Gaussian 09 GINC-KIMIK2065 CBGUSER 000237144 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 305.0939999999998 0 1 AuxInfo=1/0/N:11,8,21,18,19,14,15,13,17,12,7,5,10,9,20,16,6,2,1,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40ClClONCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s6;s7;s8;s9;s9;s10;s10;s1s12;s13;s14;s15;s2s16s17;s18s19;s5;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s3;s14;s15;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9569.inp" -scrdir="/scratch/" chk=000237144.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237144 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 35 16 14 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 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 21 16 20 6 34 5 7 8 6 22 23 9 24 10 25 26 11 27 28 12 13 14 15 29 30 31 16 32 17 33 18 35 19 36 20 20 37 21 38 21 39 40 1.7147 1.7151 1.4387 0.9892 1.4958 1.4995 1.5015 1.5491 1.1144 1.1087 1.5143 1.116 1.5113 1.1117 1.1166 1.5287 1.1132 1.1116 1.401 1.4039 1.402 1.4034 1.0962 1.0989 1.0952 1.3962 1.0968 1.3968 1.0893 1.3983 1.0877 1.3967 1.09 1.3998 1.398 1.0905 1.3981 1.089 1.3991 1.0891 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 7 4 4 4 6 6 22 3 3 3 5 5 9 4 4 4 10 10 25 4 4 4 11 11 27 6 6 12 7 7 14 8 8 8 29 29 30 9 9 16 9 9 17 10 10 18 10 10 19 1 1 12 13 13 20 14 14 21 15 15 21 2 2 16 18 18 19 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 34 7 8 8 6 22 23 22 23 23 5 9 24 9 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 13 13 14 15 15 29 30 31 30 31 31 16 32 32 17 33 33 18 35 35 19 36 36 12 20 20 20 37 37 21 38 38 21 39 39 16 17 17 19 40 40 109.4902 111.734 111.3295 111.6986 107.2487 110.9698 113.8194 108.1048 110.7659 105.8352 109.8387 106.0322 106.9044 110.8702 111.7359 111.2171 109.2462 113.0158 108.4816 111.2821 108.7436 105.911 109.8998 108.1945 112.7907 109.0097 110.212 106.6014 120.2578 119.5369 120.2053 120.3629 119.8638 119.7713 112.1543 110.9975 111.0217 106.8982 107.7617 107.7943 119.2598 119.6388 121.0959 120.3525 120.1919 119.4549 119.93 120.3983 119.6717 120.0442 119.5546 120.4004 119.6129 119.8983 120.4887 119.3419 120.5862 120.0717 120.2557 119.8013 119.9426 120.1566 119.9079 119.9355 120.056 119.5939 120.3501 119.8418 120.0973 120.0607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 4 4 4 22 22 22 23 23 23 3 3 5 5 24 24 4 4 25 25 26 26 4 4 4 27 27 27 28 28 28 6 6 13 13 6 6 12 12 7 7 15 15 7 7 14 14 9 9 32 32 9 9 33 33 10 10 35 35 10 10 36 36 1 1 12 12 13 13 37 37 14 14 38 38 15 15 39 39 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 5 9 24 6 22 23 6 22 23 10 25 26 10 25 26 11 27 28 11 27 28 3 9 24 3 9 24 3 9 24 12 13 12 13 12 13 14 15 14 15 14 15 29 30 31 29 30 31 29 30 31 16 32 16 32 17 33 17 33 18 35 18 35 19 36 19 36 1 20 1 20 20 37 20 37 21 38 21 38 21 39 21 39 2 17 2 17 2 16 2 16 19 40 19 40 18 40 18 40 -45.2425 -165.0922 76.1648 -139.2109 -21.341 97.9094 95.1313 -146.9988 -27.7484 73.1337 -51.3389 -168.4704 -161.412 74.1154 -43.0162 -160.1259 -41.2036 76.4625 74.1966 -166.8811 -49.2149 78.4561 -164.6864 -40.0087 -41.2637 75.5938 -159.7284 -156.7949 -39.9374 84.7404 18.8037 -161.2689 -100.37 79.5574 134.6589 -45.4138 -119.3621 61.1601 6.1193 -173.3585 122.4058 -57.072 -68.1268 51.3744 171.2537 173.4527 -67.0462 52.8332 56.782 176.2832 -63.8375 179.5656 -1.2769 -0.3613 178.7962 -179.5034 0.8066 0.4241 -179.2659 -179.3891 0.6029 0.0892 -179.9188 179.5724 -0.758 0.0915 179.7611 -179.8845 0.0234 0.9707 -179.1214 -0.1429 -179.9632 179.5494 -0.2709 -0.178 -179.9772 179.83 0.0308 -0.1843 179.8023 -179.8512 0.1354 0.0884 -179.8355 -179.8192 0.2569 179.88 -0.1957 -0.2987 179.6255 0.0856 -179.77 179.8845 0.029 0.0959 179.9515 -179.8907 -0.0351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 240 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= 73649 LenC2= 12603 LenP2D= 39165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.61D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00234 0.00446 0.00516 0.00557 0.00629 0.00817 0.01467 0.01502 0.02010 0.02052 0.02064 0.02084 0.02086 0.02097 0.02102 0.02105 0.02106 0.02109 0.02112 0.02113 0.02116 0.02121 0.02124 0.02125 0.02134 0.02412 0.04281 0.04815 0.04997 0.05207 0.05342 0.05413 0.05650 0.05694 0.06123 0.06460 0.07911 0.08734 0.09374 0.09961 0.12852 0.12890 0.13422 0.15758 0.15822 0.15955 0.15989 0.16000 0.16000 0.16000 0.16004 0.16006 0.16022 0.16060 0.17240 0.18947 0.19198 0.20197 0.20344 0.21760 0.21989 0.22019 0.22636 0.23286 0.23417 0.23842 0.24330 0.24654 0.25004 0.25345 0.25464 0.25740 0.27792 0.29731 0.29920 0.31430 0.31857 0.32008 0.32089 0.32260 0.32363 0.32410 0.32624 0.33072 0.33406 0.33626 0.33851 0.34093 0.34162 0.34287 0.34394 0.34751 0.34817 0.34908 0.34921 0.34964 0.35054 0.35099 0.36665 0.41214 0.41655 0.41685 0.42048 0.42135 0.45073 0.45318 0.45648 0.45810 0.45871 0.46008 0.46274 0.49060 0.51070 RFO step: Lambda=-2.65925740D-08. 1 2 0.00090678 0.00000059 0.00000049 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 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 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 3.42850 3.42707 2.75106 1.91585 2.81360 2.82547 2.82509 2.96543 2.08559 2.10327 2.87503 2.10471 2.87891 2.10895 2.08922 2.90924 2.08850 2.10972 2.67053 2.67723 2.67637 2.68079 2.08726 2.08663 2.08862 2.66065 2.06563 2.66532 2.07185 2.67308 2.07377 2.66669 2.07182 2.66674 2.66586 2.06719 2.66995 2.07059 2.67499 2.07060 2.07049 1.78859 1.97576 1.97013 1.96753 1.89752 1.88210 1.97381 1.88906 1.92909 1.88996 1.87431 1.93464 1.91490 1.94019 1.90601 1.89366 1.97980 1.93395 1.86404 1.91128 1.90783 1.86262 1.97843 1.87194 1.92885 1.89497 1.92268 1.86230 2.09594 2.10350 2.08348 2.10391 2.10546 2.07363 1.96285 1.92730 1.91967 1.88891 1.87317 1.88968 2.09489 2.07345 2.11470 2.10369 2.09975 2.07971 2.10763 2.08552 2.09003 2.10524 2.08438 2.09356 2.06968 2.11089 2.10260 2.09050 2.11132 2.08135 2.09439 2.09309 2.09568 2.09747 2.09216 2.09355 2.12157 2.07044 2.09114 2.08799 2.09780 2.09738 -0.42074 -2.54320 1.64893 -2.63067 -0.58626 1.50295 1.39084 -2.84793 -0.75872 1.13720 -1.02084 -3.04306 -2.88300 1.24215 -0.78007 -2.74039 -0.64896 1.37468 1.27693 -2.91483 -0.89119 0.68954 2.80852 -1.38585 -1.35044 0.76855 2.85736 2.86571 -1.29850 0.79032 0.33101 -2.83529 -1.75230 1.36459 2.43473 -0.73156 -2.18985 0.97219 -0.01948 -3.14061 2.01535 -1.10578 -1.11907 0.99289 3.07745 3.08588 -1.08534 0.99921 1.05240 -3.11882 -1.03427 3.10712 -0.05279 -0.01005 3.11322 -3.10342 0.04796 0.01365 -3.11815 -3.11910 0.02414 0.00240 -3.13754 3.12115 -0.01881 -0.00034 -3.14030 3.13660 0.00041 0.01377 -3.12241 -0.00752 -3.14155 3.12439 -0.00963 -0.00352 -3.13882 3.13642 0.00112 -0.00061 3.13834 3.13934 -0.00489 0.00288 -3.13027 3.13894 0.00579 -3.13563 -0.00223 -0.00147 3.13193 0.00252 -3.13568 3.13781 -0.00038 -0.00048 3.13772 -3.13943 -0.00124 0.00001 0.00000 0.00000 -0.00008 -0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00006 -0.00001 -0.00007 0.00001 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00005 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0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00004 -0.00013 -0.00001 -0.00002 -0.00009 -0.00009 0.00000 0.00002 -0.00009 -0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00004 -0.00014 0.00007 0.00009 -0.00007 0.00006 0.00001 -0.00004 -0.00005 0.00004 -0.00008 0.00011 -0.00006 0.00005 -0.00005 0.00008 -0.00002 0.00005 -0.00002 -0.00007 -0.00002 0.00014 -0.00008 0.00003 -0.00006 -0.00003 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00007 0.00001 -0.00006 0.00003 -0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00009 0.00001 0.00005 -0.00017 -0.00016 -0.00023 -0.00012 -0.00010 -0.00017 0.00035 0.00034 0.00035 0.00019 0.00018 0.00019 -0.00068 -0.00073 -0.00077 -0.00057 -0.00062 -0.00066 0.00022 0.00011 0.00004 0.00025 0.00014 0.00007 0.00033 0.00022 0.00015 0.00046 0.00040 0.00050 0.00045 0.00051 0.00046 -0.00006 0.00007 -0.00005 0.00008 -0.00013 0.00000 -0.00098 -0.00088 -0.00095 -0.00092 -0.00082 -0.00089 -0.00085 -0.00076 -0.00082 -0.00006 -0.00011 -0.00001 -0.00006 0.00006 0.00006 0.00000 0.00000 0.00009 0.00010 -0.00004 -0.00002 -0.00009 -0.00006 0.00003 0.00007 0.00005 0.00000 0.00010 0.00005 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00004 -0.00006 -0.00005 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00010 0.00008 0.00003 -0.00021 -0.00001 -0.00007 -0.00011 -0.00011 -0.00001 0.00003 -0.00009 -0.00001 0.00004 0.00003 0.00000 0.00003 -0.00001 0.00003 0.00004 -0.00004 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00011 0.00010 0.00010 -0.00008 0.00009 0.00001 -0.00006 -0.00006 0.00002 -0.00004 0.00009 -0.00002 0.00001 -0.00005 0.00008 0.00000 0.00008 -0.00003 -0.00009 -0.00004 0.00017 -0.00004 0.00005 -0.00008 -0.00007 -0.00003 0.00001 -0.00005 0.00004 -0.00001 0.00000 0.00000 0.00008 0.00000 -0.00006 0.00004 -0.00002 -0.00003 -0.00006 0.00003 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00005 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00011 -0.00007 -0.00003 -0.00008 -0.00006 -0.00014 -0.00010 -0.00008 -0.00016 0.00017 0.00016 0.00016 0.00008 0.00007 0.00007 -0.00111 -0.00113 -0.00117 -0.00105 -0.00108 -0.00112 0.00019 0.00013 0.00006 0.00022 0.00016 0.00010 0.00032 0.00027 0.00020 0.00069 0.00061 0.00071 