Gaussian 09 GINC-KIMIK2026 CBGUSER 000062039 EM64L-G09RevD.01 3-Jun-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 311.0753999999998 0 1 AuxInfo=1/0/N:13,11,12,9,20,18,7,19,10,15,8,6,21,17,16,14,2,1,5,4,3/E:(2,3)/CRV:5.3,6.3,8.3,13.3,14.3,15.3,16.3,19.1/rA:43ClClOOO1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s3s6;s8;s8;s9;s3s5;s4s14;s4;s1s16;s16;s17;s18;s2s19s20;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13551.inp" -scrdir="/scratch/" chk=000062039.chk nprocshared=4 mem=7GB #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 000062039 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R43 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 18 18 19 19 20 20 17 21 10 14 15 16 14 7 9 10 22 8 23 24 11 12 25 13 26 27 28 29 30 31 32 33 34 35 36 37 38 15 39 40 17 18 19 20 41 21 42 21 43 1.7252 1.721 1.4211 1.3698 1.4137 1.374 1.2235 1.5445 1.545 1.5385 1.097 1.5419 1.0968 1.099 1.5318 1.5292 1.0973 1.5224 1.0844 1.0997 1.0974 1.0954 1.1 1.0879 1.0899 1.0949 1.0956 1.0944 1.0951 1.0954 1.0901 1.506 1.0963 1.0944 1.3893 1.3897 1.3948 1.3949 1.0863 1.3948 1.088 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|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 10 15 7 7 7 9 9 10 6 6 6 8 8 23 7 7 7 11 11 12 6 6 6 13 13 26 3 3 3 6 6 28 8 8 8 30 30 31 8 8 8 33 33 34 9 9 9 36 36 37 3 3 5 4 4 4 14 14 39 4 4 17 1 1 16 16 16 20 17 17 21 18 18 21 2 2 19 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 14 16 9 10 22 10 22 22 8 23 24 23 24 24 11 12 25 12 25 25 13 26 27 26 27 27 6 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 5 15 15 14 39 40 39 40 40 17 18 18 16 19 19 20 41 41 21 42 42 21 43 43 19 20 20 115.8758 117.0883 114.2781 108.6274 108.5714 112.4388 106.0791 106.4699 116.1028 110.303 108.2017 109.3985 106.9673 105.2559 109.6446 112.4416 107.5939 109.6481 108.734 108.6889 115.1566 113.1968 107.3371 112.1451 106.0985 101.5787 110.2611 110.8737 107.4601 111.4103 110.7849 105.8995 106.7499 114.2049 114.6127 104.0908 102.6829 112.9749 110.7467 110.2119 112.4258 107.6915 108.2345 107.3522 109.777 110.4231 114.2758 106.9085 108.0223 107.1348 125.6734 109.3603 124.9663 108.8444 111.3656 109.1779 108.2978 108.771 110.3305 120.8612 118.3693 120.7695 121.3348 119.0427 119.6225 119.6114 120.6808 119.7078 119.9961 120.0794 119.9245 119.9941 119.195 120.8109 120.0266 119.967 120.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 10 10 16 16 16 15 15 9 9 9 10 10 10 22 22 22 7 7 7 10 10 10 22 22 22 7 7 7 9 9 9 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 12 12 12 25 25 25 7 7 7 11 11 11 25 25 25 6 6 6 26 26 26 27 27 27 3 3 3 5 5 5 4 4 18 18 4 4 17 17 1 1 16 16 16 16 41 41 17 17 42 42 18 18 43 43 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 14 14 15 15 15 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 28 29 5 15 14 39 40 17 18 8 23 24 8 23 24 8 23 24 13 26 27 13 26 27 13 26 27 3 28 29 3 28 29 3 28 29 11 12 25 11 12 25 11 12 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 4 39 40 4 39 40 1 19 1 19 20 41 20 41 21 42 21 42 21 43 21 43 2 20 2 20 2 19 2 19 89.996 -33.8678 -149.164 0.0063 -179.9663 150.6592 31.3362 -90.7408 89.9647 -90.0054 -62.2058 62.938 177.5828 171.359 -63.4972 51.1476 55.9632 -178.893 -64.2482 -60.4721 70.3974 -178.3465 63.9562 -165.1743 -53.9183 179.9489 -49.1816 62.0744 -173.4086 -49.8558 67.7618 59.1006 -177.3466 -59.729 -56.6569 66.8959 -175.4865 64.3625 -57.8938 -177.5415 -61.2412 176.5025 56.8548 -174.7631 62.9806 -56.667 153.0016 38.5425 -94.0396 -83.092 162.449 29.8669 35.6168 -78.8423 148.5756 -54.3772 -173.4387 66.8417 -176.6315 64.307 -55.4126 64.6319 -54.4296 -174.1492 170.3748 -71.9995 48.8518 39.0021 156.6278 -82.5209 -71.0575 46.5681 167.4195 178.9038 -59.8774 60.0485 -1.0691 120.1498 -119.9244 0.0591 -179.9635 -179.9715 0.0059 179.9705 -0.0592 0.0003 179.9706 179.9724 -0.0056 -0.0055 -179.9835 -0.0068 179.9915 -179.9775 0.0208 -179.9375 -0.001 0.0405 179.977 179.9437 0.0072 -0.0546 -179.9911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 258 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 43 43 43 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= 15931 NPrTT= 78320 LenC2= 12383 LenP2D= 37815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.07D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00185 0.00228 0.00306 0.00393 0.00409 0.00488 0.00909 0.00973 0.01350 0.01510 0.02109 0.02158 0.02164 0.02171 0.02182 0.02193 0.02230 0.02277 0.02524 0.02642 0.03118 0.03381 0.03548 0.03797 0.04448 0.04635 0.04750 0.04896 0.04922 0.05095 0.05162 0.05241 0.05391 0.05442 0.05488 0.05573 0.05607 0.05627 0.05854 0.06799 0.07667 0.08914 0.09511 0.11638 0.11763 0.12617 0.13137 0.13976 0.14935 0.15529 0.15815 0.15903 0.15987 0.15996 0.16006 0.16024 0.16039 0.16062 0.16131 0.16170 0.16185 0.16943 0.18165 0.18884 0.20106 0.21841 0.22231 0.22610 0.22727 0.24245 0.24437 0.24673 0.24990 0.25236 0.25566 0.26052 0.26779 0.27141 0.28349 0.28766 0.29106 0.29362 0.29664 0.29911 0.30240 0.31397 0.32541 0.33174 0.33773 0.33846 0.33921 0.33946 0.34023 0.34053 0.34155 0.34172 0.34214 0.34228 0.34244 0.34258 0.34331 0.34607 0.34823 0.35014 0.35041 0.35122 0.35214 0.35294 0.35978 0.36685 0.39317 0.42529 0.43178 0.44194 0.44637 0.46373 0.46917 0.49268 0.49930 0.51884 0.60452 0.93635 RFO step: Lambda=-4.63145210D-08. 