Gaussian 09 GINC-KIMIK2159 CBGUSER 000156452 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 297.6510999999998 0 1 AuxInfo=1/0/N:10,15,16,17,12,13,18,19,20,21,6,14,22,7,9,11,8,5,1,4,3,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,22.1/rA:40ClO1ONCCC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s5;s4s7;s5;s3s6;s7;s9;s11;s4;s12;s13s16;s14;s14;s18;s19;s1s20s21;s6;s6;s10;s10;s10;s11;s12;s13;s15;s15;s15;s16;s17;s3;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2979.inp" -scrdir="/scratch/" chk=000156452.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000156452 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 4 4 5 5 5 5 6 6 6 7 7 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 8 11 36 8 9 15 6 7 8 10 11 23 24 9 12 13 25 26 27 14 28 16 29 17 30 18 19 31 32 33 17 34 35 20 37 21 38 22 39 22 40 1.721 1.223 1.4289 0.9727 1.402 1.4007 1.4437 1.5284 1.5089 1.5477 1.5285 1.5326 1.0984 1.0988 1.3957 1.3855 1.3845 1.0967 1.0958 1.096 1.5109 1.0966 1.3971 1.0846 1.3964 1.0842 1.3852 1.3851 1.094 1.0939 1.0935 1.4047 1.0867 1.0867 1.395 1.0863 1.3949 1.0859 1.3948 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 9 6 6 6 7 7 8 5 5 5 11 11 23 5 5 9 2 2 4 4 4 7 5 5 5 25 25 26 3 3 3 6 6 14 7 7 16 9 9 17 11 11 18 4 4 4 31 31 32 12 12 17 13 13 16 14 14 20 14 14 21 18 18 22 19 19 22 1 1 20 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 9 15 15 7 8 10 8 10 10 11 23 24 23 24 24 9 12 12 4 5 5 7 13 13 25 26 27 26 27 27 6 14 28 14 28 28 16 29 29 17 30 30 18 19 19 31 32 33 32 33 33 17 34 34 16 35 35 20 37 37 21 38 38 22 39 39 22 40 40 20 21 21 107.5838 111.4261 125.2914 123.2826 111.7982 109.5753 111.5098 102.1436 111.8239 109.5724 113.0701 109.6346 109.4353 108.606 109.4828 106.3907 109.795 129.5841 120.6208 127.7756 125.0486 107.1757 109.4596 128.7051 121.8353 111.4217 111.4866 111.1505 107.5896 107.1035 107.8821 108.7952 108.0003 107.2337 113.9447 110.9565 107.6639 118.3257 121.2819 120.3924 117.7798 122.0265 120.1937 119.3053 119.2988 121.3958 109.3617 109.3262 110.1591 110.0561 108.9687 108.9578 120.7084 119.7235 119.5681 120.7299 119.7388 119.5313 119.3079 121.201 119.491 119.3025 122.1835 118.5064 119.9888 119.1969 120.8142 119.9983 119.2094 120.792 119.9978 119.9954 120.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 9 9 15 15 8 8 15 15 8 8 8 9 9 9 7 7 7 8 8 8 10 10 10 6 6 8 8 10 10 6 6 7 7 10 10 6 6 6 7 7 7 8 8 8 5 5 5 23 23 23 24 24 24 5 5 12 12 5 5 9 9 4 4 7 7 3 3 6 6 28 28 7 7 29 29 9 9 30 30 11 11 19 19 11 11 18 18 12 12 34 34 14 14 37 37 14 14 38 38 18 18 39 39 19 19 40 40 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 8 8 8 8 9 9 9 9 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 14 28 2 5 2 5 7 13 7 13 31 32 33 31 32 33 11 23 24 11 23 24 11 23 24 9 12 9 12 9 12 2 4 2 4 2 4 25 26 27 25 26 27 25 26 27 3 14 28 3 14 28 3 14 28 4 13 4 13 16 29 16 29 17 30 17 30 18 19 18 19 18 19 17 34 17 34 16 35 16 35 20 37 20 37 21 38 21 38 13 35 13 35 22 39 22 39 22 40 22 40 1 21 1 21 1 20 1 20 125.875 -109.9749 5.7999 -179.9825 -0.0005 0.0256 -179.9925 0.008 179.9797 -179.9999 -0.0281 -119.7855 119.6542 -0.0479 60.2234 -60.3368 179.961 61.158 -177.4994 -61.166 -51.3415 70.0011 -173.6656 -172.8287 -51.4861 64.8473 -117.0642 62.9303 0.0112 -179.9943 117.0947 -62.9108 -61.3608 118.6565 179.9763 -0.0063 61.2851 -118.6975 178.101 -61.68 58.7257 -55.8999 64.3191 -175.2752 56.6122 176.8311 -62.7631 -60.1609 179.2885 57.5798 177.9176 57.367 -64.3417 62.1366 -58.4141 179.8773 -0.0122 -179.9863 179.9927 0.0186 179.9943 -0.0283 -0.0117 179.9657 -179.9879 0.0481 -0.0193 -179.9832 149.043 -30.9957 -89.9624 89.999 33.5499 -146.4888 0.0066 179.9752 -179.9711 -0.0024 0.0139 -179.9718 179.9785 -0.0072 179.9745 0.1215 0.014 -179.839 -179.9611 -0.9823 -0.0006 178.9782 -0.0079 179.9778 -179.9766 0.0091 -0.0085 -179.9559 179.847 -0.1003 -0.0182 179.7683 -179.0348 0.7518 -179.9282 -0.0102 0.0183 179.9363 179.9416 0.0236 0.1585 -179.7595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 240 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= 14878 NPrTT= 75206 LenC2= 13005 LenP2D= 41560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.55D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00283 0.00331 0.00423 0.00592 0.00700 0.01114 0.01449 0.01481 0.01618 0.01722 0.02037 0.02068 0.02096 0.02108 0.02153 0.02158 0.02158 0.02160 0.02189 0.02198 0.02213 0.02224 0.02236 0.02257 0.02310 0.03081 0.03646 0.04493 0.04831 0.05179 0.05589 0.05707 0.06329 0.06550 0.07451 0.07858 0.08079 0.08488 0.08902 0.11887 0.12903 0.15216 0.15865 0.15978 0.15997 0.16000 0.16000 0.16002 0.16002 0.16006 0.16012 0.16023 0.16029 0.16065 0.16179 0.16703 0.18225 0.18897 0.20280 0.20902 0.21951 0.22018 0.22568 0.23106 0.23832 0.24548 0.24680 0.24936 0.25021 0.25177 0.26023 0.26645 0.28361 0.30053 0.30783 0.31192 0.31318 0.33331 0.33882 0.33989 0.34088 0.34125 0.34181 0.34343 0.34385 0.34447 0.34516 0.35169 0.35182 0.35198 0.35253 0.35275 0.35313 0.35463 0.35569 0.39248 0.39826 0.42118 0.42442 0.42543 0.42980 0.43151 0.43780 0.45347 0.46068 0.46414 0.46985 0.47384 0.47644 0.47995 0.51337 0.52924 0.87597 RFO step: Lambda=-5.23531562D-08. 1 2 0.00062817 0.00000032 0.00000018 0.00000006 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 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 3.45366 2.38713 2.78751 1.87284 2.65236 2.68987 2.76120 2.94057 2.88375 2.94353 2.94362 2.92277 2.08768 2.09017 2.68572 2.64809 2.65823 2.08633 2.08764 2.08744 2.89353 2.10252 2.68400 2.06925 2.67983 2.06914 2.68071 2.67393 2.08926 2.08967 2.08288 2.67328 2.06957 2.07081 2.66749 2.07371 2.67292 2.06894 2.66289 2.06690 2.65882 2.06744 1.90534 1.93662 2.15883 2.18755 2.03346 1.90559 1.90080 1.78397 1.94427 1.88804 2.01120 1.86473 1.91879 1.90777 1.87601 1.88181 1.90395 2.29202 2.08663 2.18268 2.21449 1.88600 1.91118 2.23599 2.13601 1.94179 1.92004 1.91906 1.88731 1.89459 1.90019 1.85117 1.95219 1.91098 1.95856 1.90503 1.88536 2.07947 2.10551 2.09799 2.04920 2.12581 2.10817 2.08580 2.11774 2.07951 1.93726 1.93891 1.87771 1.89929 1.90512 1.90505 2.10359 2.09068 2.08890 2.11147 2.08267 2.08905 2.10893 2.09272 2.08143 2.10780 2.07995 2.09542 2.07075 2.10959 2.10284 2.07187 2.10954 2.10178 2.07639 2.07931 2.12748 2.94782 -1.19481 0.89447 3.08700 -0.05024 -0.03477 3.11117 0.00581 -3.13114 3.12719 -0.00976 -2.08235 2.08506 0.00092 1.08194 -1.03385 -3.11798 0.91168 3.03465 -1.21105 -1.09680 1.02618 3.06366 3.12824 -1.03196 1.00552 -2.14331 1.03623 -0.06769 3.11185 1.94497 -1.15868 -0.90272 2.23442 -3.06648 0.07065 1.16342 -1.98263 3.13433 -1.05780 1.03481 -0.88233 1.20873 -2.98185 1.06513 -3.12699 -1.03438 -1.58032 2.56636 0.47700 2.60330 0.46679 -1.62256 0.56535 -1.57116 2.62267 0.04235 -3.10357 -3.13200 0.00526 