9.93727 -9.92565 -9.92128 -9.91950 -9.91823 -9.91695 -9.91193 -9.90996 -9.90981 -9.17653 -7.00225 -6.98857 -6.98828 -0.96118 -0.95364 -0.88759 -0.86850 -0.80639 -0.77077 -0.74496 -0.73545 -0.70731 -0.69200 -0.67347 -0.66395 -0.63615 -0.59760 -0.58091 -0.57427 -0.55460 -0.53777 -0.51493 -0.49878 -0.48711 -0.46545 -0.44328 -0.43739 -0.43530 -0.42648 -0.41868 -0.41542 -0.40524 -0.39568 -0.39352 -0.39250 -0.38851 -0.38431 -0.38193 -0.36535 -0.36032 -0.35296 -0.34541 -0.34245 -0.33617 -0.32751 -0.32533 -0.32041 -0.31151 -0.30399 -0.30003 -0.29662 -0.29434 -0.26401 -0.25148 -0.23778 -0.21849 -0.21392 -0.20842 -0.19449 -0.05872 -0.04841 -0.03631 -0.01038 -0.00973 0.05149 0.06405 0.06978 0.07581 0.08228 0.08517 0.09485 0.09592 0.09989 0.10236 0.10663 0.11167 0.12995 0.13040 0.13776 0.14185 0.14479 0.15160 0.15545 0.16286 0.16497 0.16957 0.17614 0.18044 0.18368 0.18542 0.18804 0.19175 0.20154 0.20430 0.21045 0.21581 0.22209 0.23189 0.23682 0.24741 0.25175 0.25627 0.26467 0.27179 0.28376 0.28841 0.28996 0.29665 0.29908 0.30416 0.30801 0.30938 0.32376 0.32804 0.33847 0.34004 0.34777 0.35247 0.36037 0.36188 0.36849 0.37256 0.37983 0.39099 0.39326 0.39863 0.40436 0.40683 0.41728 0.42122 0.42469 0.43278 0.44160 0.45132 0.45445 0.45873 0.46747 0.47290 0.47883 0.49015 0.49999 0.50934 0.51906 0.52669 0.54000 0.54994 0.56573 0.56767 0.58803 0.60777 0.62056 0.63144 0.67419 0.68009 0.68712 0.69152 0.70130 0.71824 0.72701 0.74422 0.76914 0.77664 0.80022 0.81214 0.82881 0.83910 0.84466 0.86252 0.87480 0.89481 0.91198 0.91399 0.93055 0.93981 0.95301 0.95907 0.96688 0.97268 0.99393 0.99569 1.00519 1.01466 1.03104 1.04515 1.06586 1.07751 1.08917 1.10040 1.11747 1.13034 1.13403 1.13995 1.15674 1.17651 1.18622 1.23564 1.24696 1.28442 1.29040 1.30827 1.33791 1.39006 1.43874 1.45274 1.46541 1.49534 1.52211 1.69896 1.70742 5.88023 5.91265 5.91513 8.81321 22.27399 22.39919 22.45985 22.47916 22.53170 22.55600 22.56338 22.56726 22.58744 22.62076 22.63626 22.64569 22.65010 22.67058 22.69679 22.76903 31.51067 31.51875 41.55404 41.55800 217.71495 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl O O N N 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 H H H H -0.066401 -0.288968 -0.242949 -0.123203 -0.222100 -0.256137 -0.455986 -0.549735 -0.396272 -0.385550 0.215863 -0.377520 -0.372900 -0.406185 0.150473 0.445848 -0.331075 -0.338910 -0.217371 -0.226049 -0.110067 0.256200 0.296346 0.232616 0.265962 0.248199 0.210956 0.271756 0.226611 0.215042 0.208451 0.213550 0.205694 0.207268 0.227446 0.194413 0.310445 0.256341 0.254374 0.253520 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 Cl O O N N C C C C C C C C C C C C C C C C -0.066401 -0.288968 -0.242949 -0.123203 -0.222100 