Gaussian 09 GINC-KIMIK2026 CBGUSER 000241209 EM64L-G09RevD.01 19-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 281.07259999999985 0 1 AuxInfo=1/0/N:19,17,18,14,15,11,16,6,5,8,10,7,13,12,9,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3/rA:32ClClONCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s4;s3s7;s6;s7;s1s9;s2s11;s10;s10;s12s13;s14;s15;s17s18;s5;s5;s6;s6;s8;s8;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2570.inp" -scrdir="/scratch/" chk=000241209.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 000241209 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 35 35 16 14 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 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 12 13 8 9 5 6 8 7 20 21 10 22 23 9 11 24 25 12 14 15 13 26 16 16 17 27 18 28 29 19 30 19 31 32 1.7095 1.7238 1.4576 1.3726 1.4986 1.4986 1.4859 1.5037 1.1192 1.1137 1.5112 1.1178 1.1132 1.41 1.3982 1.1107 1.1083 1.4085 1.4031 1.402 1.3978 1.0908 1.3942 1.3983 1.3966 1.092 1.3983 1.0877 1.0918 1.3992 1.0892 1.398 1.0888 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 6 4 4 4 7 7 20 4 4 4 10 10 22 5 5 9 3 3 3 4 4 24 3 3 7 6 6 14 7 7 13 1 1 9 2 2 11 10 10 17 10 10 18 12 12 13 14 14 19 15 15 19 17 17 18 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 9 6 8 8 7 20 21 20 21 21 10 22 23 22 23 23 9 11 11 4 24 25 24 25 25 7 12 12 14 15 15 13 26 26 9 16 16 11 16 16 17 27 27 18 28 28 13 29 29 19 30 30 19 31 31 18 32 32 115.6628 112.2134 111.2822 111.1983 110.0816 106.5363 113.5179 109.8208 109.9247 106.8168 110.5489 107.6948 112.7385 108.2154 110.8315 106.583 119.7219 121.407 118.8629 109.3494 101.1833 106.4075 110.8223 115.7313 112.1974 123.3414 115.682 120.9725 120.2481 119.8741 119.8621 119.2809 120.507 120.2104 119.377 120.5049 120.1181 118.8111 118.6655 122.523 119.9706 119.5434 120.4819 119.8929 120.4829 119.624 118.2343 120.6716 121.0939 120.1752 119.8375 119.9873 120.2263 119.7986 119.9751 119.8722 120.0393 120.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 4 4 20 20 21 21 4 4 22 22 23 23 5 5 11 11 5 5 9 9 3 3 7 7 6 6 15 15 6 6 14 14 7 7 26 26 1 1 9 9 2 2 11 11 10 10 27 27 10 10 28 28 14 14 30 30 15 15 31 31 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 8 8 8 9 9 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 24 25 7 12 7 20 21 7 20 21 10 22 23 10 22 23 3 24 25 3 24 25 9 11 9 11 9 11 14 15 14 15 14 15 3 12 3 12 13 26 13 26 1 16 1 16 17 27 17 27 18 28 18 28 2 16 2 16 13 29 13 29 12 29 12 29 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 32 -45.8615 -162.8281 79.8058 14.143 -166.5908 -173.6239 67.354 -49.9262 -48.297 -167.3192 75.4007 -62.6036 179.3618 62.0694 172.0235 53.9889 -63.3035 64.3575 175.0574 -55.7465 -169.7514 -59.0514 70.1447 16.2112 -162.7349 133.2052 -45.7409 -109.5519 71.502 -49.7006 131.7403 68.015 -110.5441 -175.4536 5.9873 1.1826 -178.0462 -179.8445 0.9267 178.5084 -1.0203 -0.4465 -179.9752 0.1366 -179.8448 179.4217 -0.5598 -178.5371 2.2015 0.0221 -179.2393 178.3378 -1.4993 -0.2269 179.936 179.8316 -0.4076 -0.6383 179.1226 179.7352 -0.1344 -0.2835 179.8469 -179.4635 0.4055 0.7753 -179.3557 0.1825 -179.861 179.4369 -0.6066 0.2283 -179.805 -179.9332 0.0335 -0.1818 179.8243 179.8618 -0.1321 -0.0242 179.9697 -179.9909 0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 192 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 32 32 32 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= 11026 NPrTT= 55051 LenC2= 9426 LenP2D= 30149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.33D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00206 0.00715 0.00739 0.01471 0.01500 0.01566 0.01767 0.02017 0.02063 0.02066 0.02087 0.02091 0.02105 0.02110 0.02111 0.02114 0.02115 0.02117 0.02120 0.02124 0.02142 0.02150 0.04421 0.04972 0.06243 0.06384 0.06778 0.07496 0.09640 0.10012 0.10315 0.11594 0.11881 0.13239 0.15932 0.15955 0.16000 0.16000 0.16005 0.16011 0.16060 0.17332 0.18022 0.19631 0.20901 0.22005 0.22022 0.22336 0.23515 0.23781 0.24493 0.24856 0.25009 0.25042 0.25120 0.29016 0.29166 0.31274 0.31533 0.31740 0.31840 0.32241 0.32426 0.32489 0.32959 0.33193 0.33527 0.33932 0.34594 0.34666 0.34820 0.34921 0.34975 0.35034 0.35265 0.35566 0.40014 0.41649 0.41678 0.41766 0.44430 0.45079 0.45330 0.45787 0.45900 0.46028 0.46415 0.50036 0.50249 RFO step: Lambda=-2.73994729D-08. 1 2 3 0.00147742 0.00000135 0.00000000 0.00000078 0.00000064 0.00000064 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 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 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 3.42448 3.44635 2.81767 2.64378 2.78389 2.78342 2.73213 2.88309 2.08763 2.11762 2.88977 2.09539 2.11194 2.69162 2.67112 2.07843 2.11200 2.67968 2.67839 2.67572 2.65349 2.06863 2.65598 2.66223 2.66851 2.07127 2.67250 2.07441 2.06429 2.67456 2.07101 2.67152 2.07088 2.07068 1.96280 2.03466 1.95879 2.06127 1.91680 1.89283 1.95479 1.90966 1.92153 1.86703 1.96966 1.86950 1.95869 1.90350 1.89890 1.85955 2.09776 2.09883 2.08625 1.92786 1.83704 1.84156 1.93712 1.98743 1.92460 2.14240 2.06250 2.07828 2.10387 2.09970 2.07895 2.08985 2.09407 2.09910 2.08107 2.07725 2.12482 2.08279 2.07256 2.12780 2.10141 2.07141 2.11031 2.10457 2.08840 2.09022 2.05882 2.10449 2.11986 2.09873 2.09093 2.09352 2.09509 2.09265 2.09542 2.08758 2.09807 2.09752 -0.85465 -2.94674 1.30067 0.25619 -2.88717 3.01739 0.93131 -1.12506 -0.81072 -2.89679 1.33002 -1.17406 3.01403 0.97906 2.69522 0.60012 -1.43484 