3.09618 -0.06770 -0.00419 3.11512 3.13462 -0.00828 -0.00179 3.13849 2.83123 -0.32827 -1.37383 1.74985 0.72697 -2.43253 -0.00012 3.13567 -3.11952 0.01627 -0.00264 3.14111 3.14025 0.00082 3.12972 0.00372 0.00564 -3.12036 -3.13043 0.00556 -0.00668 3.12930 0.00363 -3.14013 -3.13217 0.00725 -0.00014 3.14099 3.12596 -0.01610 0.00221 -3.14149 -3.13373 0.00576 3.13630 -0.00452 -0.00483 3.13753 -3.13732 0.00350 0.00636 -3.13600 -0.00001 -0.00007 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 0.00000 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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0.00019 -0.00015 0.00009 0.00062 0.00020 0.00038 -0.00004 0.00052 0.00010 -0.00042 -0.00046 -0.00043 -0.00020 -0.00025 -0.00021 -0.00029 -0.00033 -0.00030 0.00083 0.00069 0.00084 0.00106 0.00092 0.00107 0.00113 0.00099 0.00114 0.00010 0.00012 -0.00010 -0.00008 -0.00018 -0.00025 0.00007 0.00000 0.00003 0.00005 0.00000 0.00002 -0.00057 -0.00076 -0.00047 -0.00066 -0.00072 -0.00091 0.00001 -0.00004 0.00009 0.00004 0.00008 0.00003 0.00007 0.00001 -0.00002 -0.00022 0.00016 -0.00003 0.00015 0.00004 -0.00004 -0.00015 -0.00009 -0.00004 -0.00004 0.00001 -0.00017 -0.00008 0.00002 0.00011 -0.00007 0.00000 0.00004 0.00011 0.00009 0.00006 0.00000 -0.00003 0.00003 0.00006 -0.00004 -0.00001 -0.00016 -0.00018 -0.00011 -0.00002 0.00001 -0.00005 -0.00006 -0.00015 -0.00004 0.00031 -0.00001 -0.00025 0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00001 0.00000 0.00001 0.00013 0.00004 -0.00005 -0.00001 -0.00005 0.00000 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00006 0.00005 0.00009 -0.00014 0.00043 -0.00030 0.00003 -0.00001 -0.00009 -0.00011 0.00005 -0.00015 0.00034 -0.00021 0.00000 -0.00006 0.00002 -0.00003 0.00000 0.00014 -0.00005 -0.00010 0.00005 -0.00002 -0.00003 -0.00005 -0.00001 0.00005 0.00003 0.00000 -0.00001 -0.00004 0.00009 0.00010 -0.00006 0.00003 -0.00012 0.00002 -0.00008 0.00006 0.00002 -0.00001 -0.00001 -0.00007 0.00005 0.00002 0.00001 -0.00002 0.00006 0.00003 -0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00001 -0.00004 0.00006 -0.00002 0.00001 -0.00002 0.00001 0.00004 0.00000 -0.00004 0.00006 -0.00001 -0.00004 0.00088 0.00084 0.00082 -0.00031 0.00005 -0.00006 0.00030 -0.00005 -0.00005 -0.00031 -0.00030 -0.00011 -0.00014 -0.00012 0.00017 0.00014 0.00016 -0.00071 -0.00105 -0.00102 -0.00074 -0.00109 -0.00105 -0.00046 -0.00080 -0.00077 0.00015 0.00024 -0.00001 0.00008 -0.00018 -0.00009 0.00069 0.00032 0.00034 -0.00003 0.00049 0.00012 -0.00115 -0.00116 -0.00115 -0.00063 -0.00063 -0.00063 -0.00075 -0.00076 -0.00075 0.00110 0.00104 0.00121 0.00141 0.00136 0.00152 0.00159 0.00153 0.00170 0.00004 0.00004 -0.00004 -0.00004 -0.00008 -0.00014 0.00002 -0.00004 0.00000 0.00002 0.00000 0.00003 -0.00018 -0.00006 -0.00020 -0.00008 -0.00028 -0.00016 0.00004 0.00000 0.00011 0.00006 0.00006 0.00000 0.00004 -0.00002 0.00031 0.00017 0.00019 0.00005 -0.00022 -0.00043 -0.00010 -0.00031 -0.00009 -0.00003 -0.00004 0.00002 -0.00012 -0.00007 0.00002 0.00007 -0.00005 -0.00001 0.00016 0.00020 0.00000 -0.00004 -0.00005 -0.00009 0.00009 0.00012 0.00005 0.00008 3.45350 2.38695 2.78740 1.87282 2.65237 2.68982 2.76114 2.94042 2.88371 2.94384 2.94361 2.92253 2.08771 2.09019 2.68568 2.64811 2.65826 2.08632 2.08764 2.08746 2.89367 2.10256 2.68395 2.06924 2.67979 2.06914 2.68068 2.67391 2.08926 2.08967 2.08289 2.67331 2.06957 2.07080 2.66751 2.07370 2.67292 2.06892 2.66288 2.06691 2.65883 2.06744 1.90528 1.93667 2.15892 2.18741 2.03390 1.90529 1.90083 1.78396 1.94418 1.88793 2.01125 1.86458 1.91913 1.90757 1.87601 1.88175 1.90397 2.29199 2.08663 2.18282 2.21444 1.88591 1.91122 2.23597 2.13598 1.94175 1.92003 1.91911 1.88734 1.89458 1.90018 1.85113 1.95229 1.91108 1.95851 1.90506 1.88524 2.07948 2.10544 2.09805 2.04923 2.12580 2.10816 2.08573 2.11779 2.07953 1.93726 1.93888 1.87777 1.89932 1.90507 1.90501 2.10358 2.09071 2.08888 2.11146 2.08270 2.08902 2.10893 2.09271 2.08144 2.10776 2.08001 2.09540 2.07076 2.10957 2.10285 2.07191 2.10953 2.10174 2.07644 2.07930 2.12744 2.94870 -1.19397 0.89528 3.08669 -0.05019 -0.03483 3.11148 0.00576 -3.13119 3.12688 -0.01006 -2.08246 2.08492 0.00079 1.08211 -1.03370 -3.11782 0.91097 3.03360 -1.21207 -1.09754 1.02509 3.06261 3.12779 -1.03276 1.00475 -2.14316 1.03647 -0.06770 3.11193 1.94479 -1.15877 -0.90203 2.23474 -3.06614 0.07062 1.16391 -1.98250 3.13317 -1.05896 1.03366 -0.88296 1.20809 -2.98247 1.06438 -3.12775 -1.03513 -1.57922 2.56740 0.47821 2.60472 0.46815 -1.62104 0.56694 -1.56963 2.62437 0.04239 -3.10353 -3.13204 0.00522 3.09610 -0.06784 -0.00417 3.11507 3.13462 -0.00826 -0.00179 3.13852 2.83105 -0.32833 -1.37403 1.74977 0.72669 -2.43269 -0.00008 3.13567 -3.11941 0.01634 -0.00258 3.14112 3.14028 0.00080 3.13003 0.00389 0.00583 -3.12031 -3.13065 0.00512 -0.00679 3.12899 0.00355 -3.14016 -3.13221 0.00727 -0.00026 3.14092 3.12597 -0.01603 0.00215 -3.14150 -3.13357 0.00596 3.13630 -0.00456 -0.00488 3.13745 -3.13723 0.00362 0.00641 -3.13592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000010 0.002671 0.000628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.297476e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 8 11 36 8 9 15 6 7 8 10 11 23 24 9 12 13 25 26 27 14 28 16 29 17 30 18 19 31 32 33 17 34 35 20 37 21 38 22 39 22 40 1.8276 1.2632 1.4751 0.9911 1.4036 1.4234 1.4612 1.5561 1.526 1.5576 1.5577 1.5467 1.1048 1.1061 1.4212 1.4013 1.4067 1.104 1.1047 1.1046 1.5312 1.1126 1.4203 1.095 1.4181 1.0949 1.4186 1.415 1.1056 1.1058 1.1022 1.4146 1.0952 1.0958 1.4116 1.0974 1.4145 1.0948 1.4091 1.0938 1.407 1.094 -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 = -0.0001|-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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 11 8 8 9 6 6 6 7 7 8 5 5 5 11 11 23 5 5 9 2 2 4 4 4 7 5 5 5 25 25 26 3 3 3 6 6 14 7 7 16 9 9 17 11 11 18 4 4 4 31 31 32 12 12 17 13 13 16 14 14 20 14 14 21 18 18 22 19 19 22 1 1 20 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 9 15 15 7 8 10 8 10 10 11 23 24 23 24 24 9 12 12 4 5 5 7 13 13 25 26 27 26 27 27 6 14 28 14 28 28 16 29 29 17 30 30 18 19 19 31 32 33 32 33 33 17 34 34 16 35 35 20 37 37 21 38 38 22 39 39 22 40 40 20 21 21 109.1678 110.9603 123.6917 125.3373 116.5088 109.1823 108.9075 102.2141 111.3985 108.1766 115.2333 106.8412 109.9385 109.3073 107.4873 107.8196 109.0884 131.3231 119.5548 125.0585 126.8809 108.0601 109.5024 128.113 122.3841 111.2565 110.0104 109.9543 108.1352 108.5518 108.8726 106.064 111.8524 109.491 112.2173 109.1503 108.0231 119.1446 120.637 120.2061 117.4106 121.8 120.7894 119.5075 121.3374 119.1473 110.9967 111.0912 107.5848 108.8215 109.1553 109.1512 120.5268 119.7874 119.6849 120.9782 119.3281 119.6936 120.833 119.9041 119.2569 120.7681 