1 2 0.00127403 0.00000069 0.00000038 0.00000001 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 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 3.43968 3.44214 2.83526 2.62909 2.76381 2.66713 2.35947 2.94461 2.94029 2.91679 2.09612 2.95318 2.09694 2.09924 2.92795 2.92484 2.10042 2.92097 2.09007 2.09328 2.08724 2.08278 2.09096 2.09074 2.08642 2.09052 2.08974 2.09039 2.08868 2.08921 2.08638 2.89901 2.09048 2.08354 2.67767 2.67235 2.66159 2.66634 2.06531 2.66169 2.06465 2.66207 2.06568 2.04141 2.03690 2.02917 1.87306 1.87635 1.94503 1.87464 1.85728 2.06799 1.91449 1.86117 1.89512 1.86348 1.84886 1.99603 1.96613 1.83140 1.94041 1.85103 1.86667 2.02158 1.89829 1.88105 1.90766 1.89687 1.85081 1.94056 1.88723 1.80905 1.93654 1.96153 1.92387 1.92391 1.94033 1.95922 1.87892 1.87457 1.88376 1.94607 1.92948 1.94689 1.88238 1.88243 1.87363 1.92533 1.95176 1.95239 1.86897 1.87646 1.88529 2.18034 1.89115 2.21169 1.95662 1.95770 1.84701 1.91002 1.90262 1.88702 2.12832 2.07747 2.07377 2.09189 2.06876 2.12241 2.10718 2.05405 2.12179 2.05867 2.10789 2.11657 2.07277 2.10557 2.10482 2.06821 2.08343 2.13155 1.59666 -0.53335 -2.57534 0.04508 -3.10057 1.40766 -0.74948 -2.80338 1.37109 -1.86316 -1.13062 1.05805 3.05265 2.96198 -1.13254 0.86206 0.97011 -3.12441 -1.12981 -0.99588 1.15998 -3.12398 1.15779 -2.96953 -0.97031 -3.09753 -0.94167 1.05755 -3.03316 -0.93204 1.23097 1.00993 3.11105 -1.00912 -1.02853 1.07259 -3.04758 1.44668 -0.79120 -2.81567 -0.75135 -2.98924 1.26948 -2.73777 1.30753 -0.71694 3.00543 0.92328 -1.18881 -1.02690 -3.10906 1.06204 0.99603 -1.08612 3.08498 -0.87861 -2.97252 1.22724 3.13791 1.04399 -1.03943 1.12463 -0.96928 -3.05271 -3.13297 -1.05498 1.06240 0.99925 3.07724 -1.08856 -1.01331 1.06468 -3.10113 3.13443 -0.96510 1.09542 -0.01132 2.17234 -2.05032 -0.06851 3.05554 -3.11764 0.00641 -3.05241 0.10838 -0.00055 -3.12294 3.11872 -0.01153 -0.00555 -3.13580 -0.00586 -3.13945 3.11578 -0.01781 -3.13977 -0.00117 -0.00958 3.12903 -3.13781 0.00680 -0.00421 3.14039 -0.00003 -0.00003 -0.00004 -0.00002 -0.00006 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00006 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 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0.00009 0.00011 0.00025 0.00023 0.00017 0.00023 0.00021 0.00015 0.00026 0.00024 0.00018 -0.00026 -0.00012 -0.00017 -0.00029 -0.00015 -0.00020 -0.00023 -0.00009 -0.00014 -0.00057 -0.00063 -0.00063 -0.00065 -0.00071 -0.00071 -0.00066 -0.00072 -0.00072 -0.00046 -0.00043 -0.00047 -0.00046 -0.00043 -0.00047 -0.00042 -0.00040 -0.00044 -0.00008 -0.00014 -0.00009 0.00007 0.00001 0.00007 0.00007 0.00002 0.00007 -0.00047 -0.00053 -0.00056 -0.00043 -0.00049 -0.00052 0.00000 0.00006 -0.00006 0.00000 -0.00003 0.00002 0.00002 0.00007 0.00005 0.00014 -0.00001 0.00008 -0.00003 0.00000 -0.00008 -0.00005 0.00001 0.00000 -0.00008 -0.00009 0.00001 0.00002 -0.00002 -0.00001 -0.00008 -0.00007 0.00002 0.00000 -0.00005 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00005 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00005 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00007 0.00004 -0.00001 0.00009 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00006 -0.00002 -0.00002 0.00011 -0.00004 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00003 -0.00001 -0.00004 0.00000 0.00014 -0.00007 0.00006 -0.00019 0.00001 0.00006 0.00005 -0.00010 0.00008 -0.00009 0.00005 0.00001 0.00003 -0.00004 0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00010 -0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00002 -0.00007 -0.00001 0.00001 0.00005 -0.00002 0.00007 -0.00001 -0.00006 0.00004 -0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00008 -0.00005 -0.00002 0.00000 -0.00017 0.00016 0.00001 -0.00008 0.00011 -0.00003 -0.00002 -0.00001 0.00002 0.00004 -0.00001 -0.00003 0.00004 0.00001 -0.00005 0.00003 0.00001 -0.00004 -0.00048 -0.00047 -0.00044 0.00013 0.00012 0.00046 0.00052 0.00048 0.00092 0.00092 -0.00009 -0.00009 -0.00006 -0.00016 -0.00016 -0.00013 -0.00016 -0.00016 -0.00013 0.00034 0.00018 0.00018 0.00047 0.00031 0.00031 0.00042 0.00026 0.00027 0.00046 0.00042 0.00040 0.00041 0.00037 0.00034 0.00045 0.00041 0.00039 0.00005 0.00025 0.00018 0.00004 0.00024 0.00017 0.00006 0.00026 0.00019 -0.00068 -0.00071 -0.00076 -0.00082 -0.00085 -0.00090 -0.00084 -0.00087 -0.00092 -0.00028 -0.00028 -0.00029 -0.00026 -0.00026 -0.00027 -0.00020 -0.00021 -0.00021 0.00043 0.00039 0.00040 0.00060 0.00055 0.00056 0.00061 0.00056 0.00057 -0.00045 -0.00048 -0.00052 -0.00046 -0.00050 -0.00054 -0.00011 0.00002 -0.00012 0.00001 0.00002 0.00001 0.00001 0.00000 0.00012 0.00017 0.00000 0.00004 -0.00004 0.00002 -0.00003 0.00002 -0.00002 -0.00003 -0.00006 -0.00007 0.00004 0.00005 -0.00002 -0.00001 3.43959 3.44207 2.83529 2.62909 2.76376 2.66709 2.35949 2.94460 2.94028 2.91679 2.09613 2.95315 2.09695 2.09925 2.92800 2.92483 2.10044 2.92098 2.09010 2.09329 2.08725 2.08280 2.09097 2.09074 2.08647 2.09052 2.08975 2.09041 2.08869 2.08922 2.08637 2.89908 2.09053 2.08353 2.67776 2.67235 2.66158 2.66634 2.06531 2.66172 2.06467 2.66208 2.06569 2.04135 2.03687 2.02915 1.87317 1.87631 1.94503 1.87462 1.85726 2.06799 1.91451 1.86120 1.89511 1.86344 1.84886 1.99617 1.96607 1.83147 1.94022 1.85104 1.86673 2.02163 1.89820 1.88113 1.90757 1.89691 1.85082 1.94059 1.88719 1.80908 1.93654 1.96153 1.92385 1.92388 1.94043 1.95920 1.87891 1.87453 1.88375 1.94611 1.92946 1.94682 1.88237 1.88245 1.87368 1.92531 1.95184 1.95238 1.86891 1.87651 1.88527 2.18031 1.89116 2.21171 1.95662 1.95771 1.84708 1.90997 1.90261 1.88702 2.12815 2.07763 2.07377 2.09180 2.06887 2.12239 2.10716 2.05405 2.12181 2.05870 2.10788 2.11654 2.07281 2.10558 2.10476 2.06824 2.08344 2.13151 1.59618 -0.53382 -2.57578 0.04522 -3.10045 1.40812 -0.74896 -2.80290 1.37201 -1.86223 -1.13071 1.05796 3.05259 2.96182 -1.13270 0.86193 0.96995 -3.12457 -1.12994 -0.99555 1.16016 -3.12380 1.15826 -2.96922 -0.97000 -3.09711 -0.94141 1.05782 -3.03271 -0.93162 1.23137 1.01033 3.11142 -1.00878 -1.02808 1.07301 -3.04719 1.44674 -0.79095 -2.81549 -0.75131 -2.98899 1.26965 -2.73771 1.30779 -0.71675 3.00475 0.92257 -1.18957 -1.02772 -3.10991 1.06115 0.99519 -1.08699 3.08406 -0.87889 -2.97280 1.22695 