1.17657 -3.07587 -0.89177 -2.66294 -0.63220 1.55191 0.20584 -2.90739 2.28160 -0.83163 -1.95444 1.21551 -0.66857 2.51254 1.40688 -1.69520 -2.85449 0.32662 0.06259 -3.07721 -3.10715 0.03623 3.09271 -0.02934 -0.02071 3.14042 -0.01500 3.11682 3.12489 -0.02648 -3.09818 0.05431 0.00436 -3.12633 3.09374 -0.04851 -0.00890 3.13204 -3.13833 -0.00566 -0.01634 3.11633 3.13250 -0.00287 0.00067 -3.13470 -3.13475 0.00056 0.01571 -3.13216 0.00270 -3.13996 3.13315 -0.00951 0.00637 -3.14123 -3.13457 0.00102 -0.00528 3.14096 3.13738 0.00043 0.00077 3.13772 -3.13480 0.00214 0.00003 0.00002 0.00001 -0.00007 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 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 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00015 0.00015 -0.00006 -0.00007 -0.00008 -0.00015 -0.00002 0.00004 -0.00006 -0.00001 0.00003 -0.00004 0.00006 0.00003 0.00002 -0.00007 -0.00005 0.00003 -0.00003 -0.00005 -0.00002 0.00002 0.00000 -0.00005 0.00000 0.00004 -0.00002 -0.00005 0.00003 0.00000 -0.00005 0.00000 -0.00001 -0.00007 0.00033 0.00024 0.00046 -0.00001 -0.00004 0.00012 -0.00004 -0.00005 0.00001 -0.00002 -0.00008 0.00012 0.00001 0.00002 -0.00005 0.00004 0.00000 -0.00004 -0.00006 -0.00008 -0.00014 0.00008 0.00011 0.00007 0.00001 0.00003 -0.00004 -0.00005 0.00004 0.00001 -0.00003 0.00006 -0.00003 -0.00006 -0.00009 0.00015 -0.00011 -0.00005 0.00016 -0.00002 0.00004 -0.00002 -0.00001 0.00004 -0.00003 -0.00020 0.00013 0.00007 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00022 -0.00023 -0.00021 0.00033 0.00042 -0.00106 -0.00098 -0.00104 0.00042 0.00050 0.00044 0.00082 0.00087 0.00092 -0.00066 -0.00060 -0.00056 -0.00011 -0.00021 0.00004 0.00133 0.00124 0.00149 -0.00046 -0.00050 -0.00053 -0.00057 -0.00057 -0.00061 -0.00121 -0.00134 -0.00132 -0.00144 -0.00136 -0.00149 0.00001 -0.00008 0.00005 -0.00004 0.00001 0.00000 -0.00003 -0.00004 0.00002 -0.00001 0.00010 0.00008 -0.00010 0.00000 0.00003 0.00012 0.00012 0.00014 0.00000 0.00002 0.00004 0.00006 0.00005 0.00007 -0.00007 -0.00006 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 -0.00014 -0.00009 -0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00013 -0.00009 -0.00004 -0.00009 -0.00015 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00004 -0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00018 0.00007 0.00020 0.00000 -0.00006 0.00006 0.00001 0.00003 -0.00004 -0.00001 0.00004 -0.00005 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00009 -0.00005 -0.00002 -0.00003 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00013 0.00009 0.00007 -0.00005 -0.00017 -0.00065 -0.00063 -0.00058 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-0.00002 -0.00003 -0.00002 -0.00004 0.00006 0.00003 0.00002 -0.00005 0.00002 0.00002 -0.00004 -0.00004 0.00001 -0.00019 0.00006 0.00007 0.00007 0.00002 0.00006 -0.00007 -0.00005 0.00004 0.00001 -0.00002 0.00007 -0.00005 -0.00007 -0.00011 0.00018 -0.00012 -0.00003 0.00015 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00020 0.00012 0.00009 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00003 0.00001 -0.00004 0.00004 -0.00009 -0.00014 -0.00014 0.00029 0.00025 -0.00171 -0.00161 -0.00161 0.00042 0.00052 0.00051 0.00068 0.00068 0.00074 -0.00143 -0.00143 -0.00138 -0.00023 -0.00020 0.00000 0.00187 0.00189 0.00209 -0.00041 -0.00044 -0.00055 -0.00058 -0.00062 -0.00065 -0.00136 -0.00142 -0.00140 -0.00147 -0.00144 -0.00150 -0.00005 -0.00001 -0.00002 0.00002 -0.00006 -0.00001 -0.00009 -0.00004 0.00007 0.00010 0.00003 0.00006 -0.00007 0.00001 -0.00001 0.00008 0.00004 0.00007 -0.00002 0.00001 0.00010 0.00008 0.00006 0.00003 -0.00004 -0.00002 -0.00007 -0.00005 -0.00002 -0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00008 -0.00010 0.00005 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00004 0.00002 -0.00005 -0.00003 0.00000 0.00002 3.42467 3.44651 2.81795 2.64363 2.78377 2.78325 2.73183 2.88309 2.08767 2.11757 2.88978 2.09543 2.11188 2.69172 2.67111 2.07844 2.11191 2.67964 2.67841 2.67566 2.65346 2.06861 2.65598 2.66220 2.66846 2.07127 2.67254 2.07440 2.06425 2.67458 2.07101 2.67147 2.07087 2.07067 1.96275 2.03516 1.95910 2.06192 1.91680 1.89273 1.95496 1.90962 1.92151 1.86700 1.96963 1.86946 1.95876 1.90354 1.89892 1.85950 2.09778 2.09885 2.08621 1.92782 1.83705 1.84137 1.93718 1.98750 1.92467 2.14242 2.06255 2.07821 2.10382 2.09974 2.07896 2.08984 2.09414 2.09904 2.08100 2.07715 2.12500 2.08267 2.07252 2.12795 2.10141 2.07145 2.11027 2.10456 2.08844 2.09019 2.05861 2.10461 2.11995 2.09873 2.09097 2.09348 2.09509 2.09263 2.09545 2.08759 2.09803 2.09756 -0.85474 -2.94688 1.30053 0.25648 -2.88692 3.01568 0.92970 -1.12668 -0.81030 -2.89628 1.33053 -1.17338 3.01471 0.97980 2.69379 0.59869 -1.43622 1.17634 -3.07608 -0.89177 -2.66108 -0.63031 1.55400 0.20543 -2.90784 2.28105 -0.83221 -1.95506 1.21486 -0.66993 2.51111 1.40547 -1.69666 -2.85593 0.32512 0.06254 -3.07723 -3.10717 0.03625 3.09265 -0.02935 -0.02080 3.14038 -0.01493 3.11691 3.12492 -0.02642 -3.09825 0.05433 0.00435 -3.12626 3.09378 -0.04843 -0.00892 3.13206 -3.13823 -0.00558 -0.01628 3.11636 3.13246 -0.00289 0.00060 -3.13475 -3.13477 0.00052 0.01571 -3.13218 0.00271 -3.13997 3.13307 -0.00961 0.00643 -3.14123 -3.13455 0.00098 -0.00526 3.14096 3.13742 0.00046 0.00072 3.13769 -3.13480 0.00217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000009 0.004943 0.001478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.072804e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 