119.1722 120.059 118.6453 120.8708 120.4839 118.7093 120.8675 120.4231 118.9683 119.136 121.8957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 36 36 36 9 9 15 15 8 8 15 15 8 8 8 9 9 9 7 7 7 8 8 8 10 10 10 6 6 8 8 10 10 6 6 7 7 10 10 6 6 6 7 7 7 8 8 8 5 5 5 23 23 23 24 24 24 5 5 12 12 5 5 9 9 4 4 7 7 3 3 6 6 28 28 7 7 29 29 9 9 30 30 11 11 19 19 11 11 18 18 12 12 34 34 14 14 37 37 14 14 38 38 18 18 39 39 19 19 40 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 11 11 8 8 8 8 9 9 9 9 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 14 28 2 5 2 5 7 13 7 13 31 32 33 31 32 33 11 23 24 11 23 24 11 23 24 9 12 9 12 9 12 2 4 2 4 2 4 25 26 27 25 26 27 25 26 27 3 14 28 3 14 28 3 14 28 4 13 4 13 16 29 16 29 17 30 17 30 18 19 18 19 18 19 17 34 17 34 16 35 16 35 20 37 20 37 21 38 21 38 13 35 13 35 22 39 22 39 22 40 22 40 1 21 1 21 1 20 1 168.8978 -68.4575 51.2491 176.872 -2.8786 -1.9923 178.2571 0.3331 -179.4009 179.1748 -0.5592 -119.3097 119.4649 0.0526 61.9904 -59.235 -178.6473 52.2352 173.8729 -69.3881 -62.8419 58.7958 175.5348 179.2352 -59.1271 57.6119 -122.8026 59.3717 -3.8785 178.2957 111.4385 -66.3872 -51.722 128.0228 -175.6966 4.0482 66.6591 -113.5961 179.5836 -60.6075 59.2903 -50.5539 69.2549 -170.8473 61.0276 -179.1636 -59.2658 -90.5454 147.0416 27.3302 149.1582 26.7452 -92.9661 32.3924 -90.0206 150.268 2.4263 -177.8215 -179.4506 0.3015 177.398 -3.8792 -0.2399 178.483 179.6007 -0.4745 -0.1024 179.8224 162.2175 -18.8086 -78.7148 100.2591 41.6521 -139.374 -0.0069 179.6609 -178.7354 0.9325 -0.1515 179.9726 179.9229 0.0471 179.3195 0.2132 0.3229 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.6510999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74381 1.22406 0.97425 1.01001 1.08640 0.92254 1.78354 1.80322 1.80237 0.22823 0.22693 0.22762 0.68629 0.93349 0.91582 0.53067 0.94516 0.96575 1.13244 0.85922 0.97049 0.83777 1.10230 1.07691 1.23021 0.37009 0.21321 0.40605 1.13227 0.85948 0.93882 0.92309 1.27027 1.11878 1.08132 0.45246 0.37576 0.28675 1.15913 0.83097 0.82067 0.70822 1.09589 0.98818 1.02752 0.30551 0.09171 0.14795 1.17423 0.81376 0.71969 0.56480 0.88343 0.86542 0.88401 0.00103 -0.00676 -0.01239 1.17426 0.81402 0.72673 0.64419 0.85388 0.94377 0.88266 0.07965 0.28833 0.11670 1.17428 0.81373 0.75288 0.37924 0.82595 0.92498 0.87803 0.03852 -0.10017 -0.06923 1.17449 0.81383 0.78510 0.27653 0.77734 0.88826 0.84097 0.15951 0.10176 0.16870 1.17427 0.81381 0.76192 0.30037 0.88147 0.82984 0.91625 0.08852 -0.03153 0.04011 1.17421 0.81421 0.72499 0.71448 0.92969 0.93384 0.86344 0.23644 0.22159 0.15382 1.17434 0.81388 0.73653 0.64332 0.88470 0.80305 0.90088 0.08343 0.03847 0.16948 1.17432 0.81398 0.75172 0.53950 0.82880 0.91596 0.90053 0.19894 0.06000 0.22935 1.17426 0.81404 0.74509 0.51967 0.84548 0.91520 0.90385 0.21592 0.03582 0.20443 1.17433 0.81381 0.75644 0.37161 0.91411 0.93104 0.77725 -0.19425 -0.22030 0.19202 1.17416 0.81437 0.73426 0.70351 0.93912 0.94799 0.83832 0.18988 0.20275 0.11856 1.17436 0.81412 0.75261 0.52108 0.82173 0.92977 0.87639 0.15246 0.15611 0.06372 1.17438 0.81410 0.75353 0.53353 0.82449 0.91553 0.88091 0.19653 0.06850 0.07083 1.17432 0.81400 0.75068 0.54125 0.92684 0.94440 0.77407 0.08412 0.19788 0.24364 1.17434 0.81397 0.75281 0.53289 0.93259 0.94791 0.75872 0.06739 0.17002 0.22904 1.17434 0.81405 0.75202 0.50212 0.93617 0.92136 0.77709 0.05691 0.04213 0.22692 1.17435 0.81403 0.75207 0.50577 0.92620 0.93269 0.77504 -0.02292 0.10926 0.23111 1.17436 0.81398 0.75253 0.61391 0.79800 0.96379 0.84326 -0.06725 0.03964 0.24930 0.51363 0.23806 0.51423 0.24872 0.51338 0.25310 0.51406 0.26276 0.51181 0.24567 0.52563 0.24302 0.52155 0.23814 0.52037 0.22997 0.51429 0.24554 0.51550 0.25725 0.50825 0.22188 0.52029 0.25151 0.51998 0.25157 0.49555 0.14273 0.51907 0.22578 0.51501 0.20221 0.51665 0.23127 0.51676 0.23166 3.1807 0.8834 -1.3974 3.5847 -144.6567 -138.5810 -126.1730 3.7172 -7.5004 5.1611 -8.1865 -2.1107 10.2972 3.7172 -7.5004 5.1611 244.2448 51.1766 -6.2199 26.1076 -21.9785 -29.1463 72.2992 -7.2118 -2.6945 0.0646 -9861.9158 -1857.8443 -952.9379 126.1744 -141.2324 171.4458 37.3789 -37.1094 2.1271 -1687.3017 -1684.6265 -443.3219 14.6888 -23.9262 13.6852 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 0 297.6510999999998 AuxInfo=1/0/N:10,15,16,17,12,13,18,19,20,21,6,14,22,7,9,11,8,5,1,4,3,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,22.1/rA:40ClO1ONCCC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s5;s4s7;s5;s3s6;s7;s9;s11;s4;s12;s13s16;s14;s14;s18;s19;s1s20s21;s6;s6;s10;s10;s10;s11;s12;s13;s15;s15;s15;s16;s17;s3;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.778016 0.000000 6.877119 4.876695 0.000000 9.213935 2.366977 4.508261 0.000000 8.276680 2.526608 3.299031 2.398295 0.000000 6.896436 3.055054 2.414679 3.553458 1.556085 0.000000 9.248136 3.635010 3.236591 2.323083 1.526013 2.621041 0.000000 8.268874 1.263213 4.136643 1.403568 1.557648 2.537812 2.400158 0.000000 9.757509 3.541439 4.055946 1.423416 2.401478 3.602806 1.421220 2.329264 0.000000 9.102094 3.142573 4.568707 3.419933 1.557698 2.533519 2.547489 2.523186 3.446780 0.000000 6.172806 3.594435 1.475088 3.779202 2.620227 1.546666 3.141991 3.111368 3.802793 3.956220 0.000000 9.918575 5.003851 3.346292 3.640466 2.667657 3.383735 1.401309 3.789608 2.438902 3.332627 3.812867 0.000000 10.849494 4.855001 4.834127 2.544901 3.750066 4.875529 2.477924 3.694430 1.406674 4.685368 4.881199 2.866004 0.000000 4.641819 4.214968 2.490350 4.979190 3.888137 2.554935 4.643604 4.152744 5.237995 5.031752 1.531193 5.311401 6.327329 0.000000 9.795859 2.945584 5.694502 1.461163 3.813666 4.863788 3.732688 2.525926 2.562621 4.713972 4.895010 4.970313 3.137933 5.903148 0.000000 10.996676 6.009400 4.232779 4.203194 3.912366 4.703822 2.433013 4.749898 2.794055 4.590324 4.877329 1.420309 2.465232 6.382304 5.292554 0.000000 11.420659 5.944875 4.890118 3.780351 4.324716 5.308190 2.821327 4.708723 2.413803 5.136544 5.324519 2.461629 1.418107 6.822312 4.543555 1.414639 0.000000 4.108470 3.857081 3.786834 5.106493 4.397525 3.287112 5.360022 4.202939 5.719709 5.452879 2.548840 6.273036 6.876763 1.418572 5.767448 7.344049 7.603831 0.000000 4.111718 5.584249 2.851869 6.279755 4.972169 3.501517 5.613431 5.473579 6.361053 5.998395 2.569112 6.008918 7.359668 1.414983 7.258050 7.048828 7.653650 2.443321 0.000000 2.796501 5.029890 4.934932 6.465229 5.747925 4.556696 6.757294 5.536883 7.126767 6.684589 3.855280 7.628226 8.269526 2.461206 7.019604 8.708094 8.990220 1.411577 2.831343 0.000000 2.797083 6.461378 4.256066 7.435474 6.204070 4.716892 6.963772 6.562724 7.656938 7.142204 3.870388 7.413271 8.680274 2.459789 8.298386 8.461018 9.034882 2.829599 1.414451 2.461798 0.000000 1.827599 6.206843 5.096455 7.489749 