3.13765 1.04373 -1.03970 1.12443 -0.96949 -3.05292 -3.13254 -1.05459 1.06280 0.99985 3.07779 -1.08800 -1.01271 1.06524 -3.10055 3.13398 -0.96559 1.09490 -0.01178 2.17183 -2.05087 -0.06862 3.05556 -3.11776 0.00642 -3.05239 0.10839 -0.00054 -3.12294 3.11884 -0.01136 -0.00555 -3.13576 -0.00590 -3.13943 3.11575 -0.01779 -3.13979 -0.00119 -0.00964 3.12895 -3.13777 0.00685 -0.00423 3.14038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.004957 0.001274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.890823e-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 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 18 18 19 19 20 20 17 21 10 14 15 16 14 7 9 10 22 8 23 24 11 12 25 13 26 27 28 29 30 31 32 33 34 35 36 37 38 15 39 40 17 18 19 20 41 21 42 21 43 1.8202 1.8215 1.5004 1.3913 1.4625 1.4114 1.2486 1.5582 1.5559 1.5435 1.1092 1.5628 1.1097 1.1109 1.5494 1.5478 1.1115 1.5457 1.106 1.1077 1.1045 1.1022 1.1065 1.1064 1.1041 1.1063 1.1058 1.1062 1.1053 1.1056 1.1041 1.5341 1.1062 1.1026 1.417 1.4141 1.4085 1.411 1.0929 1.4085 1.0926 1.4087 1.0931 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 10 15 7 7 7 9 9 10 6 6 6 8 8 23 7 7 7 11 11 12 6 6 6 13 13 26 3 3 3 6 6 28 8 8 8 30 30 31 8 8 8 33 33 34 9 9 9 36 36 37 3 3 5 4 4 4 14 14 39 4 4 17 1 1 16 16 16 20 17 17 21 18 18 21 2 2 19 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 14 16 9 10 22 10 22 22 8 23 24 23 24 24 11 12 25 12 25 25 13 26 27 26 27 27 6 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 5 15 15 14 39 40 39 40 40 17 18 18 16 19 19 20 41 41 21 42 42 21 43 43 19 20 20 116.964 116.7055 116.2628 107.3187 107.5072 111.4422 107.4089 106.4145 118.4872 109.6921 106.6372 108.5824 106.7697 105.9319 114.3638 112.6512 104.9317 111.1774 106.0564 106.9521 115.8281 108.7643 107.7762 109.3006 108.6825 106.0438 111.1859 108.1306 103.6508 110.9554 112.3871 110.2296 110.2321 111.1725 112.2553 107.6542 107.4047 107.9314 111.5018 110.5511 111.5486 107.8524 107.8556 107.3509 110.3133 111.8279 111.8636 107.0844 107.5134 108.0194 124.9242 108.3548 126.7206 112.1063 112.1682 105.8256 109.4361 109.0124 108.1183 121.9436 119.0301 118.8181 119.8562 118.5312 121.6052 120.7323 117.6886 121.5697 117.9528 120.7732 121.2707 118.761 120.6403 120.5971 118.4994 119.3717 122.1287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 10 10 16 16 16 15 15 9 9 9 10 10 10 22 22 22 7 7 7 10 10 10 22 22 22 7 7 7 9 9 9 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 12 12 12 25 25 25 7 7 7 11 11 11 25 25 25 6 6 6 26 26 26 27 27 27 3 3 3 5 5 5 4 4 18 18 4 4 17 17 1 1 16 16 16 16 41 41 17 17 42 42 18 18 43 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 10 14 14 15 15 15 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 28 29 5 15 14 39 40 17 18 8 23 24 8 23 24 8 23 24 13 26 27 13 26 27 13 26 27 3 28 29 3 28 29 3 28 29 11 12 25 11 12 25 11 12 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 4 39 40 4 39 40 1 19 1 19 20 41 20 41 21 42 21 42 21 43 21 43 2 20 2 20 2 19 2 91.4816 -30.5587 -147.556 2.583 -177.6497 80.6532 -42.9422 -160.6216 78.5576 -106.7511 -64.78 60.6217 174.9037 169.7089 -64.8895 49.3926 55.583 -179.0153 -64.7332 -57.0599 66.4621 -178.9909 66.3363 -170.1417 -55.5946 -177.4756 -53.9536 60.5934 -173.7875 -53.4022 70.5294 57.8645 178.2498 -57.8186 -58.9302 61.4552 -174.6133 82.8889 -45.3325 -161.3259 -43.0492 -171.2706 72.736 -156.8628 74.9157 -41.0777 172.1987 52.8999 -68.1136 -58.837 -178.1358 60.8507 57.0684 -62.2304 176.7561 -50.3405 -170.3129 70.3156 179.7888 59.8164 -59.5551 64.4365 -55.5359 -174.9074 -179.506 -60.446 60.871 57.2528 176.3128 -62.3702 -58.0585 61.0014 -177.6815 179.5897 -55.2963 62.7631 -0.6483 124.4656 -117.4749 -3.9252 175.0693 -178.6274 0.3671 -174.8903 6.2098 -0.0314 -178.9313 178.6896 -0.6605 -0.3179 -179.668 -0.3356 -179.8771 178.5211 -1.0205 -179.8956 -0.0668 -0.5489 179.2799 -179.7832 0.3894 -0.2415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 311.0753999999998 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4.445525 5.303394 6.353908 8.081391 9.323499 8.124292 10.442690 9.375941 10.438283 2.381068 3.877099 3.478833 3.091603 2.553976 3.802852 4.662659 5.108110 3.154794 3.847366 2.659468 1.788261 1.782173 0.000000 8.986938 12.691914 4.468780 7.632523 6.485229 3.568901 4.221904 4.764572 2.190219 4.167872 4.201141 5.496827 1.105283 5.705598 6.267807 8.651793 9.328125 9.321533 10.523608 10.520774 11.048541 4.346935 3.938585 5.231353 5.689147 2.502081 2.498482 5.219757 3.859765 5.126114 4.089585 3.435821 6.168940 6.253994 4.987633 0.000000 8.150042 11.396653 3.380662 6.907233 5.511550 2.922020 3.569500 4.634184 2.209587 2.913620 4.540123 5.550891 1.105561 4.750622 5.489560 7.708257 8.326114 8.295151 9.394915 9.370504 9.852279 3.916517 3.115680 4.352450 5.410378 3.110370 2.540427 3.919437 2.282991 5.617229 4.288034 4.124407 5.973039 6.476994 5.259676 1.778170 0.000000 9.657346 12.649354 4.516131 8.015775 6.255339 2.925080 2.929170 3.479844 2.208897 3.636401 2.966901 4.593039 1.104065 5.751735 6.696051 8.894722 9.690347 9.319748 10.772822 10.440337 11.094203 3.897190 2.373245 3.941158 4.221010 2.557571 3.105419 4.486193 3.261842 3.991583 2.592898 2.622351 5.261994 5.334064 4.435341 1.781870 1.787845 0.000000 2.853050 6.681379 2.596229 2.140975 3.207395 5.039841 6.420246 7.675308 5.254277 4.043620 8.446276 7.655355 5.943091 2.169473 1.106237 2.658857 2.974691 3.786347 4.215763 4.828241 4.976006 4.960729 6.774998 6.444431 8.439142 6.087509 4.443299 4.338531 4.401029 9.429791 8.729226 8.029218 7.347112 8.721177 7.163046 6.376496 5.445920 6.868339 0.000000 3.847041 7.866297 2.646823 2.057721 3.165366 4.507645 6.021852 7.007457 4.493480 4.055433 7.685567 6.729946 5.487662 2.161279 1.102564 3.314570 4.033899 4.344351 5.410195 