12 13 8 9 5 6 8 7 20 21 10 22 23 9 11 24 25 12 14 15 13 26 16 16 17 27 18 28 29 19 30 19 31 32 1.8122 1.8237 1.491 1.399 1.4732 1.4729 1.4458 1.5257 1.1047 1.1206 1.5292 1.1088 1.1176 1.4243 1.4135 1.0999 1.1176 1.418 1.4173 1.4159 1.4042 1.0947 1.4055 1.4088 1.4121 1.0961 1.4142 1.0977 1.0924 1.4153 1.0959 1.4137 1.0959 1.0958 -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 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 8 5 5 6 4 4 4 7 7 20 4 4 4 10 10 22 5 5 9 3 3 3 4 4 24 3 3 7 6 6 14 7 7 13 1 1 9 2 2 11 10 10 17 10 10 18 12 12 13 14 14 19 15 15 19 17 17 18 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 9 6 8 8 7 20 21 20 21 21 10 22 23 22 23 23 9 11 11 4 24 25 24 25 25 7 12 12 14 15 15 13 26 26 9 16 16 11 16 16 17 27 27 18 28 28 13 29 29 19 30 30 19 31 31 18 32 32 112.4599 116.5775 112.2302 118.1023 109.8244 108.4509 112.0012 109.4153 110.0955 106.9729 112.8529 107.1142 112.2249 109.0626 108.799 106.5445 120.193 120.254 119.5333 110.4583 105.2549 105.5134 110.9888 113.8711 110.2714 122.7507 118.1723 119.0768 120.543 120.3039 119.1151 119.7398 119.9813 120.2694 119.2367 119.0179 121.7431 119.3352 118.7487 121.9142 120.402 118.6832 120.9117 120.5828 119.6565 119.7607 117.9615 120.5783 121.4592 120.2485 119.8014 119.95 120.0399 119.9002 120.059 119.6096 120.2106 120.1793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 4 4 20 20 21 21 4 4 22 22 23 23 5 5 11 11 5 5 9 9 3 3 7 7 6 6 15 15 6 6 14 14 7 7 26 26 1 1 9 9 2 2 11 11 10 10 27 27 10 10 28 28 14 14 30 30 15 15 31 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 8 8 8 9 9 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 24 25 7 12 7 20 21 7 20 21 10 22 23 10 22 23 3 24 25 3 24 25 9 11 9 11 9 11 14 15 14 15 14 15 3 12 3 12 13 26 13 26 1 16 1 16 17 27 17 27 18 28 18 28 2 16 2 16 13 29 13 29 12 29 12 29 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 -48.968 -168.8359 74.523 14.6787 -165.4228 172.8836 53.36 -64.4615 -46.4506 -165.9741 76.2044 -67.2685 172.691 56.0963 154.4249 34.3845 -82.2102 67.4124 -176.2345 -51.0944 -152.5754 -36.2223 88.9178 11.7939 -166.5814 130.7262 -47.6491 -111.9812 69.6435 -38.3064 143.9578 80.6081 -97.1277 -163.5502 18.714 3.5864 -176.3113 -178.0266 2.0757 177.1992 -1.681 -1.1868 179.933 -0.8593 178.5804 179.0431 -1.5172 -177.5126 3.1118 0.2499 -179.1257 177.2582 -2.7792 -0.5098 179.4528 -179.8132 -0.3243 -0.9363 178.5526 179.4792 -0.1642 0.0383 -179.6051 -179.608 0.032 0.9001 -179.4598 0.1547 -179.9065 179.5163 -0.545 0.3651 -179.979 -179.5974 0.0584 -0.3026 179.9636 179.7588 0.0249 0.0442 179.7782 -179.6111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.07259999999985 AuxInfo=1/0/N:19,17,18,14,15,11,16,6,5,8,10,7,13,12,9,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3/rA:32ClClONCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s4;s3s7;s6;s7;s1s9;s2s11;s10;s10;s12s13;s14;s15;s17s18;s5;s5;s6;s6;s8;s8;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.383528 0.000000 2.853167 5.856185 0.000000 5.139606 6.416031 2.401617 0.000000 5.209390 5.220330 2.914337 1.498634 0.000000 6.555816 7.687628 3.732142 1.498565 2.487908 0.000000 4.014871 3.991819 2.449363 2.460561 1.503659 3.804924 0.000000 4.284501 6.679469 1.457618 1.485895 2.463795 2.462504 2.798927 0.000000 2.696026 4.486292 1.372582 2.748482 2.520173 4.220937 1.409971 2.396149 0.000000 7.546762 7.916077 4.855210 2.473676 2.976140 1.511162 4.381011 3.793408 5.086705 0.000000 4.519083 2.692172 3.699189 3.762732 2.531213 4.999462 1.398175 4.189806 2.417880 5.322865 0.000000 1.709465 3.979188 2.354493 4.140944 3.822609 5.622039 2.452762 3.662847 1.408527 6.447233 2.809875 0.000000 3.982762 1.723818 4.132669 4.847180 3.804237 6.203979 2.412556 4.992673 2.762497 6.616217 1.397790 2.396572 0.000000 7.554983 7.876196 5.093583 2.960991 3.469315 2.527555 4.612240 4.328019 5.252179 1.403108 5.448084 6.491594 6.635128 0.000000 8.725005 8.551619 6.029423 3.633358 3.790672 2.521858 5.270461 4.890135 6.157826 1.401994 6.037241 7.521890 7.406739 2.427600 0.000000 2.699166 2.690628 3.643315 5.028257 4.336816 6.492206 2.833727 4.814461 2.428650 7.121619 2.451709 1.394158 1.398336 7.109287 8.078764 0.000000 8.733836 8.475204 6.404347 4.294440 4.547065 3.810044 5.646244 5.702266 6.424102 2.424222 6.252861 7.592781 7.436941 1.396555 2.798844 8.052845 0.000000 9.763459 9.108559 7.171228 4.783406 4.798989 3.807086 6.197279 6.140381 7.184259 2.423823 6.774619 8.491074 8.134641 2.797518 1.398309 8.921432 2.420915 0.000000 9.769898 9.074339 7.334401 5.052308 5.118983 4.311708 6.362686 6.483452 7.302229 2.800819 6.873510 8.524888 8.150277 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0.86101 -0.09927 0.07960 0.13814 1.17437 0.81394 0.75663 0.37675 0.85146 0.82438 0.92453 0.00982 0.05680 -0.25214 1.17430 0.81401 0.74522 0.54655 0.89858 0.93851 0.80909 0.09283 0.16247 0.21486 1.17428 0.81389 0.74150 0.67070 0.89585 0.86271 0.86685 0.06504 -0.00124 0.23408 1.17433 0.81400 0.74926 0.61039 0.92061 0.82060 0.86793 0.01941 -0.05327 0.22483 1.17435 0.81401 0.75188 0.54312 0.86665 0.83690 0.92669 0.16278 0.18567 0.10175 1.17436 0.81403 0.75248 0.53650 0.85785 0.83278 0.93946 0.15378 0.17374 0.22876 1.17432 0.81403 0.74838 0.50888 0.93188 0.89255 0.81547 0.17085 -0.03212 0.20636 1.17439 0.81411 0.75554 0.51693 0.84914 0.82641 0.94559 0.07476 0.12511 0.15151 1.17439 0.81412 0.75616 0.50784 0.85882 0.83222 0.92965 0.16493 0.17497 0.00969 1.17439 