0.00063 0.00073 0.00066 -0.00020 -0.00005 -0.00017 -0.00002 -0.00029 -0.00013 -0.00122 -0.00112 -0.00120 -0.00122 -0.00112 -0.00120 -0.00109 -0.00099 -0.00107 -0.00008 -0.00016 0.00000 -0.00008 0.00007 0.00007 0.00000 0.00000 0.00012 0.00014 -0.00003 -0.00001 -0.00012 -0.00007 0.00003 0.00008 0.00004 0.00000 0.00012 0.00008 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00006 -0.00004 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 3.42860 3.42716 2.75109 1.91564 2.81359 2.82540 2.82497 2.96532 2.08558 2.10330 2.87494 2.10469 2.87896 2.10898 2.08922 2.90926 2.08849 2.10975 2.67057 2.67718 2.67638 2.68079 2.08726 2.08664 2.08860 2.66063 2.06564 2.66534 2.07186 2.67309 2.07376 2.66669 2.07181 2.66674 2.66586 2.06718 2.66995 2.07060 2.67500 2.07060 2.07049 1.78861 1.97572 1.97003 1.96764 1.89762 1.88203 1.97389 1.88907 1.92903 1.88989 1.87432 1.93459 1.91499 1.94017 1.90603 1.89360 1.97988 1.93395 1.86412 1.91125 1.90774 1.86258 1.97860 1.87190 1.92890 1.89489 1.92261 1.86226 2.09595 2.10346 2.08351 2.10391 2.10546 2.07364 1.96293 1.92730 1.91961 1.88895 1.87315 1.88965 2.09483 2.07348 2.11473 2.10370 2.09973 2.07971 2.10762 2.08554 2.09002 2.10524 2.08437 2.09357 2.06966 2.11088 2.10264 2.09045 2.11130 2.08141 2.09440 2.09309 2.09568 2.09747 2.09217 2.09354 2.12157 2.07043 2.09116 2.08799 2.09782 2.09737 -0.42085 -2.54327 1.64889 -2.63076 -0.58632 1.50281 1.39074 -2.84801 -0.75887 1.13737 -1.02069 -3.04290 -2.88291 1.24222 -0.78000 -2.74149 -0.65009 1.37351 1.27588 -2.91591 -0.89231 0.68973 2.80865 -1.38579 -1.35022 0.76871 2.85746 2.86603 -1.29823 0.79052 0.33170 -2.83467 -1.75159 1.36522 2.43546 -0.73090 -2.19006 0.97214 -0.01965 -3.14064 2.01507 -1.10592 -1.12030 0.99177 3.07625 3.08466 -1.08646 0.99801 1.05131 -3.11981 -1.03534 3.10704 -0.05295 -0.01006 3.11313 -3.10334 0.04804 0.01365 -3.11816 -3.11898 0.02428 0.00237 -3.13755 3.12103 -0.01888 -0.00031 -3.14022 3.13664 0.00041 0.01389 -3.12233 -0.00752 -3.14155 3.12440 -0.00963 -0.00351 -3.13879 3.13641 0.00113 -0.00062 3.13833 3.13928 -0.00495 0.00284 -3.13030 3.13894 0.00580 -3.13563 -0.00224 -0.00147 3.13192 0.00254 -3.13568 3.13781 -0.00041 -0.00049 3.13773 -3.13945 -0.00122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000008 0.005630 0.000907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.637952e-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 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 21 16 20 6 34 5 7 8 6 22 23 9 24 10 25 26 11 27 28 12 13 14 15 29 30 31 16 32 17 33 18 35 19 36 20 20 37 21 38 21 39 40 1.8143 1.8135 1.4558 1.0138 1.4889 1.4952 1.495 1.5692 1.1036 1.113 1.5214 1.1138 1.5235 1.116 1.1056 1.5395 1.1052 1.1164 1.4132 1.4167 1.4163 1.4186 1.1045 1.1042 1.1052 1.408 1.0931 1.4104 1.0964 1.4145 1.0974 1.4112 1.0964 1.4112 1.4107 1.0939 1.4129 1.0957 1.4155 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 5 5 7 4 4 4 6 6 22 3 3 3 5 5 9 4 4 4 10 10 25 4 4 4 11 11 27 6 6 12 7 7 14 8 8 8 29 29 30 9 9 16 9 9 17 10 10 18 10 10 19 1 1 12 13 13 20 14 14 21 15 15 21 2 2 16 18 18 19 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 