5.646641 6.062576 4.179933 6.559846 6.215485 7.897619 5.077570 3.544793 4.528745 4.664042 8.574615 8.148592 7.134350 6.511942 7.722391 6.050424 5.794598 5.316614 6.457205 1.788298 0.000000 4.960563 4.986664 4.718827 2.623130 2.651417 6.130294 7.027470 7.978386 7.120516 5.409071 9.265576 7.477693 8.282266 3.367980 3.514364 2.151885 3.415612 1.092918 3.929357 2.190878 3.431013 5.497988 7.769736 6.506799 8.419969 7.666268 6.683486 4.885290 6.255087 10.016354 9.791245 9.184139 6.654606 8.364462 7.299300 9.013980 8.059401 8.900189 4.122429 4.338184 0.000000 2.912740 2.921921 7.062350 4.649017 6.427592 9.426256 10.556709 11.859213 9.974268 8.212665 12.895967 11.724544 10.642475 6.193506 5.324532 3.456519 2.179928 3.929568 1.092563 3.456553 2.185220 9.208379 10.926752 10.207783 12.405155 10.802520 9.245166 7.990793 8.522874 13.846712 13.166752 12.640455 11.109244 12.747140 11.399922 11.149153 10.006882 11.475389 4.838715 6.129836 5.021875 0.000000 5.731314 2.930682 6.700510 4.613063 4.821540 8.260814 8.975769 10.024715 9.354249 7.294686 11.390810 9.657617 10.355233 5.490277 5.538102 3.447982 3.911435 2.181240 3.452455 1.093110 2.178741 7.768571 9.591816 8.281049 10.298646 10.003184 8.962023 6.593176 7.953193 12.156161 11.807914 11.425564 8.752907 10.522579 9.629186 11.147310 9.966968 10.920232 5.764715 6.502472 2.540318 4.355837 0.000000 0.5139286 0.0813784 0.0747257 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 78320 LenC2= 12458 LenP2D= 37942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.88D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 247 247 247 247 247 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1766.84787709097 -1766.86009215762 -0.012215066648 -1767.19437788277 -0.334285725150 -1766.72109385480 0.473284027970 -1767.31288916227 -0.591795307467 -1767.35571925537 -0.042830093109 -1767.35963757544 -0.003918320067 -1767.35976243770 -0.000124862258 -1767.35977037372 -0.000007936021 -1767.35975832027 0.000012053451 -1767.35975865315 -0.000000332875 -1767.35975846009 0.000000193050 -1767.35975906043 -0.000000600336 -1767.35975911001 -0.000000049576 -1767.35975911116 -0.000000001155 -1767.35975911131 -0.000000000146 -1767.35975911141 -0.000000000100 -1767.35975911 17 1.762120932791e+03 -7.927831366992e+03 2.515333884069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.81550767e-01 -1.42290290e-01 1.05559923e+00 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 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019632970 0.033905594 -0.008216671 -0.043414016 0.000189912 0.009581218 -0.021359993 0.010879267 0.018053993 0.005847809 -0.003815628 -0.030533679 0.009811794 -0.019740135 -0.026652225 0.007647380 0.000324029 -0.003385478 -0.004264876 -0.004923011 -0.007525888 -0.014875486 0.008892491 0.012065879 -0.020842115 -0.002035176 0.007295241 0.035650704 -0.010106089 0.001491758 0.036718822 0.003958196 -0.016072215 0.003035044 -0.004783311 -0.004607522 -0.001480473 0.003269344 0.007015528 -0.014341886 0.011681722 0.006283490 0.008109716 0.004260387 0.012081250 0.010372434 -0.004768289 0.002776417 -0.022378651 -0.014076073 0.005846209 -0.008317310 -0.009548191 0.003118139 -0.009358746 0.010804337 -0.000436134 -0.003762943 -0.014867795 0.002198267 0.029891417 -0.000205458 -0.006507133 -0.002611931 -0.001076508 -0.008082826 0.003686334 -0.000305033 0.007425227 -0.004032723 -0.007123790 -0.003191362 0.004806333 -0.005024688 -0.000428971 0.008942845 0.000515029 -0.006962140 -0.009266008 0.000078951 0.001435404 -0.001516704 -0.002018930 -0.007544506 -0.000542616 0.002443571 0.007843057 0.008809365 0.002546051 -0.002226303 -0.004853499 0.000843418 0.008363548 -0.008178326 0.003006265 0.003148187 -0.003620659 -0.004961933 -0.004843528 0.004553408 0.003186762 -0.004604999 -0.004953837 0.004020047 0.001485047 0.002933773 0.005115682 0.004088654 -0.003774959 -0.003131351 0.005188364 0.007416621 -0.003851777 -0.000830242 -0.002051242 0.000219539 0.008966219 0.002762465 0.008290100 0.007443565 0.005109418 -0.002541025 -0.001448762 -0.001846054 0.003978834 -0.000224368 -0.004093600 -0.003505336 0.001130291 0.043414016 0.010934829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1767.39814169393 -1767.39816075852 -0.000019064597 -1767.39816032854 0.000000429986 -1767.39816082758 -0.000000499042 -1767.39816083389 -0.000000006312 -1767.39816083712 -0.000000003225 -1767.39816083725 -0.000000000136 -1767.39816083723 0.000000000024 -1767.39816084 8 1.760564761051e+03 -7.894883542655e+03 2.499888749389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 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 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74384 1.22401 0.97477 1.01004 1.09069 0.92724 1.80307 1.79027 1.79398 0.22723 0.22836 0.22811 0.92773 0.76357 0.81056 0.96158 0.72348 0.79784 0.74384 1.22402 0.97461 1.01039 1.08911 0.92792 1.79053 1.79392 1.80303 0.22837 0.22812 0.22745 0.76666 0.80960 0.92514 0.73296 0.79842 0.97183 1.13240 0.85930 0.94926 0.89852 1.04105 1.19200 1.18370 0.23440 0.40374 0.36162 1.13232 0.85942 0.94218 0.90749 1.03814 1.19389 1.20218 0.23368 0.37639 0.37802 1.13254 0.85915 0.97644 0.86072 1.23511 1.08040 1.06011 0.42704 0.31866 0.28732 1.17434 0.81410 0.72553 0.57213 0.85643 0.86179 0.89610 0.03526 0.01113 0.07034 1.17432 0.81417 0.72038 0.66647 0.87433 0.87613 0.89711 0.09474 0.16163 0.16962 1.17437 0.81417 0.72379 0.55976 0.85289 0.89289 0.84985 0.03684 0.08350 0.03233 1.17430 0.81424 0.72235 0.63920 0.91053 0.87618 0.86829 0.13533 0.15225 0.08901 1.17445 0.81403 0.74572 0.66590 0.76692 0.83442 0.96967 0.07065 0.13158 0.21845 1.17427 0.81431 0.72524 0.69523 0.88636 0.90599 0.90801 0.18017 0.21227 0.20885 1.17426 0.81433 0.72459 0.69853 0.91335 0.90610 0.88238 0.22175 0.21686 