0.81414 0.75565 0.52433 0.86205 0.83766 0.92073 0.16894 0.19089 -0.00404 0.50470 0.23383 0.51024 0.27421 0.50846 0.26613 0.51410 0.27836 0.51231 0.24692 0.51485 0.27867 0.51349 0.22479 0.51433 0.21584 0.52058 0.23786 0.50905 0.21522 0.51898 0.24742 0.51939 0.24958 0.51914 0.24660 -3.6956 -0.0782 -2.3089 4.3582 -128.0896 -126.1592 -118.6559 -2.4638 0.4409 3.4385 -3.7880 -1.8577 5.6457 -2.4638 0.4409 3.4385 -176.1859 -35.1818 -36.3221 -85.9662 24.7398 -6.9616 -70.3056 -6.8669 -22.0921 -1.3692 -7858.4340 -2122.0967 -593.0802 -254.7092 -248.8719 -47.6549 -66.2663 -319.0193 -63.2154 -1743.8404 -1365.1003 -463.1790 -3.7323 -115.5084 -32.8285 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 0 281.07259999999985 AuxInfo=1/0/N:19,17,18,14,15,11,16,6,5,8,10,7,13,12,9,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3/rA:32ClClONCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s4;s3s7;s6;s7;s1s9;s2s11;s10;s10;s12s13;s14;s15;s17s18;s5;s5;s6;s6;s8;s8;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.557430 0.000000 2.984069 6.033497 0.000000 5.267400 6.532855 2.412565 0.000000 5.346100 5.336653 2.952925 1.473169 0.000000 6.658002 7.792938 3.733841 1.472921 2.506263 0.000000 4.118067 4.114547 2.478320 2.454047 1.525665 3.816743 0.000000 4.449178 6.783928 1.491047 1.445782 2.423242 2.503198 2.764676 0.000000 2.793720 4.636044 1.399026 2.759045 2.557763 4.230335 1.424345 2.402990 0.000000 7.473327 8.029903 4.751039 2.501492 3.117273 1.529201 4.418054 3.795396 5.025424 0.000000 4.622761 2.794076 3.751259 3.767865 2.549250 5.013868 1.413494 4.166689 2.451848 5.387835 0.000000 1.812158 4.091478 2.416882 4.164878 3.851667 5.632027 2.450037 3.708798 1.418024 6.343976 2.810604 0.000000 4.083702 1.823732 4.210044 4.873358 3.836673 6.224294 2.436964 5.006589 2.812335 6.625210 1.404165 2.411817 0.000000 7.124424 7.727087 4.745152 2.948385 3.484596 2.559335 4.425102 4.191551 4.911756 1.417343 5.290356 6.061096 6.366990 0.000000 8.841217 8.923567 6.085377 3.734713 4.116668 2.555075 5.532036 5.013760 6.302608 1.415928 6.352212 7.632408 7.666461 2.442671 0.000000 2.780335 2.789651 3.719927 5.061515 4.374960 6.510838 2.850284 4.854159 2.466426 7.059938 2.459247 1.405482 1.408792 6.722652 8.252945 0.000000 8.234957 8.371184 6.064475 4.328748 4.662485 3.858207 5.536974 5.596553 6.111801 2.455331 6.182923 7.149726 7.212195 1.412114 2.820973 7.663344 0.000000 9.762624 9.493087 7.165868 4.902402 5.157390 3.858447 6.461513 6.239726 7.281645 2.458152 7.118814 8.527637 8.387627 2.825190 1.414228 9.041246 2.445175 0.000000 9.496570 9.240258 7.160445 5.144858 5.388497 4.370809 6.466981 6.486664 7.203115 2.842351 7.046839 8.318720 8.186312 2.451688 2.449558 8.780550 1.415317 1.413709 0.000000 6.062657 5.387386 3.821422 2.102570 1.104728 2.710187 2.160694 3.350596 3.329113 2.733422 2.765622 4.500457 4.101864 2.938865 3.587963 4.833885 3.898486 4.414468 4.547795 0.000000 5.978820 5.596515 3.608367 2.159363 1.120597 2.854328 2.181334 2.856714 3.239476 3.624951 2.929794 4.473510 4.244006 4.301631 4.351036 4.899838 5.438466 5.482896 5.952586 1.788555 0.000000 6.758928 8.609905 3.829817 2.088122 3.416425 1.108834 4.541104 2.582727 4.646428 2.162304 5.843543 6.006271 6.951450 2.998575 3.114631 7.048043 4.270920 4.354814 4.824251 3.734315 3.789028 0.000000 7.316119 8.102538 4.374951 2.159576 2.795043 1.117589 4.228203 2.996395 4.795471 2.165392 5.328496 6.212069 6.614040 3.449150 2.635070 7.017136 4.612420 4.042883 4.853241 3.048873 2.687684 1.784455 0.000000 4.877259 7.813006 2.072651 2.106919 3.384474 2.647414 3.814122 1.099856 3.293668 3.954424 5.224894 4.480998 6.014259 4.357125 5.151847 5.735523 5.750980 6.376776 6.631755 4.190949 3.813159 2.245169 3.208947 0.000000 4.720313 6.793283 2.088952 2.155729 2.680026 3.065994 2.976991 1.117623 2.737024 4.478030 4.251749 3.943405 5.082682 5.077887 5.533813 4.988788 6.473515 6.840663 7.245427 3.740345 2.680167 3.231421 3.173199 1.819488 0.000000 5.717289 2.921466 4.648867 4.161854 2.754321 5.191373 2.177775 4.810520 3.445951 5.384579 1.094671 3.905139 2.172460 5.372115 6.142338 3.446467 6.119675 6.812181 6.804823 2.654536 2.915927 6.146977 5.369545 5.873772 4.844615 0.000000 6.136628 7.213583 3.939483 2.634694 3.272093 2.744339 3.891787 3.668708 4.133985 2.168293 4.830658 5.191142 5.754804 1.096070 3.429697 5.930482 2.187618 3.921137 3.450314 2.936567 4.260771 3.058337 3.788554 3.843511 4.665858 5.118074 0.000000 9.301602 9.358824 6.438625 4.049284 4.401495 2.755697 5.905091 5.201686 6.704465 2.178993 6.741252 8.082841 8.103727 3.438209 1.097732 8.720399 3.918687 2.178590 3.442412 4.031209 4.367381 3.272961 2.383113 5.323688 5.527591 6.487773 4.334983 0.000000 2.912381 2.932930 4.591096 6.117372 5.467136 7.572522 3.942643 5.827521 3.454844 8.108129 3.451817 2.175026 2.187301 7.698913 9.314872 1.092375 8.587003 10.066851 9.740300 5.901949 5.975476 8.067837 8.097010 6.649452 5.944807 4.351315 6.863373 9.803970 0.000000 8.246634 8.400457 6.396751 4.985644 5.277205 4.733365 5.908821 6.162222 6.376916 3.445932 6.452137 7.250211 7.321457 2.175641 3.916896 7.700076 1.095932 3.439081 2.180124 4.511792 6.161003 5.082855 5.577931 6.314106 7.108584 6.447569 2.519896 5.014604 8.536689 0.000000 10.809648 10.302835 8.172856 5.852310 6.038296 4.732158 7.389318 7.175025 8.275672 3.448427 7.982688 9.535802 9.282191 3.921039 2.178549 10.008404 3.440003 1.095862 2.179789 5.287552 6.227999 5.206799 4.725609 7.303379 7.693488 7.579800 