6.506016 5.123257 7.429361 6.564831 7.961714 7.417980 4.345237 8.099436 9.055437 2.814233 8.171449 9.176660 9.605859 2.425971 2.427394 1.409143 1.406985 0.000000 6.390343 2.757204 3.319196 3.986851 2.153600 1.104755 3.520485 2.715301 4.357823 2.712803 2.177742 4.402211 5.710736 2.580971 5.152363 5.739139 6.279334 2.908212 3.569611 4.039487 4.544289 4.713681 0.000000 7.175048 4.085483 2.414149 4.429022 2.195142 1.106070 2.963310 3.503411 4.203550 2.748677 2.154923 3.281259 5.359163 3.027400 5.814083 4.652612 5.520998 4.003066 3.564657 5.136893 4.802705 5.445713 1.786547 0.000000 10.097646 3.459483 5.368125 3.338116 2.211854 3.509642 2.746565 2.783188 3.334306 1.104039 4.809584 3.510165 4.417262 5.975616 4.488196 4.540327 4.911409 6.329964 7.008487 7.593485 8.174275 8.408692 3.728486 3.774777 0.000000 9.332811 4.163047 4.556428 4.309203 2.196488 2.774549 2.874711 3.493434 4.045855 1.104731 4.229158 3.196943 5.154934 5.293796 5.676344 4.501045 5.319224 5.923748 6.042224 7.108179 7.210409 7.659204 3.079445 2.528436 1.788463 0.000000 8.686883 2.899097 5.085284 3.910513 2.195690 2.762667 3.495289 2.748973 4.264638 1.104628 4.228095 4.380919 5.580230 5.019155 5.052781 5.664456 6.159031 5.212326 6.003005 6.316511 6.990225 7.105896 2.477130 3.075961 1.793079 1.797246 0.000000 6.597104 3.153035 2.123434 3.029481 2.662359 2.181535 2.996650 2.637538 3.226011 4.164577 1.112606 3.895891 4.253254 2.153285 3.966374 4.772942 4.918948 2.705135 3.367498 4.077307 4.548573 4.803897 2.736700 3.029667 4.833574 4.657932 4.474823 0.000000 9.755320 5.478633 3.283452 4.496948 2.974780 3.329535 2.174071 4.362368 3.438352 3.378918 3.906829 1.095002 3.960811 5.286013 5.896273 2.186602 3.452683 6.370784 5.780441 7.651247 7.165820 7.971133 4.323488 2.871654 3.749803 2.902029 4.371008 4.282450 0.000000 11.377635 5.230113 5.688614 2.868480 4.588854 5.728903 3.474821 4.209341 2.191091 5.516917 5.631854 3.960943 1.094939 6.992711 2.917459 3.458869 2.190791 7.393933 8.087618 8.753837 9.353368 9.623744 6.481656 6.318337 5.157348 6.095899 6.328071 4.852414 5.055735 0.000000 10.873160 3.707463 6.539076 2.124851 4.405026 5.649526 4.163386 3.249204 2.910945 5.056050 5.835517 5.288544 3.179447 6.926794 1.105588 5.443487 4.558632 6.829360 8.269701 8.088248 9.346861 9.243521 5.960086 6.524471 4.589563 6.002790 5.451499 4.961166 6.261942 2.761428 0.000000 9.759293 3.692317 5.672443 2.126188 4.425310 5.287954 4.148657 3.251301 2.895224 5.536514 4.995649 5.264073 3.152621 5.948920 1.105805 5.411843 4.526524 5.837727 7.251292 7.051015 8.269285 8.158644 5.668513 6.234107 5.403171 6.429159 5.931155 3.952190 6.232011 2.736948 1.798327 0.000000 9.370755 2.480116 6.082543 2.079183 4.083680 4.979443 4.382206 2.575418 3.426771 4.876436 5.056419 5.718906 4.193895 5.836745 1.102215 6.215865 5.579729 5.447726 7.240090 6.590504 8.146772 7.843701 5.031623 6.011317 4.729055 5.921014 4.972050 4.155762 6.548701 4.019459 1.799143 1.799275 0.000000 11.632128 7.046605 4.770847 5.297288 4.832827 5.479579 3.425424 5.794067 3.889168 5.387099 5.632478 2.182235 3.452028 7.087367 6.376351 1.095170 2.176026 8.157061 7.588835 9.483415 8.997913 9.831900 6.537274 5.247379 5.355583 5.113214 6.472824 5.647230 2.515330 4.357030 6.493567 6.457273 7.309604 0.000000 12.337024 6.949888 5.779531 4.701270 5.418818 6.382799 3.917087 5.734993 3.410396 6.196476 6.310922 3.450905 2.175817 7.781633 5.257939 2.176659 1.095824 8.570719 8.565749 9.941306 9.939116 10.535387 7.364071 6.570132 5.903811 6.350461 7.226175 5.867931 4.352852 2.515376 5.149824 5.115364 6.338684 2.499838 0.000000 6.847754 5.400415 0.991063 4.868274 4.076721 3.283593 3.850336 4.688173 4.415166 5.447964 2.029306 3.932452 5.002930 2.745533 5.891606 4.560465 5.051163 3.969127 2.978716 5.024528 4.280598 5.124964 4.120253 3.394933 6.186104 5.500368 5.967943 2.337440 4.000031 5.746787 6.771249 5.681047 6.312598 5.055180 5.826261 0.000000 4.966918 2.956739 4.152019 4.370431 4.026163 3.264806 5.040558 3.481799 5.199732 5.072893 2.746435 6.136252 6.389237 2.183739 4.881668 7.175326 7.280768 1.097359 3.439603 2.170444 3.926853 3.419915 2.826885 4.192246 5.826646 5.725356 4.793457 2.547750 6.383264 6.810285 5.934784 5.018582 4.449533 8.083953 8.251793 4.376307 0.000000 4.976591 6.136038 2.474871 6.535607 5.069119 3.631759 5.498301 5.820818 6.376758 6.063790 2.767448 5.635714 7.270584 2.170502 7.628232 6.615981 7.360190 3.432891 1.094834 3.926124 2.179606 3.423763 3.946138 3.410433 7.067491 5.936324 6.220406 3.681113 5.281080 8.078815 8.585335 7.609620 7.751560 7.019903 8.229553 2.612853 4.340987 0.000000 2.923790 5.235576 5.912856 6.865014 6.374311 5.328995 7.451567 5.943019 7.694149 7.240817 4.732728 8.433152 8.849754 3.455629 7.238316 9.505187 9.687943 2.184774 3.925066 1.093757 3.449254 2.178472 4.694604 6.001097 8.084928 7.766340 6.764879 4.798549 8.522319 9.242286 8.290207 7.283147 6.662537 10.336697 10.635693 5.992723 2.509212 5.019854 0.000000 2.924645 7.513853 4.893815 8.423129 7.089358 5.569656 7.780243 7.565631 8.546723 7.974870 4.754808 8.087835 9.519537 3.454191 9.326824 9.103053 9.761564 3.923596 2.187569 3.449432 1.094040 2.176115 5.448674 5.490549 9.029588 7.930699 7.847796 5.496334 7.741543 10.227461 10.367439 9.274263 9.213790 9.539992 10.632687 4.867966 5.020815 2.524165 4.346966 0.000000 0.5542093 0.1214574 0.1120430 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= 249 249 249 249 249 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 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= 14878 NPrTT= 75206 LenC2= 12872 LenP2D= 40906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.37D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 249 249 249 249 250 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1360.25268317633 -1360.24124245349 0.011440722838 -1360.55562284400 -0.314380390505 -1360.50995776302 0.045665080978 -1360.68210683415 -0.172149071127 -1360.70015370222 -0.018046868068 -1360.70145685994 -0.001303157720 -1360.70176226157 -0.000305401636 -1360.70178311309 -0.000020851521 -1360.70188064561 -0.000097532522 -1360.70188026984 0.000000375770 -1360.70188115285 -0.000000883010 -1360.70188131777 -0.000000164913 -1360.70188138271 -0.000000064939 -1360.70188138653 -0.000000003822 -1360.70188138675 -0.000000000216 -1360.70188138682 -0.000000000070 -1360.70188139 17 1.356413387367e+03 -6.979288884612e+03 2.368270994568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621354840. IVT= 232470 IEndB= 232470 NGot= 2818572288 MDV= 2206522129 LenX= 2206522129 LenY= 2206451992 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25139664e+00 3.47540452e-01 -5.49762961e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.046767085 0.006139174 0.000126113 -0.013337200 -0.052356903 -0.005934063 0.008828923 0.025715652 -0.005341964 -0.005210904 -0.012821144 -0.002022090 0.006475260 0.003530719 -0.004392851 -0.011238702 -0.004266578 0.001608906 -0.004087170 0.000209441 0.014028303 0.011504829 0.042702021 0.007918553 0.002860861 -0.001522537 0.003643981 0.002498313 -0.005054272 0.006845039 -0.010161958 -0.008034911 0.002282955 -0.000036733 -0.002544346 0.006318643 0.007698105 -0.002407366 -0.013754045 0.028754471 -0.008295926 0.004216448 0.000497654 -0.002213989 -0.000568885 0.005450440 0.012736064 -0.001456895 0.001559443 0.012192595 0.002133565 -0.008994132 -0.007968974 -0.000524455 -0.008483928 0.014961714 0.005099412 -0.008199442 -0.014090715 -0.001653638 -0.003583809 0.012991206 0.001856239 0.030167389 -0.004525598 -0.000297787 -0.001597141 -0.005277862 0.001776260 -0.001366902 0.005235683 0.001964033 0.005430697 0.000401268 -0.000566197 -0.001705091 0.005201008 0.003058137 -0.003733015 -0.005053422 0.000388092 0.001144299 -0.013762733 0.002159321 -0.004206926 0.001582501 0.006005849 0.003792771 -0.002259366 -0.006365398 0.007937438 -0.000767343 -0.003703849 0.000603843 0.001760402 -0.009290686 -0.002613544 -0.004749118 0.001973019 0.000706605 0.005911496 0.001610878 0.003330001 0.004074381 -0.003006465 0.006287829 0.005777057 -0.012992853 0.003234118 -0.005693150 -0.000906394 0.006503680 0.001132578 -0.002077626 -0.005520469 -0.002857518 -0.000642987 -0.004422820 0.004268812 0.000485383 0.052356903 0.010592316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1360.72840814891 -1360.72845288982 -0.000044740913 -1360.72845194674 0.000000943084 -1360.72845312687 -0.000001180131 -1360.72845314556 -0.000000018693 -1360.72845316050 -0.000000014937 -1360.72845316172 -0.000000001222 -1360.72845316177 -0.000000000050 -1360.72845316181 -0.000000000044 -1360.72845316 9 1.354911527060e+03 -6.887789548131e+03 2.323471033669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621354840. IVT= 232470 IEndB= 232470 NGot= 2818572288 MDV= 2206522129 LenX= 2206522129 LenY= 2206451992 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698839 -18.767388 -18.748093 -14.054143 -10.004377 -9.965577 -9.964727 -9.953280 -9.940513 -9.936875 -9.920974 -9.919936 -9.919773 -9.916011 -9.915318 -9.915075 -9.914736 -9.913497 -9.911060 -9.906992 -9.906415 -9.897367 -9.177866 -7.003561 -6.989938 -6.989607 -0.961477 -0.935851 -0.890895 -0.807316 -0.783873 -0.763587 -0.752859 -0.704200 -0.688296 -0.687335 -0.675558 -0.653158 -0.646622 -0.593639 -0.574041 -0.562527 -0.557403 -0.532157 -0.523613 -0.508681 -0.479948 -0.466156 -0.458768 -0.449437 -0.432181 -0.419055 -0.412356 -0.410728 -0.407724 -0.398497 -0.396557 -0.392427 -0.385912 -0.375217 -0.372163 -0.356925 -0.352399 -0.348450 -0.340192 -0.339372 -0.331255 -0.328574 -0.322748 -0.320173 -0.317890 -0.311202 -0.295103 -0.287852 -0.278072 -0.268301 -0.265105 -0.238322 -0.237248 -0.223280 -0.215835 -0.214201 -0.193887 -0.055958 -0.049564 -0.044481 -0.042134 -0.014401 -0.011318 0.036698 0.070005 0.078405 0.081086 0.086221 0.093391 0.095627 0.099848 0.103503 0.117398 0.120940 0.126274 0.129761 0.136424 0.140764 0.146222 0.151086 0.154068 0.159458 0.161981 0.163171 0.167821 0.174845 0.180024 0.188021 0.190933 0.192892 0.202285 0.208372 0.218336 0.223627 0.230039 0.237294 0.244275 0.245519 0.250850 0.254933 0.267130 0.278123 0.280392 0.283413 0.290157 0.297780 0.300399 0.318669 0.324092 0.327294 0.339247 0.340356 0.344768 0.346068 0.352138 0.354740 0.360643 0.363007 0.368753 0.371230 0.381500 0.386472 0.392491 0.393818 0.398959 0.406593 0.409285 0.412462 0.420850 0.423881 0.429095 0.436451 0.444276 0.449803 0.462742 0.466917 0.473790 0.480871 0.496902 0.502126 0.504133 0.511355 0.520652 0.525758 0.531378 0.555730 0.575515 0.590619 0.597580 0.611148 0.613393 0.615857 0.629088 0.632233 0.640432 0.663609 0.681321 0.696305 0.697506 0.701972 0.713924 0.739011 0.741335 0.751699 0.785837 0.788514 0.806176 0.818276 0.837717 0.848052 0.866230 0.876452 0.884933 0.894045 0.905179 0.928464 0.943352 0.951065 0.963288 0.968416 0.975633 0.991794 1.001734 1.018607 1.033085 1.056578 1.058117 1.063073 1.079290 1.091217 1.103482 1.121976 1.141506 1.149303 1.168714 1.177279 1.187609 1.201842 1.208589 1.229947 1.238374 1.272562 1.289915 1.313889 1.347632 1.378724 1.429446 1.465343 1.489137 1.545940 1.736106 1.773393 5.878991 5.909927 5.914371 8.805167 22.284577 22.342374 22.487980 22.516403 22.532794 22.547803 22.566046 22.586389 22.604610 22.624189 22.655219 22.666387 22.676621 22.690991 22.697728 22.739292 22.776461 22.791118 31.534133 41.518396 41.586563 217.705868 137.016904 29.118057 29.117134 22.044338 15.955440 15.956707 15.959026 15.953675 15.957221 15.956757 15.954196 15.954794 15.954911 15.952272 15.954743 15.954441 15.954770 15.956295 15.954679 15.956123 15.955751 15.956086 21.398065 20.479139 20.497466 20.497491 2.380957 2.514750 2.117141 1.868667 1.550810 2.112848 1.607242 1.741156 1.616766 1.660365 1.657565 1.688812 1.688442 1.587279 1.622746 1.471339 1.610416 1.540392 1.486181 1.391842 1.408876 1.277866 1.337143 1.340805 1.234733 1.551853 1.368090 1.374660 1.481415 1.276319 1.284892 1.292467 1.190958 1.577071 1.430506 1.502988 1.162097 1.276910 1.422965 1.327528 1.478743 1.434288 1.415233 1.455284 1.449681 1.500210 1.602239 1.816403 1.827266 1.511878 2.356008 1.546265 1.389876 1.631488 2.231775 1.761316 1.645474 1.751883 1.416082 1.591295 1.471780 1.807399 2.646736 1.502531 1.383796 1.354202 1.449183 1.346152 1.419497 1.566417 1.293761 1.470999 1.290900 1.292746 1.368299 1.292484 1.192959 1.239300 1.333525 1.321775 1.338990 1.482229 1.124288 1.422184 1.344154 1.452421 1.571775 1.671366 1.316438 1.763596 1.113956 1.065565 1.347616 1.434513 1.373579 1.546467 1.396337 1.272281 1.570022 1.389977 1.440815 1.424570 1.910955 1.602654 1.604561 1.690472 1.449356 1.732775 1.885334 1.533518 1.479759 2.130136 1.646955 1.847715 1.834014 1.805852 1.782397 1.754454 1.677513 1.991186 1.749276 1.627743 1.856265 2.076761 1.813322 1.924880 1.782684 2.058476 2.043754 1.977062 1.977930 1.943532 2.073433 1.859289 1.930167 2.323662 2.194172 1.874945 2.074786 2.266982 1.977022 2.371122 2.426420 1.791498 2.502336 2.151399 2.130307 2.268232 2.145024 2.682748 2.268816 3.281763 2.417746 2.596386 2.163448 2.259001 2.444970 2.967710 2.522808 2.486036 2.687416 2.396968 2.652719 2.584125 2.433968 2.629866 2.629327 2.583030 2.861077 2.732979 2.864625 2.824388 2.837904 2.851695 2.840020 2.882390 2.906060 2.924001 2.963674 3.014828 3.021389 2.974345 2.782769 2.982412 3.028167 2.851685 2.970787 2.685123 2.795235 3.166055 2.814207 2.738870 2.740299 2.779638 2.852128 2.638870 2.667362 2.937256 2.697114 2.790219 2.850008 3.153164 2.870948 2.785403 2.798107 3.058981 3.095923 3.030386 2.970262 4.172776 