34 7 8 8 6 22 23 22 23 23 5 9 24 9 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 13 13 14 15 15 29 30 31 30 31 31 16 32 32 17 33 33 18 35 35 19 36 36 12 20 20 20 37 37 21 38 38 21 39 39 16 17 17 19 40 40 102.4785 113.2024 112.8802 112.7313 108.7198 107.8365 113.0907 108.235 110.5288 108.2865 107.3898 110.8467 109.7157 111.1645 109.2065 108.4986 113.4343 110.8071 106.8019 109.5082 109.3108 106.7202 113.3557 107.2542 110.5148 108.574 110.1616 106.7016 120.0888 120.5218 119.3745 120.5453 120.634 118.8105 112.463 110.426 109.9891 108.2265 107.3248 108.2707 120.0285 118.7998 121.1632 120.5323 120.307 119.1584 120.7584 119.4916 119.7499 120.6216 119.4261 119.9523 118.584 120.9449 120.4703 119.7766 120.9696 119.2523 119.9997 119.9255 120.0738 120.1764 119.8717 119.9518 121.5572 118.6277 119.8134 119.6332 120.1954 120.1712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 34 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 4 4 4 22 22 22 23 23 23 3 3 5 5 24 24 4 4 25 25 26 26 4 4 4 27 27 27 28 28 28 6 6 13 13 6 6 12 12 7 7 15 15 7 7 14 14 9 9 32 32 9 9 33 33 10 10 35 35 10 10 36 36 1 1 12 12 13 13 37 37 14 14 38 38 15 15 39 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 5 9 24 6 22 23 6 22 23 10 25 26 10 25 26 11 27 28 11 27 28 3 9 24 3 9 24 3 9 24 12 13 12 13 12 13 14 15 14 15 14 15 29 30 31 29 30 31 29 30 31 16 32 16 32 17 33 17 33 18 35 18 35 19 36 19 36 1 20 1 20 20 37 20 37 21 38 21 38 21 39 21 39 2 17 2 17 2 16 2 16 19 40 19 40 18 40 18 -24.1066 -145.7145 94.4765 -150.7266 -33.59 86.1129 79.6893 -163.1742 -43.4713 65.1566 -58.49 -174.3543 -165.1836 71.1697 -44.6945 -157.0125 -37.1826 78.7634 73.1629 -167.0072 -51.0612 39.5077 160.9165 -79.4033 -77.3743 44.0345 163.7147 164.1928 -74.3984 45.2817 18.9653 -162.4499 -100.3996 78.1852 139.4997 -41.9155 -125.4694 55.7025 -1.1159 -179.9439 115.4712 -63.3568 -64.118 56.8887 176.3248 176.8076 -62.1856 57.2505 60.2979 -178.6954 -59.2593 178.025 -3.0249 -0.576 178.3741 -177.8127 2.7481 0.7821 -178.6571 -178.7114 1.3831 0.1378 -179.7678 178.8286 -1.0778 -0.0195 -179.9259 179.714 0.0237 0.7892 -178.9011 -0.4311 -179.9975 179.0145 -0.5519 -0.2015 -179.841 179.7038 0.0643 -0.0351 179.8139 179.8708 -0.2802 0.1651 -179.3512 179.848 0.3318 -179.6581 -0.1277 -0.0843 179.4461 0.1445 -179.6609 179.7834 -0.022 -0.0274 179.778 -179.8763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.0939999999998 AuxInfo=1/0/N:11,8,21,18,19,14,15,13,17,12,7,5,10,9,20,16,6,2,1,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40ClClONCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s6;s7;s8;s9;s9;s10;s10;s1s12;s13;s14;s15;s2s16s17;s18s19;s5;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s3;s14;s15;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.113558 0.000000 5.091060 6.577242 0.000000 7.378358 8.133754 3.041871 0.000000 5.995398 6.720752 2.445823 1.495805 0.000000 5.219042 6.020514 1.438673 2.451771 1.549069 0.000000 8.128962 9.153165 3.925126 1.499536 2.479356 3.681233 0.000000 8.298090 8.549769 4.209440 1.501458 2.474997 3.281948 2.483514 0.000000 3.991900 4.506331 2.359273 