0.17021 1.17424 0.81439 0.72313 0.69352 0.90990 0.91899 0.87814 0.21897 0.23811 0.15579 1.17466 0.81399 0.81169 0.22667 0.81632 0.82837 0.78815 0.07608 0.10157 0.08811 1.17436 0.81406 0.74255 0.66780 0.79102 0.94706 0.86893 0.09014 0.18522 0.13716 1.17441 0.81398 0.76797 0.29363 0.81814 0.83120 0.89271 0.00573 -0.00271 -0.03935 1.17448 0.81390 0.74352 0.70305 0.91439 0.80272 0.82408 0.10828 0.08952 0.10163 1.17440 0.81405 0.75933 0.53762 0.89809 0.84721 0.86661 0.11829 0.06540 0.19251 1.17435 0.81407 0.75193 0.51579 0.89191 0.85407 0.88121 0.14679 0.02888 0.14828 1.17438 0.81412 0.75375 0.51883 0.86011 0.89417 0.86446 0.01893 0.18403 0.12768 1.17450 0.81401 0.75070 0.64828 0.80580 0.82673 0.90240 0.03783 0.05538 0.08338 0.51661 0.24379 0.51409 0.28237 0.51430 0.29163 0.51742 0.29052 0.51657 0.28238 0.51318 0.27311 0.51028 0.25169 0.51580 0.24961 0.51099 0.27636 0.51191 0.28062 0.51371 0.26756 0.51100 0.26804 0.51108 0.27557 0.51182 0.27729 0.51070 0.27034 0.51276 0.26780 0.51345 0.25579 0.50530 0.24334 0.50767 0.22833 0.50544 0.20951 0.50663 0.21217 0.51023 0.22816 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 41 42 43 Cl Cl O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.026375 -0.045912 -0.255987 -0.263704 -0.237497 -0.017160 -0.448908 -0.020392 -0.381660 -0.391793 -0.710708 -0.722346 -0.725178 0.274384 -0.418299 0.444289 -0.275570 -0.273516 -0.207271 -0.210460 -0.099024 0.239596 0.203532 0.194070 0.192066 0.201044 0.213708 0.238031 0.234592 0.212651 0.207468 0.218726 0.220958 0.213351 0.210888 0.218962 0.219442 0.230760 0.251363 0.264008 0.285056 0.281201 0.261615 0.00000 1.49163474e+00 -1.97811187e-01 3.70158802e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7914 -0.5028 0.9408 3.9386 -142.0633 -142.3307 -139.7704 -1.0580 -0.8148 2.1479 -0.6752 -0.9426 1.6177 -1.0580 -0.8148 2.1479 232.3434 9.3476 -97.9631 69.6369 5.9188 -27.6478 38.0694 -6.9570 -34.2447 -10.1884 -16066.8408 -1555.2276 -1346.1610 -719.4090 167.7405 -501.4109 -273.1988 344.1682 -293.6005 -2998.3988 -2790.3366 -472.0953 -77.4751 146.0477 -156.2846 0 -1767.3981608 8.925E-9 2.27E-5 -0.5019593,-0.7007801,1.2027394,-0.7865759,-0.6057854,1.5968895 C01 [X(C16H22Cl2O3)] 1.4916347 -0.1978112 0.3701588 @ -0.000000108 -0.000020034 -0.000010421 0.000023087 0.000026176 0.000002084 0.000011581 -0.000032287 -0.000026927 0.000011118 -0.000019804 0.000068708 0.000015088 -0.000012321 -0.000016389 0.000030260 0.000000675 0.000000275 0.000007232 0.000006092 -0.000028449 -0.000025260 -0.000003895 0.000015788 -0.000029158 -0.000015562 0.000021456 -0.000038644 0.000043204 0.000001111 0.000019676 0.000002551 -0.000014915 -0.000001641 0.000010192 0.000004334 0.000021505 -0.000011945 -0.000013492 0.000001779 -0.000018421 0.000032801 -0.000038061 0.000060222 -0.000074471 0.000078819 0.000013091 -0.000064558 -0.000065969 0.000033770 0.000079715 -0.000022505 -0.000012673 0.000007380 0.000048113 0.000015205 -0.000015222 0.000016425 0.000033866 0.000009542 -0.000048136 -0.000044892 -0.000000294 -0.000001139 0.000004941 -0.000008728 0.000005084 -0.000005712 0.000004817 -0.000004287 -0.000005422 -0.000006531 0.000001414 -0.000006340 -0.000011862 0.000015821 -0.000001451 -0.000014653 0.000006431 0.000005316 0.000002356 -0.000005928 -0.000006716 -0.000001893 0.000011845 -0.000010115 0.000002700 -0.000002749 -0.000008402 -0.000007375 -0.000007377 -0.000000366 -0.000000953 -0.000000647 0.000002041 0.000005042 -0.000003130 0.000001842 -0.000006793 -0.000000519 -0.000002673 -0.000004626 -0.000008762 0.000004800 0.000010469 -0.000006774 -0.000000980 0.000005419 0.000002962 -0.000005417 0.000006117 -0.000003932 -0.000010100 -0.000005515 -0.000006703 -0.000010731 0.000025870 0.000004196 -0.000016442 0.000019867 0.000003328 0.000010504 0.000005187 -0.000008153 0.000005251 0.000006836 -0.000006183 0.000002960 -0.000003806 311.0753999999998 AuxInfo=1/0/N:13,11,12,9,20,18,7,19,10,15,8,6,21,17,16,14,2,1,5,4,3/E:(2,3)/CRV:5.3,6.3,8.3,13.3,14.3,15.3,16.3,19.1/rA:43ClClOOO1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s3s6;s8;s8;s9;s3s5;s4s14;s4;s1s16;s16;s17;s18;s2s19s20;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000062039 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H22Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.0753999999998 0 1 AuxInfo=1/0/N:13,11,12,9,20,18,7,19,10,15,8,6,21,17,16,14,2,1,5,4,3/E:(2,3)/CRV:5.3,6.3,8.3,13.3,14.3,15.3,16.3,19.1/rA:43ClClOOO1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s3s6;s8;s8;s9;s3s5;s4s14;s4;s1s16;s16;s17;s18;s2s19s20;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10855.inp" -scrdir="/scratch/" chk=000062039-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 000062039 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000318 0.000077 0.079694 0.025863 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.977163e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1867.0318376458 270 616 270 88 88 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 43 43 43 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 0 0 0 311.0753999999998 AuxInfo=1/0/N:13,11,12,9,20,18,7,19,10,15,8,6,21,17,16,14,2,1,5,4,3/E:(2,3)/CRV:5.3,6.3,8.3,13.3,14.3,15.3,16.3,19.1/rA:43ClClOOO1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s3s6;s8;s8;s9;s3s5;s4s14;s4;s1s16;s16;s17;s18;s2s19s20;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552941 0.000000 5.442901 8.284345 0.000000 3.094826 6.041143 3.677188 0.000000 5.465998 6.980549 2.341684 2.853133 0.000000 7.862220 10.296611 2.511433 5.629923 3.503791 0.000000 9.237679 11.130237 3.848112 6.958279 4.487408 1.558220 0.000000 10.460617 12.363798 5.163966 7.978480 5.571988 2.682011 1.562758 0.000000 8.024373 11.209110 2.990906 6.075401 4.558429 1.555933 2.644730 