5.016950 2.505397 11.041022 4.347118 0.000000 10.379067 9.886387 8.163666 6.210800 6.387023 5.466491 7.397805 7.553597 8.152198 3.938106 7.868686 9.201531 8.957256 3.444825 3.443508 9.586845 2.182775 2.180990 1.095755 5.485063 6.952625 5.895720 5.928159 7.695475 8.325623 7.568712 4.358134 4.348192 10.507343 2.513819 2.513462 0.000000 0.4648539 0.1546131 0.1300549 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= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 55051 LenC2= 9406 LenP2D= 29976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.85D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 216 217 217 217 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1628.07080860176 -1628.14923560628 -0.078427004526 -1628.31324362029 -0.164008014003 -1628.31389463447 -0.000651014180 -1628.33695322751 -0.023058593044 -1628.33785373133 -0.000900503816 -1628.33788023169 -0.000026500360 -1628.33790366647 -0.000023434784 -1628.33794617183 -0.000042505360 -1628.33794553380 0.000000638030 -1628.33794650673 -0.000000972925 -1628.33794667077 -0.000000164044 -1628.33794670780 -0.000000037030 -1628.33794670837 -0.000000000572 -1628.33794670836 0.000000000010 -1628.33794670840 -0.000000000043 -1628.33794671 16 1.623062331922e+03 -6.964853554527e+03 2.148379676021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45394720e+00 -3.07504760e-02 -9.08373856e-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 17 17 8 7 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 0.025854594 -0.039254234 0.012059053 0.020402609 0.043038645 0.004536757 0.000497513 -0.014186070 0.001486487 0.000228157 -0.006656953 -0.017121983 -0.013181454 0.000147380 0.009190061 0.004587159 -0.008591045 0.009200047 -0.000151876 -0.004200631 0.000833613 -0.005745324 -0.001179487 0.017829188 0.003282793 0.004630811 0.000054010 0.004887460 -0.006038919 -0.008946879 -0.000491608 0.002388492 -0.001286573 -0.017473889 0.030904983 -0.007413960 -0.012640359 -0.021677304 -0.003192126 0.005106542 -0.004411711 0.006159082 -0.000203663 -0.000384869 -0.003195921 0.004835471 0.000078632 0.001733310 0.000020910 0.000943750 0.010256597 -0.007630826 0.005698441 -0.006337730 -0.007613744 0.006737813 0.003470797 0.005401052 -0.004831471 -0.005379647 -0.001942758 -0.002096867 -0.003748078 0.004569680 0.003574631 -0.001454385 0.000507949 0.002368359 -0.001880028 -0.005598415 0.005692722 -0.008477074 -0.003496467 0.001285956 -0.006322727 -0.001377945 0.002198490 -0.000359962 0.002222193 -0.001413096 0.000499321 0.001377350 -0.001462102 -0.005844487 0.000828022 0.000153218 0.000118844 -0.000417656 0.000607826 0.004495337 -0.003113743 0.002635692 -0.002791132 -0.003529730 0.003298918 0.001830187 0.043038645 0.009717286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1628.35378328217 -1628.35380630555 -0.000023023381 -1628.35380629790 0.000000007651 -1628.35380640752 -0.000000109621 -1628.35380643234 -0.000000024812 -1628.35380643510 -0.000000002764 -1628.35380643518 -0.000000000077 -1628.35380643522 -0.000000000039 -1628.35380644 8 1.622229881027e+03 -6.927017739616e+03 2.129915099558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 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 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 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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 H 1S 2S 21 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|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 0.74384 1.22401 0.97476 1.00998 1.09179 0.92465 1.79925 1.78959 1.79851 0.22759 0.22826 0.22798 0.87889 0.75655 0.86584 0.88330 0.70723 0.89057 0.74383 1.22402 0.97462 1.01028 1.08824 0.92894 1.79859 1.78613 1.80280 0.22775 0.22863 0.22770 0.86920 0.71146 0.91973 0.88822 0.65019 0.97936 1.13239 0.85926 0.95245 0.90306 1.14725 1.08636 1.18093 0.30896 0.29379 0.35617 1.15923 0.83109 0.81919 0.70536 0.90884 0.90968 1.24536 0.08327 0.03627 0.43039 1.17428 0.81414 0.72803 0.68574 0.88205 0.84311 0.92917 0.09748 0.11393 0.18988 1.17430 0.81416 0.72931 0.68525 0.78811 0.93649 0.91965 0.05135 0.19197 0.20486 1.17433 0.81399 0.75159 0.37909 0.87414 0.90164 0.82755 -0.03890 -0.19254 0.13954 1.17443 0.81415 0.75158 0.63516 0.81101 0.90889 0.84418 0.09081 0.12158 0.13881 1.17436 0.81386 0.76462 0.31987 0.88037 0.80656 0.86832 -0.06208 0.08529 0.08499 1.17441 0.81400 0.75664 0.39034 0.86728 0.80556 0.90661 -0.05268 0.10626 -0.22275 1.17433 0.81403 0.74678 0.55333 0.87813 0.92865 0.82589 0.09064 0.15982 0.20110 1.17442 0.81390 0.73714 0.72158 0.87893 0.83027 0.84594 0.07416 0.01959 0.17783 1.17446 0.81400 0.74488 0.65265 0.88524 0.78379 0.87527 0.03004 -0.03116 0.17237 1.17439 0.81403 0.75166 0.55953 0.89659 0.80998 0.90676 0.18355 0.18942 0.08257 1.17439 0.81406 0.75080 0.55828 0.87372 0.81203 0.92687 0.12243 0.19060 0.22347 1.17435 0.81405 0.75082 0.52197 0.91418 0.87934 0.83449 0.18174 -0.02172 0.19175 1.17442 0.81414 0.75567 0.52634 0.86744 0.80349 0.93143 0.03191 0.16345 0.15823 1.17442 0.81415 0.75602 0.51982 0.88343 0.80734 0.91142 0.16466 0.18442 0.00187 1.17443 0.81417 0.75572 0.53474 0.87950 0.81360 0.90799 0.12715 0.20988 0.02520 0.51044 0.22816 0.50846 0.27474 0.51127 0.26460 0.51274 0.28183 0.51625 0.25089 0.51213 0.28117 0.51107 0.22874 0.51157 0.21842 0.51613 0.25218 0.50699 0.21155 0.51576 0.25451 0.51597 0.25673 0.51565 0.25379 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 Cl Cl O N 