0.000063 0.072976 -0.035573 0.086440 0.056103 0.215863 0.044482 0.040062 0.015674 0.150473 0.445848 -0.020631 -0.082569 0.037003 0.027472 -0.110067 0.00000 2.92488749e+00 -2.59243848e-01 1.10680392e+00 3.10296935e+02 1.72671235e+01 1.85261604e+02 -4.02364870e+00 1.84097144e+00 1.23366380e+02 -6.0478 -0.0018 0.0005 0.0008 4.1493 12.5024 24.7227 35.9651 50.1570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4193 34.7930 49.6562 65.2540 71.0530 74.7922 102.9685 128.4679 149.9277 187.0608 191.9664 219.3208 262.3116 268.4261 286.0067 332.4594 353.0830 358.9674 380.5052 400.4933 413.6486 417.8157 445.8681 470.1837 505.2252 512.2672 548.4297 562.6562 605.1167 626.3426 635.6591 678.1246 701.9631 704.4060 729.9030 784.5927 803.5507 811.9318 833.2845 842.2980 851.0706 877.7625 912.7970 922.0304 932.4155 943.1814 947.6554 979.3301 980.4978 993.3429 1017.9260 1043.1389 1053.5197 1077.2150 1088.4457 1096.7643 1102.2389 1122.8354 1126.6244 1137.4714 1152.2394 1155.9068 1195.8577 1201.7225 1214.0673 1223.4510 1235.3898 1254.7549 1257.6544 1273.6075 1283.0920 1297.0628 1308.3113 1327.6401 1334.9113 1340.5658 1346.5447 1347.5796 1356.9659 1358.7539 1381.5755 1411.8072 1423.5046 1446.9576 1456.5334 1464.4170 1469.4022 1473.5767 1483.0154 1485.0881 1499.3428 1574.4337 1578.2259 1604.8611 1628.9626 2956.3056 2964.1542 2972.2738 2986.4594 2990.2767 2998.2681 3006.5880 3021.7796 3041.5422 3049.0517 3058.0186 3065.6277 3089.3085 3093.1277 3094.9386 3157.4455 3164.2123 3176.9858 3192.4427 5.8043 4.7745 3.7387 4.8546 4.7802 5.9320 4.8444 4.4146 3.7751 3.5205 5.6523 4.5096 9.2744 2.1813 2.5809 4.7997 4.7825 4.4365 5.8099 1.9096 3.0358 3.2746 3.1098 4.9997 2.9165 2.2896 4.2395 3.1956 2.9184 7.0822 3.9961 7.1173 5.7680 3.6055 5.4426 4.3291 1.5337 1.3809 2.7508 1.4276 1.4768 2.6318 2.2797 3.5251 1.7597 1.6053 1.3365 1.3198 2.4366 4.3450 2.3762 1.8626 1.9445 2.7118 1.4422 3.0361 3.4505 2.4398 1.5529 2.0951 1.3407 1.2819 1.1467 1.3456 3.0630 1.5942 2.2673 1.3661 1.2990 1.2131 1.5495 1.4333 1.3283 1.3136 1.6048 1.3653 1.4411 1.5297 1.5880 2.4480 3.7811 3.2684 3.0565 1.0927 1.0912 1.0870 1.0950 1.0828 1.0979 2.4391 1.1124 7.4031 7.6919 6.0299 10.9407 1.0711 1.0694 1.0641 1.0608 1.0612 1.0581 1.0659 1.0838 1.0963 1.1024 1.1032 1.1057 1.0987 1.0930 1.0915 1.0880 1.0909 1.0967 1.0954 0.0020 0.0034 0.0054 0.0122 0.0142 0.0196 0.0303 0.0429 0.0500 0.0726 0.1227 0.1278 0.3760 0.0926 0.1244 0.3126 0.3513 0.3368 0.4956 0.1805 0.3060 0.3368 0.3643 0.6512 0.4386 0.3540 0.7513 0.5961 0.6296 1.6370 0.9513 1.9284 1.6746 1.0541 1.7084 1.5701 0.5835 0.5364 1.1254 0.5968 0.6302 1.1947 1.1191 1.7657 0.9014 0.8414 0.7072 0.7458 1.3801 2.5260 1.4506 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