3.339587 0.000000 6.862010 9.088084 1.500358 4.945130 2.804444 1.543498 2.498474 3.959198 2.561088 0.000000 11.258631 13.627441 5.941366 8.943267 6.768884 3.473196 2.615457 1.549405 3.453702 4.826198 0.000000 10.298332 12.171845 5.377014 7.559977 5.324890 3.096346 2.588592 1.547760 3.754391 4.460121 2.555168 0.000000 8.686505 11.987838 3.751206 7.154487 5.683922 2.627879 3.208386 3.960799 1.545711 3.193651 3.663684 4.810237 0.000000 4.765621 7.254102 1.391255 2.486200 1.248580 3.306344 4.580192 5.766522 4.001936 2.465689 6.746141 5.660298 5.015983 0.000000 3.420620 6.892043 2.373439 1.462548 2.490566 4.547512 5.958264 7.083825 4.852329 3.784901 7.923382 6.881243 5.798784 1.534091 0.000000 2.808708 4.633013 4.397866 1.411386 3.294316 6.476629 7.669368 8.794183 7.104980 5.554998 9.869210 8.456428 8.086543 3.190426 2.446712 0.000000 1.820199 4.089549 5.204851 2.473057 4.523462 7.508343 8.733383 9.950499 8.014763 6.448056 10.957942 9.720285 8.830983 4.213652 3.236140 1.416964 0.000000 4.119044 4.106431 4.927077 2.434939 3.216713 6.692191 7.677033 8.744833 7.579755 5.794863 9.975980 8.347159 8.632928 3.625276 3.428796 1.414148 2.437084 0.000000 2.783139 2.783901 6.294749 3.762521 5.439064 8.570761 9.679293 10.938291 9.200945 7.408350 12.024057 10.746227 9.966686 5.312839 4.541675 2.466434 1.408453 2.837029 0.000000 4.638284 2.796317 6.065668 3.732057 4.397900 7.859252 8.729321 9.843574 8.822447 6.842873 11.128810 9.508736 9.792727 4.853465 4.680598 2.455597 2.818355 1.410965 2.465518 0.000000 4.088491 1.821504 6.643174 4.220025 5.357425 8.700314 9.651963 10.863654 9.537690 7.558169 12.076529 10.623737 10.382687 5.550664 5.105087 2.811517 2.414006 2.426519 1.408504 1.408705 0.000000 7.665626 9.985146 2.703483 5.122413 3.014132 1.109221 2.167561 2.884163 2.164261 2.140181 3.868109 2.709449 3.543742 3.033542 4.253451 6.039269 7.199552 6.172670 8.287378 7.403302 8.348919 0.000000 9.613443 11.569596 4.189238 7.597725 5.192375 2.196511 1.109653 2.186037 2.911321 2.770558 2.731208 3.525457 2.898652 5.141794 6.476466 8.252118 9.202728 8.325030 10.114286 9.316645 10.142268 3.091038 0.000000 9.179660 10.511492 3.980305 6.830333 4.126394 2.157145 1.110869 2.162871 3.551941 2.591961 3.499586 2.920268 4.176469 4.480636 5.970203 7.374075 8.470712 7.195941 9.298817 8.142935 9.125963 2.484881 1.772593 0.000000 11.209764 12.688402 5.917648 8.705414 6.122777 3.540663 2.138404 1.111496 4.365918 4.594278 2.142130 2.152716 4.840613 6.464669 7.867770 9.406163 10.574782 9.219285 11.470476 10.221916 11.283911 3.745474 2.537989 2.295644 0.000000 8.783774 12.001249 3.932968 6.662236 5.188849 2.179756 2.940545 3.082935 1.106019 3.500814 2.946944 3.260366 2.177756 4.756118 5.559368 7.783389 8.770874 8.217553 9.994384 9.508873 10.300041 2.438467 3.346142 3.921796 4.183608 0.000000 7.117152 10.684531 2.563543 5.298819 4.271612 2.168028 3.562006 4.326268 1.107714 2.740009 4.508515 4.498621 2.170984 3.494751 4.049248 6.412362 7.254858 7.047953 8.508058 8.332016 8.962272 2.468107 3.888695 4.319307 5.361608 1.768476 0.000000 7.014338 8.521256 2.121889 4.967073 2.421812 2.195856 2.686755 4.130295 3.526211 1.104520 5.255198 4.559442 4.201421 2.554005 4.035913 5.360171 6.319582 5.340059 7.132969 6.273104 7.087084 2.493700 3.061251 2.298142 4.550388 4.345799 3.753069 0.000000 7.178754 9.500946 2.060669 5.669190 3.749842 2.212008 2.851627 4.369843 2.824033 1.102161 5.011367 5.159907 2.878439 3.262618 4.396991 6.193777 6.910862 6.517388 7.816246 7.469499 8.046126 3.084347 2.674590 3.055863 4.939067 3.866058 3.079734 1.810139 0.000000 12.215154 14.498362 6.955719 9.790703 7.612290 4.464449 3.559871 2.193337 4.447703 5.857846 1.106486 2.795731 4.701568 7.673426 8.845279 10.739189 11.878494 10.788280 12.946996 11.945563 12.951799 4.701079 3.738979 4.302907 2.455265 3.785325 5.454358 6.216012 6.095923 0.000000 11.574188 13.919190 6.179414 9.446495 7.223355 3.833698 2.836603 2.205220 3.771050 4.967677 1.106374 3.523415 3.536397 7.132677 8.330390 10.304696 11.314540 10.436944 12.340031 11.534633 12.416842 4.472093 2.499004 3.704258 2.503973 3.498634 4.868518 5.414450 4.914100 1.786308 0.000000 10.798214 13.586561 5.641940 8.567306 6.672939 3.318661 2.968174 2.217080 2.846738 4.745566 1.104086 2.841588 3.105346 6.487110 7.507289 9.599351 10.650171 9.846604 11.796684 11.070785 11.962771 3.688079 3.136877 3.993715 3.088695 2.129301 3.814877 5.364785 4.944774 1.781616 1.787522 0.000000 9.896599 11.356505 5.194813 7.051395 4.693428 3.213486 2.788018 2.207831 4.214235 4.323057 3.526449 1.106255 5.384210 5.245627 6.526068 7.837206 9.148608 7.579414 10.096657 8.683809 9.861665 2.607908 3.839248 2.708683 2.536048 3.926694 4.827895 4.181323 5.155169 3.815258 4.383853 3.860993 0.000000 11.326213 13.117201 6.476087 8.529882 6.343931 4.177585 3.540731 2.195476 4.695412 5.557049 2.807795 1.105841 5.658979 6.726816 7.915065 9.439295 10.731896 9.279931 11.752486 10.428858 11.587909 3.795708 4.361183 3.837318 2.462595 4.047470 5.453587 5.630552 6.221171 2.593328 3.816763 3.192299 1.787948 0.000000 9.756532 12.071715 5.024485 7.050659 5.139475 2.906733 2.944748 2.208367 3.217817 4.363103 2.821102 1.106185 4.445526 5.303394 6.353908 8.081391 9.323500 8.124291 10.442689 9.375940 10.438282 2.381068 3.877099 3.478833 3.091603 2.553975 3.802852 4.662659 5.108110 3.154794 3.847365 2.659468 1.788261 1.782173 0.000000 8.986939 12.691914 4.468780 7.632524 6.485229 3.568900 4.221903 4.764571 2.190218 4.167872 4.201140 5.496826 1.105282 5.705598 6.267807 8.651792 9.328126 9.321532 10.523608 10.520774 11.048541 4.346934 3.938584 5.231352 5.689146 2.502081 2.498482 5.219756 3.859765 5.126113 4.089585 3.435821 6.168940 6.253993 4.987633 0.000000 8.150042 11.396653 3.380662 6.907234 5.511550 2.922020 3.569500 