4.958742 5.251608 16.519593 16.515737 16.580764 34.856405 57.408696 57.405496 57.402409 57.408460 57.400936 57.400837 57.408049 57.405530 57.407006 57.394121 57.402350 57.386868 57.397994 57.397697 57.399097 57.397125 57.383499 57.385982 80.072137 105.847449 105.840253 561.911999 1.354911527060D+03 PT9429.700S 2017-08-31T12:31:02.000+02:00 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.010167 -0.198698 -0.438988 -0.175748 0.112754 -0.524190 0.381768 0.013527 0.224966 -0.766694 -0.248070 -0.413094 -0.373753 0.483944 -0.662917 -0.262357 -0.232348 -0.451187 -0.379687 -0.203112 -0.197602 -0.181515 0.248303 0.237057 0.233517 0.223179 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5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 0.97453 1.01051 1.08684 0.92832 1.78307 1.80209 1.80242 0.22885 0.22744 0.22789 0.67275 0.91406 0.91312 0.59089 0.95272 0.98127 1.13251 0.85917 0.97232 0.85588 1.09656 1.06618 1.21663 0.35544 0.26764 0.42105 1.13236 0.85944 0.94522 0.92529 1.33042 0.99087 1.11295 0.52274 0.28068 0.34992 1.15918 0.83098 0.82216 0.71662 1.06221 0.99581 1.03188 0.24208 0.14946 0.17795 1.17432 0.81378 0.71864 0.58942 0.87610 0.85009 0.87099 0.00775 0.03834 0.00287 1.17430 0.81405 0.72590 0.66272 0.84890 0.94012 0.87250 0.09065 0.20794 0.12207 1.17432 0.81382 0.74925 0.41841 0.84160 0.90847 0.86094 0.02215 -0.07372 -0.06404 1.17457 0.81387 0.78643 0.29386 0.78253 0.86536 0.82441 0.12965 0.11278 0.16879 1.17436 0.81387 0.76177 0.34430 0.87741 0.80958 0.90036 0.04695 0.01575 0.03128 1.17426 0.81422 0.72471 0.72321 0.92886 0.92454 0.84869 0.23062 0.21361 0.14477 1.17443 0.81391 0.73474 0.66531 0.90272 0.71372 0.93197 0.05350 0.00019 0.19746 1.17438 0.81401 0.75234 0.56092 0.84143 0.89557 0.87818 0.15944 0.08965 0.23545 1.17432 0.81409 0.74519 0.53957 0.85170 0.89777 0.88564 0.17272 0.07507 0.19959 1.17440 0.81390 0.75355 0.42307 0.90096 0.90313 0.77990 -0.18143 -0.12987 0.15606 1.17421 0.81440 0.73263 0.71120 0.95417 0.90193 0.84734 0.20394 0.17628 0.13243 1.17439 0.81416 0.75217 0.52950 0.83898 0.91046 0.85964 0.12817 0.17496 0.07851 1.17442 0.81414 0.75425 0.54515 0.84710 0.88779 0.86443 0.18374 0.05577 0.09394 1.17438 0.81402 0.75084 0.56776 0.92553 0.91438 0.77469 0.12021 0.12202 0.22804 1.17438 0.81403 0.75047 0.55636 0.90708 0.93214 0.77330 0.03583 0.23228 0.23906 1.17438 0.81408 0.75331 0.52251 0.90841 0.92206 0.78525 -0.02837 0.13920 0.22267 1.17438 0.81409 0.75309 0.51931 0.93298 0.89823 0.78446 0.08399 0.03090 0.21196 1.17452 0.81399 0.75134 0.64738 0.75564 0.93256 0.84018 -0.04477 0.01120 0.22400 0.51002 0.23923 0.50840 0.25653 0.51015 0.25971 0.51007 0.26956 0.50818 0.25222 0.51647 0.27656 0.51539 0.24272 0.51471 0.24232 0.50960 0.25428 0.50977 0.25781 0.50380 0.22484 0.51572 0.25778 0.51578 0.25897 0.48847 0.16768 0.51148 0.22133 0.51148 0.21488 0.51153 0.23302 0.51176 0.23495 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.064631 -0.243367 -0.449891 -0.188328 0.057703 -0.459151 0.348790 0.047755 0.224369 -0.727480 -0.187952 -0.401377 -0.355648 0.406333 -0.648533 -0.260945 -0.220733 -0.391884 -0.414933 -0.213504 -0.203392 -0.106026 0.250750 0.235064 0.230140 0.220363 0.239601 0.206975 0.241891 0.242968 0.236123 0.232425 0.271360 0.226493 0.225250 0.343854 0.267191 0.273636 0.255454 0.253285 0.00000 1.54441585e+00 7.32964876e-01 -6.18608583e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9255 1.8630 -1.5723 4.6209 -145.6012 -135.8269 -127.9162 -5.3924 -6.8169 3.8120 -9.1531 0.6212 8.5319 -5.3924 -6.8169 3.8120 283.0714 75.7662 10.2718 45.0351 38.5544 -16.3174 70.9191 7.7837 -10.5818 3.3084 -10679.5399 -1808.0744 -961.4919 -550.3693 -316.1969 -338.4936 -60.9409 -104.8867 -82.3358 -1763.9426 -1793.8981 -430.7575 7.8866 -24.3386 -149.0034 0 -1360.7284532 5.869E-9 2.109E-5 -6.8050947,0.4618557,6.343239,-4.0091449,-5.0681615,2.8341127 C01 [X(C18H18Cl1N1O2)] 1.5444158 0.7329649 -0.6186086 @ 0.000011014 0.000007595 0.000004189 0.000015626 0.000076293 -0.000005794 0.000018558 -0.000025872 0.000011059 0.000000404 0.000012734 0.000000807 -0.000040191 0.000109485 0.000002013 0.000017323 0.000006125 -0.000033096 0.000011236 -0.000035770 -0.000007140 0.000000216 -0.000143120 -0.000011979 -0.000014187 -0.000004883 0.000001824 0.000010823 -0.000010470 -0.000004839 0.000033778 0.000025812 0.000032294 0.000020679 0.000013610 -0.000003766 0.000010941 0.000017733 0.000002896 -0.000025123 -0.000004393 0.000006184 -0.000006072 0.000018695 0.000000597 -0.000008337 -0.000008804 0.000015766 -0.000004462 -0.000015155 -0.000009906 -0.000000778 0.000005909 0.000018655 -0.000002465 -0.000002147 -0.000011309 -0.000004100 0.000009009 -0.000004769 0.000003308 0.000000804 0.000007118 -0.000001815 -0.000005721 -0.000000605 -0.000001587 -0.000009495 -0.000013012 -0.000020886 -0.000006009 0.000008136 -0.000003007 -0.000005819 -0.000007568 0.000003240 -0.000002110 -0.000005971 -0.000000887 -0.000003584 -0.000000346 -0.000001441 -0.000010841 -0.000001939 -0.000003825 -0.000008839 -0.000003930 -0.000003535 0.000000807 0.000000266 -0.000003950 0.000001241 -0.000002337 -0.000004292 0.000003983 -0.000001285 -0.000000063 0.000000788 -0.000005635 0.000002595 -0.000003669 0.000001270 -0.000000758 0.000001216 0.000002053 -0.000006704 -0.000006478 0.000006945 -0.000000426 0.000004177 -0.000002481 -0.000000691 -0.000004931 0.000011979 -0.000000903 0.000004294 0.000000603 0.000000744 -0.000002195 0.000003056 297.6510999999998 AuxInfo=1/0/N:10,15,16,17,12,13,18,19,20,21,6,14,22,7,9,11,8,5,1,4,3,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,22.1/rA:40ClO1ONCCC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s5;s4s7;s5;s3s6;s7;s9;s11;s4;s12;s13s16;s14;s14;s18;s19;s1s20s21;s6;s6;s10;s10;s10;s11;s12;s13;s15;s15;s15;s16;s17;s3;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000156452 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H18ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.6510999999998 0 1 AuxInfo=1/0/N:10,15,16,17,12,13,18,19,20,21,6,14,22,7,9,11,8,5,1,4,3,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,22.1/rA:40ClO1ONCCC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s5;s4s7;s5;s3s6;s7;s9;s11;s4;s12;s13s16;s14;s14;s18;s19;s1s20s21;s6;s6;s10;s10;s10;s11;s12;s13;s15;s15;s15;s16;s17;s3;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11678.inp" -scrdir="/scratch/" chk=000156452-Freq.chk nprocshared=8 mem=21GB #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 000156452 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000232 0.000058 0.074748 0.027030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.636546e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1848.6785183845 264 612 264 83 83 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 