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 -0.022587 -0.059705 -0.220624 -0.128672 -0.457802 -0.495448 0.369575 -0.290600 0.263836 0.454342 -0.372703 -0.273781 -0.101540 -0.368461 -0.446655 -0.240977 -0.226513 -0.217574 -0.242364 0.261395 0.216800 0.224131 0.205427 0.232865 0.206701 0.260190 0.270004 0.231694 0.281461 0.229734 0.227300 0.230552 0.00000 -1.48868610e+00 -2.60499899e-02 -1.13178884e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7839 -0.0662 -2.8767 4.7537 -128.3959 -128.4577 -118.6247 -2.1023 0.5768 5.3400 -3.2365 -3.2983 6.5348 -2.1023 0.5768 5.3400 -192.6956 -35.7855 -65.2222 -82.0965 18.9328 -21.8192 -64.9790 -4.0860 -36.4262 -3.9625 -7674.5788 -2116.7593 -854.2374 -326.7549 -330.6609 -95.7563 -19.9735 -439.6728 -12.6248 -1752.9139 -1384.6668 -500.3351 41.1796 -168.1790 -46.4719 0 -1628.3538064 9.849E-9 2.048E-5 -2.4062489,-2.4521925,4.8584413,-1.5630284,0.4288391,3.9701228 C01 [X(C15H13Cl2N1O1)] -1.4886861 -0.02605 -1.1317888 @ 0.000009361 -0.000026470 0.000011008 0.000004877 0.000013461 0.000013575 0.000028640 0.000076339 -0.000004662 -0.000011015 -0.000013583 -0.000030828 0.000024853 -0.000007325 -0.000002912 0.000012976 0.000018666 -0.000002117 -0.000013895 0.000041874 -0.000007866 -0.000014357 -0.000001401 -0.000017232 -0.000001723 -0.000104872 0.000021173 -0.000012110 0.000009618 -0.000002705 -0.000004624 0.000002375 0.000003656 -0.000047880 0.000040112 -0.000036990 -0.000019200 -0.000062285 0.000010122 -0.000009290 0.000000589 0.000005589 0.000023703 -0.000003468 -0.000010218 0.000041334 0.000010357 0.000029676 0.000011530 -0.000010632 -0.000007097 -0.000005183 0.000007065 0.000018161 -0.000005123 0.000000760 -0.000019923 -0.000006344 0.000002871 0.000002148 0.000005141 0.000007831 0.000012500 0.000000362 -0.000005085 -0.000006381 0.000001230 -0.000001264 0.000003065 -0.000007224 -0.000001329 -0.000003394 -0.000003904 0.000007637 0.000012271 0.000009707 0.000000560 0.000013409 -0.000004486 -0.000001996 -0.000003095 -0.000000676 0.000010540 0.000000872 -0.000008495 -0.000006352 0.000003954 -0.000006530 -0.000004565 -0.000002922 0.000005026 0.000003353 -0.000003455 0.000003318 -0.000003381 0.000000615 281.07259999999985 AuxInfo=1/0/N:19,17,18,14,15,11,16,6,5,8,10,7,13,12,9,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3/rA:32ClClONCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s4;s3s7;s6;s7;s1s9;s2s11;s10;s10;s12s13;s14;s15;s17s18;s5;s5;s6;s6;s8;s8;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000241209 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H13Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.07259999999985 0 1 AuxInfo=1/0/N:19,17,18,14,15,11,16,6,5,8,10,7,13,12,9,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3/rA:32ClClONCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s4;s3s7;s6;s7;s1s9;s2s11;s10;s10;s12s13;s14;s15;s17s18;s5;s5;s6;s6;s8;s8;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3263.inp" -scrdir="/scratch/" chk=000241209-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 000241209 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 35 35 16 14 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 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000140 0.000045 0.076585 0.027264 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.965992e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1546.5189443383 232 532 232 76 76 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 32 32 32 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 0 281.07259999999985 AuxInfo=1/0/N:19,17,18,14,15,11,16,6,5,8,10,7,13,12,9,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3/rA:32ClClONCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s4;s3s7;s6;s7;s1s9;s2s11;s10;s10;s12s13;s14;s15;s17s18;s5;s5;s6;s6;s8;s8;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.557430 0.000000 2.984069 6.033497 0.000000 5.267400 6.532855 2.412565 0.000000 5.346100 5.336653 2.952925 1.473168 0.000000 6.658001 7.792938 3.733841 1.472921 2.506262 0.000000 4.118067 4.114546 2.478320 2.454047 1.525665 3.816744 0.000000 4.449178 6.783928 1.491047 1.445782 2.423242 2.503197 2.764676 0.000000 2.793720 4.636045 1.399025 2.759044 2.557762 4.230335 1.424346 2.402990 0.000000 7.473327 8.029902 4.751039 2.501492 3.117272 1.529202 4.418054 3.795396 5.025423 0.000000 4.622760 2.794077 3.751259 3.767864 2.549250 5.013868 1.413494 4.166689 2.451847 5.387834 0.000000 1.812159 4.091478 2.416881 4.164877 3.851666 5.632026 2.450037 3.708799 1.418024 6.343976 2.810603 0.000000 4.083703 1.823731 4.210044 4.873359 3.836674 6.224294 2.436964 5.006589 2.812335 6.625210 1.404166 2.411817 0.000000 7.124424 7.727087 4.745153 2.948385 3.484595 2.559335 4.425102 4.191551 4.911756 1.417342 5.290356 6.061096 6.366990 0.000000 8.841217 8.923567 6.085378 3.734714 4.116668 2.555076 5.532036 5.013760 6.302608 1.415928 6.352212 7.632408 7.666461 2.442671 0.000000 2.780335 2.789652 3.719926 5.061515 4.374960 6.510838 2.850284 4.854160 2.466426 7.059937 2.459248 1.405482 1.408793 6.722652 8.252946 0.000000 8.234957 8.371184 6.064475 4.328748 4.662485 3.858208 5.536974 5.596554 6.111801 2.455331 6.182923 7.149726 7.212196 1.412114 2.820974 7.663344 0.000000 9.762624 9.493087 7.165869 4.902402 5.157390 3.858448 6.461514 6.239726 7.281645 2.458153 7.118814 8.527637 8.387627 2.825190 1.414228 9.041246 2.445176 0.000000 9.496570 9.240259 7.160446 5.144858 5.388497 4.370810 6.466981 6.486664 7.203116 