4.634184 2.209587 2.913620 4.540123 5.550892 1.105561 4.750622 5.489560 7.708257 8.326114 8.295151 9.394915 9.370504 9.852278 3.916518 3.115680 4.352450 5.410378 3.110370 2.540427 3.919437 2.282991 5.617230 4.288034 4.124407 5.973040 6.476995 5.259676 1.778170 0.000000 9.657347 12.649354 4.516131 8.015775 6.255339 2.925080 2.929169 3.479843 2.208897 3.636401 2.966901 4.593039 1.104066 5.751735 6.696052 8.894722 9.690348 9.319747 10.772822 10.440337 11.094203 3.897190 2.373244 3.941157 4.221010 2.557570 3.105419 4.486192 3.261843 3.991583 2.592898 2.622351 5.261993 5.334063 4.435340 1.781870 1.787846 0.000000 2.853050 6.681379 2.596229 2.140976 3.207395 5.039841 6.420247 7.675308 5.254277 4.043621 8.446276 7.655355 5.943091 2.169473 1.106237 2.658857 2.974691 3.786346 4.215762 4.828240 4.976005 4.960729 6.774998 6.444432 8.439141 6.087510 4.443299 4.338531 4.401029 9.429791 8.729226 8.029219 7.347112 8.721178 7.163046 6.376496 5.445921 6.868339 0.000000 3.847041 7.866297 2.646823 2.057721 3.165366 4.507645 6.021852 7.007457 4.493480 4.055433 7.685567 6.729946 5.487662 2.161279 1.102564 3.314570 4.033899 4.344350 5.410194 5.646641 6.062575 4.179933 6.559846 6.215485 7.897619 5.077571 3.544794 4.528745 4.664042 8.574615 8.148592 7.134351 6.511942 7.722391 6.050424 5.794599 5.316614 6.457205 1.788299 0.000000 4.960564 4.986664 4.718827 2.623130 2.651417 6.130294 7.027471 7.978385 7.120516 5.409071 9.265575 7.477693 8.282266 3.367980 3.514364 2.151885 3.415612 1.092918 3.929356 2.190877 3.431013 5.497988 7.769735 6.506799 8.419968 7.666268 6.683487 4.885290 6.255086 10.016354 9.791245 9.184139 6.654606 8.364462 7.299300 9.013980 8.059401 8.900189 4.122429 4.338185 0.000000 2.912740 2.921922 7.062351 4.649017 6.427593 9.426256 10.556710 11.859214 9.974268 8.212666 12.895967 11.724545 10.642476 6.193507 5.324532 3.456520 2.179928 3.929569 1.092564 3.456554 2.185220 9.208379 10.926752 10.207784 12.405155 10.802520 9.245167 7.990794 8.522874 13.846713 13.166752 12.640455 11.109245 12.747141 11.399922 11.149153 10.006883 11.475390 4.838715 6.129837 5.021876 0.000000 5.731315 2.930682 6.700511 4.613063 4.821541 8.260815 8.975770 10.024716 9.354249 7.294686 11.390810 9.657618 10.355233 5.490277 5.538102 3.447982 3.911435 2.181242 3.452455 1.093110 2.178742 7.768571 9.591816 8.281050 10.298646 10.003185 8.962024 6.593177 7.953193 12.156161 11.807915 11.425564 8.752907 10.522579 9.629187 11.147311 9.966969 10.920232 5.764715 6.502472 2.540319 4.355838 0.000000 C16H22Cl2O3 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 0 0 0 311.0753999999998 AuxInfo=1/0/N:13,11,12,9,20,18,7,19,10,15,8,6,21,17,16,14,2,1,5,4,3/E:(2,3)/CRV:5.3,6.3,8.3,13.3,14.3,15.3,16.3,19.1/rA:43ClClOOO1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s3s6;s8;s8;s9;s3s5;s4s14;s4;s1s16;s16;s17;s18;s2s19s20;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5139285 0.0813784 0.0747257 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= 15931 NPrTT= 78320 LenC2= 12458 LenP2D= 37942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.88D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 247 247 247 247 247 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1766.92483911360 -1766.88603029669 0.038808816907 -1767.20167053993 -0.315640243236 -1766.08016811180 1.121502428130 -1767.28850513010 -1.208337018305 -1767.39369534750 -0.105190217401 -1767.39730661550 -0.003611267997 -1767.39788887688 -0.000582261381 -1767.39793308768 -0.000044210794 -1767.39793677477 -0.000003687091 -1767.39809715421 -0.000160379443 -1767.39809732623 -0.000000172017 -1767.39809729634 0.000000029884 -1767.39809761169 -0.000000315350 -1767.39809767294 -0.000000061251 -1767.39809767497 -0.000000002028 -1767.39809767522 -0.000000000244 -1767.39809767519 0.000000000022 -1767.39809768 18 1.760565091579e+03 -7.894884185188e+03 2.499889158289e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441549. IVT= 241024 IEndB= 241024 NGot= 939524096 MDV= 270033668 LenX= 270033668 LenY= 269960327 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= 36585 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213293. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 3.30D+02 7.99D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.33D+02 2.19D+00. 129 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 5.32D-01 8.63D-02. 129 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 5.49D-04 3.22D-03. 78 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.15D-07 2.22D-05. 9 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 8.07D-12 2.26D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 1.92D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 605 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.159 -16.853 210.558 -19.708 -1.529 139.526 362.904 -33.953 405.868 -48.881 -6.503 243.058 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3711.500S Sat Jun 3 07:42:56 2017 -100.71909 -100.71137 -18.81641 -18.79974 -18.77559 -10.04117 -9.98591 -9.98472 -9.98123 -9.97924 -9.95782 -9.93981 -9.93267 -9.92852 -9.91123 -9.90734 -9.89818 -9.89535 -9.88577 -9.88332 -9.88320 -9.19794 -9.19036 -7.02387 -7.01624 -7.01001 -7.00944 -7.00233 -7.00200 -1.02023 -0.97925 -0.94334 -0.83134 -0.79878 -0.76236 -0.75325 -0.71790 -0.70469 -0.69343 -0.67267 -0.65475 -0.62074 -0.61459 -0.58470 -0.57801 -0.55502 -0.53523 -0.50759 -0.48784 -0.48191 -0.47262 -0.45121 -0.44933 -0.44400 -0.43175 -0.42472 -0.41962 -0.40939 -0.40296 -0.39225 -0.38906 -0.38533 -0.37672 -0.36828 -0.36271 -0.35836 -0.35085 -0.34734 -0.34365 -0.33438 -0.32728 -0.32385 -0.31712 -0.31431 -0.30309 -0.29897 -0.29081 -0.28501 -0.28378 -0.27955 -0.27731 -0.27599 -0.26796 -0.25720 -0.25542 -0.24432 -0.23774 -0.22103 -0.06273 -0.05971 -0.05618 -0.04477 -0.00639 0.02376 0.05792 0.06756 0.07289 0.07655 0.08492 0.09665 0.10399 0.11301 0.11685 0.12126 0.12599 0.13078 0.13318 0.13454 0.14136 0.14476 0.14895 0.15465 0.15553 0.15890 0.16383 0.16787 0.17268 0.17910 0.17954 0.18742 0.19706 0.20008 0.20340 0.20416 0.20973 0.21535 0.21589 0.22689 0.23296 0.23699 0.24668 0.24831 0.25579 0.26573 0.27385 0.27863 0.28135 0.29456 0.29950 0.30464 0.31450 0.32256 0.32551 0.33218 0.33406 0.33759 0.34019 0.34281 0.35733 0.36458 0.36883 0.37605 0.38194 0.38318 0.38990 0.39057 0.39723 0.39925 0.41081 0.41271 0.41337 0.42097 0.43343 0.44213 0.45429 0.45723 0.46026 0.47613 0.48730 0.48763 0.50250 0.50633 0.51201 0.52888 0.53296 0.55524 0.57090 0.58940 0.59340 0.60602 0.61755 0.63237 0.63577 0.64830 0.66052 0.67923 0.68912 0.69697 0.70664 0.72857 0.75036 0.76434 0.78022 0.81061 0.83860 0.85368 0.86284 0.86731 0.87760 0.88791 0.90450 0.91376 0.92393 0.94495 0.95024 0.95635 0.97357 0.97672 0.98997 1.00333 1.00920 1.01974 1.02487 1.03279 1.06510 1.07314 1.09220 1.09462 1.10678 1.11532 1.12309 1.14254 1.15863 1.16761 1.17613 1.18389 1.18844 1.22218 1.23259 1.26007 1.27507 1.29248 1.30087 1.34989 1.36458 1.38707 1.41332 1.44699 1.67861 1.72217 1.73817 5.86374 5.87380 5.89278 5.90002 5.90073 5.92210 8.75262 8.85284 22.23536 22.37211 22.45973 22.48533 22.53804 22.55426 22.57031 22.58399 22.61707 22.62092 22.63451 22.65634 22.65917 22.68534 22.69139 22.75189 41.49977 41.52564 41.53858 217.64608 217.76475 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 41 42 43 Cl Cl O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.026321 -0.045917 -0.256002 -0.263673 -0.237461 -0.016662 -0.449431 -0.020121 -0.382156 -0.391882 -0.710780 -0.722235 -0.725051 0.274334 -0.418235 0.444116 -0.275593 -0.273405 -0.207298 -0.210479 -0.098950 0.239546 0.203611 0.194134 0.192064 0.201134 0.213811 0.238045 0.234587 0.212639 0.207499 0.218746 0.220922 0.213303 0.210807 0.218970 0.219428 0.230767 0.251368 0.263979 0.285035 0.281198 0.261607 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O O C C C C C C C C C C C C C C C C -0.026321 -0.045917 -0.256002 -0.263673 -0.237461 0.222883 -0.051686 0.171942 0.032789 0.080751 -0.071896 -0.077202 -0.055886 0.274334 0.097112 0.444116 -0.275593 0.011630 0.073901 0.051128 -0.098950 0.00000 -1.45746511e+00 4.18856435e-02 -5.25311410e-01 2.54159053e+02 -1.68525421e+01 2.10557901e+02 -1.97082233e+01 -1.52925873e+00 1.39525553e+02 -0.0020 -0.0017 -0.0010 0.6797 4.1718 9.6318 11.8830 16.8237 22.5321 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1995 16.7038 22.4531 35.7013 39.8413 57.9554 64.8702 94.8666 108.9286 125.0278 159.6976 162.0872 169.4704 182.1858 194.7100 215.2356 221.7567 237.4774 246.2106 264.2295 271.9699 288.3939 306.6590 345.7401 355.3183 366.5931 373.7147 388.1666 409.2917 452.2217 486.0138 492.8316 520.0953 538.8334 566.4134 579.3944 616.0116 645.8940 674.7453 708.6996 747.9292 773.4272 791.4609 796.6518 824.7018 829.1252 857.7617 881.1908 906.0929 916.3840 946.3799 950.5212 960.7659 974.2606 980.1523 996.7637 998.8295 1005.3092 1030.3772 1050.8371 1074.3340 1085.5288 1128.0595 1132.7866 1135.1387 1146.6502 1166.4617 1197.7681 1204.8833 1230.3097 1236.2246 1240.4425 1242.1987 1278.8326 1287.8062 1314.5775 1334.0622 1337.7080 1343.9580 1350.6284 1366.0009 1366.5962 1368.2072 1376.6070 1380.5753 1392.4305 1398.1886 1432.6516 1449.9378 1452.8238 1464.4844 1469.5912 1471.0689 1480.5074 1484.3931 1488.6263 1491.6241 1496.3327 1567.4062 1582.8969 1654.8013 2944.8637 2963.9790 2971.8112 2976.6899 2979.8063 2984.0632 2995.4403 3010.2659 3010.9685 3026.6637 3036.5322 3061.5352 3066.9565 3069.0063 3072.0124 3082.6622 3085.4282 3090.4990 3102.3742 3170.5367 3182.2440 3190.9860 4.6345 7.7129 4.5996 5.9248 4.9787 3.7989 5.7298 5.0772 2.5391 3.2953 3.7564 5.7668 3.8767 4.1049 3.5273 1.7185 1.1430 3.4870 1.7248 1.4432 4.5770 2.3855 5.0984 4.7436 1.9170 4.3037 3.6896 2.9697 3.8191 3.9077 6.4868 4.1216 2.2392 3.1834 3.0734 3.0122 7.0198 5.5636 7.4110 3.7630 2.9532 1.3292 3.6847 3.4347 1.7303 2.9441 1.3907 1.7281 3.0174 1.3805 1.9299 1.4404 1.5442 2.1271 1.6234 2.0379 4.9644 2.3451 3.9622 1.6369 2.2386 1.6761 2.2482 1.9315 2.0877 2.0154 2.3624 1.9419 2.0812 1.2879 1.4552 1.3401 1.2607 1.1819 1.1117 1.4574 1.3512 1.4203 1.4665 5.4792 1.3214 1.3785 1.3224 4.5381 1.2179 1.2237 1.2182 1.2192 1.1009 2.0635 1.0560 1.0704 1.0563 1.0594 1.0500 1.0522 1.0589 1.0542 8.7847 7.1657 9.6143 1.0715 1.0690 1.0358 1.0391 1.0759 1.0367 1.0699 1.0614 1.0970 1.0583 1.0990 1.0995 1.0992 1.0992 1.0990 1.0984 1.0990 1.1009 1.1075 1.0897 1.0933 1.0970 0.0003 0.0013 0.0014 0.0044 0.0047 0.0075 0.0142 0.0269 0.0178 0.0304 0.0564 0.0893 0.0656 0.0803 0.0788 0.0469 0.0331 0.1159 0.0616 0.0594 0.1995 0.1169 0.2825 0.3341 0.1426 0.3408 0.3036 0.2636 0.3769 0.4708 0.9028 0.5898 0.3569 0.5446 0.5809 0.5958 1.5695 1.3675 1.9879 1.1136 0.9733 0.4685 1.3599 1.2843 0.6934 1.1924 0.6029 0.7906 1.4596 0.6830 1.0184 0.7667 0.8398 1.1896 0.9189 1.1929 2.9181 1.3964 2.4784 1.0650 1.5223 1.1636 1.6856 1.4603 1.5850 1.5613 1.8938 1.6414 1.7801 1.1486 1.3103 1.2149 1.1462 1.1388 1.0863 1.4839 1.4169 1.4975 1.5607 5.8890 1.4527 1.5169 1.4586 5.0670 1.3676 1.3979 1.4032 1.4743 1.3636 2.5661 1.3343 1.3620 1.3468 1.3682 1.3631 1.3737 1.3881 1.3907 12.7157 10.5783 15.5117 5.4750 5.5332 5.3899 5.4249 5.6283 5.4391 5.6562 5.6671 5.8596 5.7119 5.9707 6.0719 6.0919 6.0999 6.1107 6.1498 6.1645 6.1951 6.2801 6.4538 6.5234 6.5812 0.0077 0.0169 0.1160 1.2003 0.1064 0.5603 1.0210 3.3166 0.0465 1.6252 1.4894 0.5431 0.2544 1.1508 3.2081 3.8540 0.7812 3.6700 1.5791 0.3180 1.7611 3.6310 4.0713 17.6360 0.0347 1.0526 1.6450 1.1127 1.3085 11.7750 10.9428 2.4775 4.1324 4.7741 8.7346 11.8876 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