0 297.6510999999998 AuxInfo=1/0/N:10,15,16,17,12,13,18,19,20,21,6,14,22,7,9,11,8,5,1,4,3,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,22.1/rA:40ClO1ONCCC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s5;s4s7;s5;s3s6;s7;s9;s11;s4;s12;s13s16;s14;s14;s18;s19;s1s20s21;s6;s6;s10;s10;s10;s11;s12;s13;s15;s15;s15;s16;s17;s3;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.778016 0.000000 6.877120 4.876696 0.000000 9.213934 2.366977 4.508261 0.000000 8.276680 2.526609 3.299031 2.398295 0.000000 6.896435 3.055054 2.414679 3.553458 1.556084 0.000000 9.248136 3.635010 3.236592 2.323083 1.526013 2.621041 0.000000 8.268874 1.263214 4.136644 1.403567 1.557649 2.537812 2.400157 0.000000 9.757509 3.541439 4.055946 1.423417 2.401478 3.602805 1.421220 2.329263 0.000000 9.102094 3.142574 4.568707 3.419932 1.557697 2.533519 2.547488 2.523186 3.446779 0.000000 6.172805 3.594436 1.475088 3.779202 2.620227 1.546666 3.141991 3.111368 3.802793 3.956220 0.000000 9.918575 5.003852 3.346292 3.640466 2.667657 3.383735 1.401310 3.789608 2.438902 3.332627 3.812867 0.000000 10.849495 4.855002 4.834127 2.544902 3.750066 4.875529 2.477924 3.694430 1.406675 4.685367 4.881199 2.866004 0.000000 4.641819 4.214968 2.490351 4.979189 3.888137 2.554934 4.643604 4.152744 5.237995 5.031751 1.531192 5.311401 6.327329 0.000000 9.795859 2.945583 5.694502 1.461163 3.813667 4.863787 3.732688 2.525926 2.562622 4.713971 4.895010 4.970314 3.137933 5.903147 0.000000 10.996675 6.009399 4.232779 4.203194 3.912366 4.703821 2.433012 4.749897 2.794054 4.590323 4.877329 1.420308 2.465232 6.382304 5.292554 0.000000 11.420660 5.944876 4.890119 3.780351 4.324717 5.308190 2.821327 4.708723 2.413803 5.136544 5.324519 2.461630 1.418107 6.822312 4.543555 1.414639 0.000000 4.108470 3.857081 3.786834 5.106493 4.397525 3.287112 5.360022 4.202939 5.719709 5.452878 2.548840 6.273036 6.876764 1.418572 5.767448 7.344049 7.603831 0.000000 4.111719 5.584250 2.851869 6.279755 4.972169 3.501516 5.613431 5.473579 6.361052 5.998395 2.569112 6.008918 7.359668 1.414983 7.258050 7.048827 7.653650 2.443321 0.000000 2.796500 5.029891 4.934933 6.465229 5.747925 4.556696 6.757295 5.536883 7.126768 6.684590 3.855280 7.628227 8.269527 2.461206 7.019605 8.708094 8.990221 1.411578 2.831343 0.000000 2.797083 6.461378 4.256067 7.435473 6.204070 4.716893 6.963772 6.562725 7.656938 7.142205 3.870388 7.413272 8.680274 2.459789 8.298386 8.461017 9.034883 2.829600 1.414452 2.461798 0.000000 1.827599 6.206844 5.096455 7.489749 6.506016 5.123258 7.429361 6.564831 7.961714 7.417980 4.345237 8.099437 9.055437 2.814233 8.171449 9.176660 9.605860 2.425972 2.427394 1.409143 1.406985 0.000000 6.390343 2.757204 3.319197 3.986850 2.153600 1.104755 3.520485 2.715301 4.357822 2.712803 2.177742 4.402212 5.710736 2.580970 5.152363 5.739138 6.279335 2.908212 3.569610 4.039487 4.544289 4.713681 0.000000 7.175047 4.085483 2.414149 4.429022 2.195141 1.106070 2.963311 3.503411 4.203550 2.748678 2.154922 3.281259 5.359163 3.027399 5.814083 4.652612 5.520999 4.003065 3.564656 5.136893 4.802705 5.445713 1.786547 0.000000 10.097645 3.459483 5.368125 3.338116 2.211854 3.509642 2.746564 2.783188 3.334305 1.104039 4.809584 3.510165 4.417261 5.975616 4.488195 4.540326 4.911410 6.329963 7.008487 7.593485 8.174275 8.408692 3.728486 3.774777 0.000000 9.332810 4.163046 4.556428 4.309203 2.196488 2.774548 2.874711 3.493434 4.045855 1.104731 4.229158 3.196944 5.154934 5.293795 5.676344 4.501045 5.319225 5.923747 6.042223 7.108179 7.210409 7.659204 3.079444 2.528436 1.788463 0.000000 8.686883 2.899097 5.085285 3.910512 2.195691 2.762667 3.495289 2.748974 4.264638 1.104628 4.228096 4.380919 5.580231 5.019155 5.052780 5.664456 6.159031 5.212326 6.003005 6.316512 6.990226 7.105897 2.477130 3.075962 1.793079 1.797245 0.000000 6.597104 3.153035 2.123434 3.029481 2.662359 2.181534 2.996651 2.637538 3.226012 4.164577 1.112605 3.895892 4.253255 2.153285 3.966375 4.772941 4.918949 2.705134 3.367498 4.077307 4.548573 4.803897 2.736699 3.029666 4.833574 4.657931 4.474823 0.000000 9.755320 5.478633 3.283451 4.496947 2.974779 3.329535 2.174071 4.362367 3.438351 3.378917 3.906829 1.095002 3.960811 5.286013 5.896273 2.186601 3.452684 6.370783 5.780441 7.651247 7.165820 7.971133 4.323488 2.871654 3.749802 2.902029 4.371008 4.282450 0.000000 11.377635 5.230114 5.688614 2.868481 4.588854 5.728903 3.474821 4.209340 2.191092 5.516916 5.631854 3.960943 1.094939 6.992711 2.917460 3.458868 2.190790 7.393933 8.087618 8.753837 9.353369 9.623745 6.481656 6.318337 5.157348 6.095899 6.328071 4.852415 5.055734 0.000000 10.873160 3.707463 6.539076 2.124851 4.405027 5.649526 4.163386 3.249204 2.910945 5.056050 5.835517 5.288544 3.179447 6.926793 1.105588 5.443486 4.558631 6.829360 8.269701 8.088248 9.346861 9.243521 5.960086 6.524471 4.589562 6.002790 5.451499 4.961166 6.261942 2.761428 0.000000 9.759293 3.692317 5.672444 2.126189 4.425310 5.287954 4.148657 3.251300 2.895225 5.536514 4.995650 5.264073 3.152622 5.948920 1.105805 5.411843 4.526524 5.837726 7.251292 7.051016 8.269285 8.158645 5.668512 6.234107 5.403171 6.429159 5.931155 3.952191 6.232011 2.736948 1.798326 0.000000 9.370755 2.480116 6.082543 2.079183 4.083680 4.979443 4.382205 2.575418 3.426771 4.876436 5.056419 5.718906 4.193896 5.836744 1.102214 6.215864 5.579729 5.447726 7.240089 6.590505 8.146772 7.843701 5.031622 6.011317 4.729055 5.921014 4.972050 4.155762 6.548700 4.019460 1.799143 1.799275 0.000000 11.632128 7.046605 4.770846 5.297288 4.832827 5.479579 3.425424 5.794067 3.889168 5.387099 5.632478 2.182234 3.452028 7.087367 6.376351 1.095170 2.176026 8.157060 7.588835 9.483415 8.997913 9.831900 6.537273 5.247379 5.355583 5.113214 6.472824 5.647230 2.515330 4.357030 6.493566 6.457273 7.309603 0.000000 12.337024 6.949888 5.779531 4.701271 5.418818 6.382799 3.917087 5.734993 3.410396 6.196475 6.310922 3.450905 2.175817 7.781633 5.257940 2.176660 1.095823 8.570718 8.565748 9.941306 9.939116 10.535387 7.364070 6.570132 5.903810 6.350461 7.226175 5.867931 4.352852 2.515376 5.149824 5.115364 6.338684 2.499838 0.000000 6.847753 5.400415 0.991063 4.868273 4.076721 3.283593 3.850337 4.688172 4.415166 5.447964 2.029305 3.932452 5.002930 2.745533 5.891606 4.560464 5.051163 3.969126 2.978715 5.024528 4.280598 5.124964 4.120252 3.394933 6.186104 5.500368 5.967944 2.337440 4.000031 5.746787 6.771249 5.681047 6.312598 5.055180 5.826261 0.000000 4.966918 2.956739 4.152020 4.370430 4.026164 3.264807 5.040558 3.481800 5.199732 5.072893 2.746435 6.136253 6.389238 2.183739 4.881667 7.175326 7.280769 1.097359 3.439604 2.170445 3.926854 3.419916 2.826885 4.192246 5.826646 5.725356 4.793457 2.547750 6.383264 6.810285 5.934784 5.018582 4.449532 8.083953 8.251793 4.376307 