2.842351 7.046839 8.318720 8.186312 2.451688 2.449558 8.780550 1.415318 1.413709 0.000000 6.062658 5.387386 3.821422 2.102570 1.104728 2.710187 2.160695 3.350597 3.329113 2.733421 2.765622 4.500457 4.101865 2.938865 3.587963 4.833886 3.898486 4.414468 4.547795 0.000000 5.978820 5.596515 3.608366 2.159363 1.120598 2.854328 2.181335 2.856714 3.239476 3.624951 2.929794 4.473509 4.244006 4.301631 4.351037 4.899838 5.438466 5.482897 5.952587 1.788555 0.000000 6.758927 8.609905 3.829817 2.088122 3.416425 1.108834 4.541104 2.582727 4.646428 2.162304 5.843543 6.006270 6.951450 2.998575 3.114631 7.048043 4.270921 4.354814 4.824251 3.734315 3.789028 0.000000 7.316119 8.102538 4.374951 2.159576 2.795043 1.117589 4.228203 2.996395 4.795471 2.165393 5.328496 6.212068 6.614040 3.449150 2.635070 7.017136 4.612421 4.042883 4.853242 3.048873 2.687684 1.784455 0.000000 4.877258 7.813006 2.072651 2.106919 3.384473 2.647414 3.814122 1.099855 3.293668 3.954424 5.224893 4.480998 6.014259 4.357125 5.151847 5.735523 5.750980 6.376776 6.631755 4.190949 3.813159 2.245170 3.208947 0.000000 4.720312 6.793283 2.088951 2.155728 2.680026 3.065993 2.976991 1.117622 2.737023 4.478030 4.251749 3.943404 5.082682 5.077887 5.533814 4.988788 6.473515 6.840663 7.245427 3.740345 2.680167 3.231421 3.173199 1.819488 0.000000 5.717289 2.921466 4.648867 4.161854 2.754321 5.191374 2.177775 4.810520 3.445951 5.384578 1.094671 3.905139 2.172460 5.372115 6.142338 3.446467 6.119674 6.812181 6.804823 2.654536 2.915927 6.146977 5.369545 5.873772 4.844615 0.000000 6.136629 7.213584 3.939483 2.634695 3.272093 2.744340 3.891787 3.668709 4.133986 2.168292 4.830658 5.191143 5.754805 1.096070 3.429697 5.930483 2.187618 3.921137 3.450314 2.936567 4.260772 3.058338 3.788554 3.843511 4.665859 5.118074 0.000000 9.301601 9.358823 6.438625 4.049285 4.401495 2.755698 5.905091 5.201686 6.704464 2.178993 6.741252 8.082840 8.103727 3.438208 1.097732 8.720399 3.918686 2.178590 3.442412 4.031209 4.367381 3.272961 2.383113 5.323688 5.527591 6.487773 4.334982 0.000000 2.912381 2.932930 4.591096 6.117372 5.467136 7.572522 3.942643 5.827522 3.454845 8.108128 3.451818 2.175026 2.187301 7.698914 9.314872 1.092375 8.587003 10.066852 9.740300 5.901949 5.975477 8.067837 8.097010 6.649452 5.944807 4.351315 6.863374 9.803970 0.000000 8.246634 8.400457 6.396751 4.985645 5.277206 4.733366 5.908822 6.162223 6.376916 3.445932 6.452137 7.250211 7.321457 2.175642 3.916896 7.700076 1.095933 3.439082 2.180124 4.511793 6.161004 5.082855 5.577932 6.314106 7.108585 6.447568 2.519896 5.014604 8.536690 0.000000 10.809648 10.302835 8.172856 5.852310 6.038295 4.732159 7.389318 7.175025 8.275672 3.448427 7.982688 9.535801 9.282191 3.921039 2.178549 10.008404 3.440003 1.095862 2.179788 5.287551 6.227999 5.206799 4.725609 7.303379 7.693488 7.579800 5.016949 2.505397 11.041023 4.347118 0.000000 10.379066 9.886388 8.163666 6.210800 6.387023 5.466492 7.397805 7.553597 8.152198 3.938105 7.868686 9.201531 8.957256 3.444825 3.443508 9.586845 2.182775 2.180990 1.095755 5.485062 6.952625 5.895720 5.928159 7.695474 8.325623 7.568711 4.358133 4.348191 10.507343 2.513819 2.513461 0.000000 C15H13Cl2NO 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 0 281.07259999999985 AuxInfo=1/0/N:19,17,18,14,15,11,16,6,5,8,10,7,13,12,9,2,1,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3/rA:32ClClONCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s4;s3s7;s6;s7;s1s9;s2s11;s10;s10;s12s13;s14;s15;s17s18;s5;s5;s6;s6;s8;s8;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4648539 0.1546131 0.1300549 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= 11026 NPrTT= 55051 LenC2= 9406 LenP2D= 29976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.85D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 216 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1628.11040384245 -1628.17715151928 -0.066747676824 -1628.32929387480 -0.152142355520 -1628.33289938212 -0.003605507321 -1628.35268567372 -0.019786291602 -1628.35370850282 -0.001022829098 -1628.35372464769 -0.000016144867 -1628.35375333120 -0.000028683519 -1628.35380638729 -0.000053056089 -1628.35380575059 0.000000636701 -1628.35380676567 -0.000001015072 -1628.35380693241 -0.000000166742 -1628.35380696846 -0.000000036057 -1628.35380696960 -0.000000001131 -1628.35380696972 -0.000000000129 -1628.35380696972 0.000000000001 -1628.35380697 16 1.622229833314e+03 -6.927017707863e+03 2.129915123241e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604117. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.20D-14 1.01D-09 XBig12= 3.60D+02 9.47D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.20D-14 1.01D-09 XBig12= 9.50D+01 2.17D+00. 96 vectors produced by pass 2 Test12= 1.20D-14 1.01D-09 XBig12= 1.05D+00 1.75D-01. 96 vectors produced by pass 3 Test12= 1.20D-14 1.01D-09 XBig12= 1.70D-03 4.69D-03. 76 vectors produced by pass 4 Test12= 1.20D-14 1.01D-09 XBig12= 3.41D-07 4.28D-05. 11 vectors produced by pass 5 Test12= 1.20D-14 1.01D-09 XBig12= 2.90D-11 3.26D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.01D-09 XBig12= 4.31D-15 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 474 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.451 -8.697 191.292 23.391 0.984 139.224 362.260 -27.411 375.232 65.899 -7.989 266.