0.000000 4.976591 6.136038 2.474871 6.535606 5.069119 3.631759 5.498302 5.820818 6.376758 6.063790 2.767448 5.635714 7.270585 2.170502 7.628232 6.615981 7.360191 3.432891 1.094833 3.926124 2.179605 3.423762 3.946138 3.410433 7.067491 5.936324 6.220407 3.681113 5.281080 8.078815 8.585335 7.609620 7.751559 7.019903 8.229553 2.612853 4.340987 0.000000 2.923790 5.235577 5.912857 6.865013 6.374311 5.328995 7.451567 5.943020 7.694150 7.240818 4.732728 8.433152 8.849755 3.455628 7.238316 9.505187 9.687944 2.184775 3.925066 1.093757 3.449254 2.178472 4.694604 6.001097 8.084928 7.766339 6.764880 4.798548 8.522319 9.242286 8.290207 7.283148 6.662537 10.336697 10.635693 5.992722 2.509212 5.019853 0.000000 2.924645 7.513854 4.893816 8.423129 7.089359 5.569657 7.780244 7.565632 8.546724 7.974871 4.754808 8.087836 9.519538 3.454192 9.326824 9.103053 9.761565 3.923597 2.187570 3.449432 1.094040 2.176115 5.448675 5.490549 9.029589 7.930700 7.847797 5.496334 7.741543 10.227461 10.367440 9.274264 9.213790 9.539992 10.632687 4.867966 5.020816 2.524165 4.346966 0.000000 C18H18ClNO2 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 0 297.6510999999998 AuxInfo=1/0/N:10,15,16,17,12,13,18,19,20,21,6,14,22,7,9,11,8,5,1,4,3,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,22.1/rA:40ClO1ONCCC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s5;s4s7;s5;s3s6;s7;s9;s11;s4;s12;s13s16;s14;s14;s18;s19;s1s20s21;s6;s6;s10;s10;s10;s11;s12;s13;s15;s15;s15;s16;s17;s3;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5542093 0.1214574 0.1120430 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75206 LenC2= 12872 LenP2D= 40906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.37D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 248 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1360.31956906534 -1360.25542503626 0.064144029082 -1360.57273692884 -0.317311892580 -1360.56162753222 0.011109396623 -1360.69506648045 -0.133438948235 -1360.72692170079 -0.031855220344 -1360.72798010593 -0.001058405137 -1360.72835795424 -0.000377848307 -1360.72839122428 -0.000033270041 -1360.72837574496 0.000015479322 -1360.72837520209 0.000000542864 -1360.72837638291 -0.000001180819 -1360.72837659420 -0.000000211292 -1360.72837665041 -0.000000056201 -1360.72837665649 -0.000000006088 -1360.72837665700 -0.000000000502 -1360.72837665705 -0.000000000053 -1360.72837665701 0.000000000036 -1360.72837666 18 1.354911765502e+03 -6.887789709826e+03 2.323471049282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354220. IVT= 231850 IEndB= 231850 NGot= 2818572288 MDV= 2206522749 LenX= 2206522749 LenY= 2206452612 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= 34980 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= 2818571620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134267. 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= 34980 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= 1.50D-14 1.00D-09 XBig12= 4.45D+02 7.62D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.04D+02 1.36D+00. 120 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 5.78D-01 1.15D-01. 120 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 6.28D-04 3.24D-03. 89 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 9.88D-08 2.35D-05. 10 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.32D-11 3.00D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 3.04D-15 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 582 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.536 27.084 210.083 26.179 -6.753 149.647 452.320 71.097 442.055 72.120 -21.012 265.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3128.900S 2017-08-31T12:37:36.000+02:00 -100.69886 -18.76737 -18.74809 -14.05414 -10.00438 -9.96558 -9.96473 -9.95328 -9.94051 -9.93688 -9.92097 -9.91993 -9.91977 -9.91600 -9.91532 -9.91507 -9.91473 -9.91350 -9.91105 -9.90699 -9.90642 -9.89737 -9.17788 -7.00358 -6.98995 -6.98962 -0.96147 -0.93584 -0.89089 -0.80731 -0.78387 -0.76359 -0.75286 -0.70420 -0.68830 -0.68734 -0.67556 -0.65316 -0.64662 -0.59364 -0.57404 -0.56252 -0.55740 -0.53216 -0.52361 -0.50868 -0.47994 -0.46615 -0.45877 -0.44944 -0.43218 -0.41905 -0.41236 -0.41073 -0.40772 -0.39850 -0.39656 -0.39243 -0.38591 -0.37522 -0.37216 -0.35693 -0.35240 -0.34845 -0.34019 -0.33937 -0.33125 -0.32857 -0.32275 -0.32017 -0.31789 -0.31120 -0.29510 -0.28785 -0.27807 -0.26830 -0.26510 -0.23832 -0.23725 -0.22328 -0.21583 -0.21420 -0.19389 -0.05596 -0.04956 -0.04448 -0.04213 -0.01440 -0.01132 0.03671 0.06998 0.07841 0.08109 0.08622 0.09339 0.09563 0.09985 0.10351 0.11740 0.12094 0.12627 0.12977 0.13642 0.14078 0.14622 0.15107 0.15407 0.15946 0.16196 0.16318 0.16782 0.17485 0.18003 0.18803 0.19093 0.19289 0.20229 0.20838 0.21833 0.22364 0.23002 0.23729 0.24428 0.24553 0.25086 0.25494 0.26711 0.27812 0.28039 0.28345 0.29017 0.29781 0.30041 0.31868 0.32410 0.32731 0.33925 0.34036 0.34479 0.34607 0.35217 0.35475 0.36064 0.36303 0.36878 0.37123 0.38152 0.38647 0.39250 0.39384 0.39896 0.40661 0.40932 0.41247 0.42086 0.42388 0.42909 0.43644 0.44427 0.44983 0.46274 0.46691 0.47379 0.48091 0.49688 0.50212 0.50412 0.51133 0.52064 0.52575 0.53136 0.55575 0.57556 0.59063 0.59756 0.61114 0.61337 0.61586 0.62908 0.63221 0.64040 0.66362 0.68133 0.69628 0.69748 0.70195 0.71392 0.73899 0.74136 0.75165 0.78585 0.78847 0.80614 0.81824 0.83769 0.84806 0.86622 0.87645 0.88495 0.89404 0.90518 0.92846 0.94335 0.95107 0.96328 0.96839 0.97565 0.99180 1.00169 1.01857 1.03309 1.05660 1.05811 1.06308 1.07929 1.09123 1.10348 1.12198 1.14150 1.14928 1.16869 1.17729 1.18761 1.20182 1.20857 1.22995 1.23835 1.27254 1.28989 1.31389 1.34764 1.37875 1.42944 1.46534 1.48913 1.54592 1.73612 1.77343 5.87896 5.90993 5.91437 8.80514 22.28458 22.34238 22.48798 22.51641 22.53280 22.54781 22.56605 22.58639 22.60461 22.62419 22.65522 22.66639 22.67663 22.69099 22.69773 22.73929 22.77646 22.79112 31.53414 41.51842 41.58657 217.70585 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.064667 -0.243326 -0.449976 -0.188083 0.057450 -0.459232 0.349088 0.047647 0.224261 -0.727439 -0.187662 -0.401455 -0.355772 0.406216 -0.648602 -0.260991 -0.220639 -0.391908 -0.414749 -0.213507 -0.203398 -0.105998 0.250761 0.235063 0.230164 0.220356 0.239593 0.206953 0.241868 0.243011 0.236132 0.232440 0.271384 0.226498 0.225200 0.343843 0.267193 0.273570 0.255434 0.253282 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O N C C C C C C C C C C C C C C C C C C -0.064667 -0.243326 -0.106134 -0.188083 0.057450 0.026592 0.349088 0.047647 0.224261 -0.037326 0.019290 -0.159587 -0.112760 0.406216 0.091353 -0.034494 0.004561 -0.124715 -0.141179 0.041927 0.049885 -0.105998 0.00000 -1.59468319e+00 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