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2416.400S 2018-01-19T15:11:24.000+01:00 -100.70591 -100.70529 -18.80184 -14.01870 -9.99289 -9.98430 -9.97439 -9.97243 -9.94998 -9.94977 -9.94008 -9.93162 -9.92800 -9.92285 -9.91383 -9.91329 -9.91228 -9.91192 -9.90769 -9.18490 -9.18413 -7.01075 -7.01027 -6.99681 -6.99661 -6.99615 -6.99543 -0.98776 -0.86984 -0.82546 -0.79019 -0.78317 -0.76225 -0.71455 -0.70452 -0.68035 -0.67811 -0.64945 -0.63761 -0.59281 -0.55866 -0.55309 -0.53664 -0.51857 -0.49570 -0.47897 -0.46518 -0.45470 -0.44144 -0.42743 -0.41773 -0.41366 -0.40598 -0.40361 -0.38660 -0.38075 -0.37672 -0.37601 -0.37300 -0.36393 -0.35791 -0.34040 -0.32295 -0.32169 -0.31352 -0.30513 -0.30128 -0.29087 -0.27347 -0.26605 -0.26451 -0.23304 -0.23220 -0.22711 -0.20101 -0.19382 -0.05888 -0.04652 -0.04482 -0.04366 -0.03555 0.00159 0.03906 0.06435 0.08060 0.08196 0.08424 0.09287 0.09758 0.10659 0.11696 0.12711 0.13028 0.13529 0.14180 0.14530 0.14931 0.15065 0.15759 0.16440 0.17399 0.18953 0.19950 0.20520 0.20810 0.21297 0.23148 0.23893 0.24297 0.25302 0.25660 0.26714 0.26845 0.27767 0.28068 0.29520 0.30345 0.31004 0.31922 0.32502 0.33084 0.34115 0.34450 0.35033 0.35255 0.35802 0.36299 0.36565 0.37789 0.37885 0.38346 0.38867 0.39278 0.39388 0.40278 0.40490 0.40906 0.41465 0.42091 0.42464 0.43677 0.44669 0.45364 0.47585 0.49171 0.50213 0.51088 0.51877 0.52197 0.53942 0.56268 0.56950 0.59798 0.60595 0.61252 0.62155 0.63175 0.63830 0.64952 0.65762 0.67531 0.69074 0.70022 0.70249 0.71768 0.73548 0.73997 0.78434 0.78859 0.80814 0.83449 0.85425 0.87675 0.88922 0.89583 0.90366 0.92176 0.92761 0.94382 0.95292 0.96703 0.98151 0.98963 1.00797 1.03581 1.04484 1.06267 1.07424 1.09157 1.10519 1.12267 1.13404 1.14016 1.17177 1.18795 1.21589 1.25184 1.26028 1.32410 1.33040 1.37358 1.42073 1.48212 1.51455 1.78759 5.87015 5.88015 5.89941 5.90679 5.91255 5.91824 8.78879 8.85820 22.26940 22.31668 22.48765 22.51482 22.52763 22.55061 22.56047 22.59909 22.62269 22.64403 22.65890 22.67540 22.68281 22.76725 22.77254 31.50577 41.55498 217.68470 217.76908 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 Cl Cl O N 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 -0.022576 -0.059665 -0.220589 -0.128554 -0.457964 -0.495630 0.370029 -0.290457 0.263642 0.454506 -0.372748 -0.273982 -0.101649 -0.368569 -0.446704 -0.240942 -0.226532 -0.217558 -0.242379 0.261418 0.216798 0.224145 0.205502 0.232823 0.206654 0.260179 0.270041 0.231696 0.281462 0.229734 0.227305 0.230564 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 Cl Cl O N C C C C C C C C C C C C C C C -0.022576 -0.059665 -0.220589 -0.128554 0.020252 -0.065984 0.370029 0.149019 0.263642 0.454506 -0.112569 -0.273982 -0.101649 -0.098527 -0.215008 0.040520 0.003202 0.009747 -0.011815 0.00000 -1.61573691e+00 1.81975590e-02 -9.42092151e-01 2.27450895e+02 -8.69745675e+00 1.91291924e+02 2.33913818e+01 9.84371408e-01 1.39223859e+02 -8.2463 -3.4058 -0.0021 -0.0010 0.0020 7.8432 18.6552 25.7185 33.2561 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5682 25.6665 33.2508 89.9384 98.3489 142.4815 151.7998 164.3930 176.2824 204.0912 218.4145 286.8095 300.3819 319.7567 342.2901 365.0098 385.6792 405.8861 427.0628 470.2976 484.8677 505.5196 546.6722 556.7486 594.4547 616.1049 660.8498 681.8963 707.2501 719.3677 748.5897 791.0287 807.1313 858.5648 861.0242 866.5791 873.9835 897.4977 916.0420 929.8889 977.9758 985.0418 989.5337 991.1550 1004.4829 1024.8643 1049.2847 1080.7956 1088.0020 1140.1138 1145.8793 1171.8317 1182.3361 1191.1889 1199.6849 1209.3117 1211.3484 1237.5327 1262.9644 1296.2372 1310.7607 1340.5115 1360.4883 1373.4478 1379.5756 1393.7714 1410.1115 1440.6568 1442.5043 1460.8054 1468.0161 1480.1948 1484.0420 1567.3447 1596.1873 1603.8508 1614.4360 2842.0573 2871.9111 2883.6669 2995.2106 3033.8023 3103.7288 3112.4845 3126.0952 3137.5707 3148.3432 3153.4227 3164.1095 3185.0328 6.8293 6.7422 3.9830 4.6808 5.8783 6.8078 5.7017 14.4254 3.7616 4.4898 4.0084 4.5047 2.9887 2.7599 8.4764 4.5770 9.5419 2.8660 3.8328 3.6337 4.0866 5.1695 4.9069 5.0871 5.2192 6.3452 7.0200 5.4134 2.0838 5.5536 1.5832 5.6652 4.8791 1.4004 1.2664 1.5030 3.3358 4.7486 1.4904 5.7226 1.8830 1.4069 3.1693 2.3157 1.3698 2.1929 1.9681 1.6025 1.9127 3.3752 2.0140 1.0586 1.1209 1.1944 1.7211 1.5436 2.3318 2.3094 1.7083 1.5470 1.4936 1.3343 1.8059 7.4179 2.3693 2.4952 3.4767 2.5236 2.1010 1.1468 1.1634 1.3123 1.7042 7.9632 6.1305 8.2897 6.0818 1.0713 1.0695 1.0710 1.0880 1.0865 1.0932 1.0877 1.0860 1.0910 1.0958 1.0928 1.1014 1.0935 0.0014 0.0026 0.0026 0.0223 0.0335 0.0814 0.0774 0.2297 0.0689 0.1102 0.1127 0.2183 0.1589 0.1663 0.5851 0.3593 0.8363 0.2782 0.4119 0.4735 0.5661 0.7784 0.8640 0.9290 1.0867 1.4191 1.8063 1.4830 0.6141 1.6933 0.5227 2.0886 1.8727 0.6082 0.5532 0.6650 1.5013 2.2536 0.7368 2.9154 1.0611 0.8043 1.8284 1.3404 0.8143 1.3571 1.2767 1.1029 1.3340 2.5849 1.5581 0.8565 0.9232 0.9985 1.4594 1.3300 2.0159 2.0838 1.6055 1.5314 1.5119 1.4126 1.9694 8.2444 2.6568 2.8559 4.0730 3.0860 2.5757 1.4418 1.4772 1.6940 2.2113 11.5256 9.2027 12.5636 9.3394 5.0985 5.1972 5.2472 5.7509 5.8920 6.2047 6.2086 6.2527 6.3281 6.3995 6.4025 6.4969 6.5360 0.1510 0.2289 0.0638 0.6746 1.8561 0.1899 1.1861 1.1011 1.4575 1.9895 0.6008 6.6223 0.3999 10.5087 4.2905 5.3371 1.7425 0.1452 3.7396 8.0586 2.8027 4.4801 5.6692 8.8048 2.8236 0.2950 52.1711 2.7368 37.6038 12.5290 51.2293 49.8650 9.8772 30.4942 1.5001 29.1868 24.9538 56.8118 42.9223 79.2348 14.0079 1.3667 0.7027 0.5083 1.3580 16.7658 19.7481 10.8418 3.5454 118.3336 76.8482 0.6602 0.9461 10.7891 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