3.788554 2.522698 1.514283 4.942847 4.438241 0.000000 7.818079 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74381 1.22404 0.97444 1.00964 1.08996 0.91699 1.80151 1.78548 1.80202 0.22690 0.22820 0.22750 0.91374 0.70991 0.91303 0.88706 0.57069 0.94962 0.74381 1.22405 0.97438 1.00979 1.08896 0.91716 1.78399 1.80326 1.80178 0.22830 0.22679 0.22754 0.69115 0.93577 0.90982 0.53685 0.92253 0.94469 1.13228 0.85950 0.93898 0.91713 1.04855 1.15446 1.25917 0.28149 0.40937 0.47320 1.15953 0.83073 0.83798 0.78601 0.89696 0.89687 1.17956 0.07423 0.06535 0.40177 1.17436 0.81409 0.73303 0.66049 0.81469 0.92593 0.88856 0.07444 0.24179 0.14731 1.17442 0.81395 0.74326 0.60116 0.87506 0.83158 0.85428 0.07790 0.10716 0.10503 1.17431 0.81409 0.72711 0.71868 0.85865 0.89042 0.89537 0.14631 0.12185 0.20174 1.17436 0.81422 0.73523 0.61688 0.91769 0.78074 0.92258 0.14419 0.05129 0.17430 1.17436 0.81390 0.75698 0.39361 0.90616 0.91588 0.78203 -0.16436 -0.24934 0.18475 1.17438 0.81390 0.75913 0.36403 0.77816 0.91097 0.90752 0.17749 -0.17615 -0.22925 1.17422 0.81432 0.72776 0.67141 0.89306 0.91524 0.91435 0.16434 0.20597 0.21032 1.17434 0.81395 0.74971 0.54679 0.90841 0.94170 0.78197 0.04225 0.19772 0.20288 1.17433 0.81404 0.74958 0.53895 0.91410 0.93407 0.78952 0.09293 0.19558 0.24315 1.17436 0.81402 0.75227 0.54369 0.78239 0.92334 0.92488 0.24841 0.07532 0.22881 1.17435 0.81398 0.75053 0.54669 0.77897 0.94231 0.91314 0.22715 0.16268 0.11656 1.17432 0.81387 0.74447 0.62904 0.94496 0.81078 0.85789 -0.01528 -0.08139 0.22529 1.17435 0.81406 0.75256 0.50104 0.93131 0.90935 0.78954 0.06775 0.04150 0.22298 1.17439 0.81411 0.75664 0.51374 0.76803 0.93847 0.91330 0.21280 0.11316 0.01687 1.17439 0.81411 0.75611 0.51100 0.76981 0.92101 0.93027 0.23408 -0.05158 0.16510 1.17432 0.81391 0.74571 0.63115 0.80181 0.94938 0.86334 -0.05714 0.01102 0.22496 1.17439 0.81414 0.75599 0.52249 0.77388 0.93868 0.90806 0.22193 0.10607 0.02319 0.50799 0.23459 0.51515 0.24619 0.51202 0.26576 0.51525 0.27111 0.51070 0.27374 0.51457 0.27740 0.51474 0.28660 0.51643 0.26869 0.51028 0.25824 0.51321 0.26775 0.50276 0.18576 0.51864 0.24097 0.48038 0.13767 0.52022 0.23410 0.51708 0.21310 0.51396 0.23207 0.51908 0.25000 0.51885 0.24733 0.51892 0.24549 4.3263 2.9496 1.9355 5.5824 -151.6564 -126.0482 -137.0580 -7.8143 -3.1707 1.2464 -13.4022 12.2060 1.1962 -7.8143 -3.1707 1.2464 270.5719 17.4447 7.7913 87.8995 39.2832 -9.1322 91.9841 -1.4622 5.2065 4.6764 -10752.6975 -2732.1938 -650.2127 -290.1623 -185.1081 -300.1977 -139.0202 -111.4299 -153.2762 -2084.0225 -1770.6174 -583.8223 2.4503 -44.6559 -83.2630 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 0 305.0939999999998 AuxInfo=1/0/N:11,8,21,18,19,14,15,13,17,12,7,5,10,9,20,16,6,2,1,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40ClClONCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s6;s7;s8;s9;s9;s10;s10;s1s12;s13;s14;s15;s2s16s17;s18s19;s5;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s3;s14;s15;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.293239 0.000000 5.273567 6.834502 0.000000 7.146946 8.259980 2.656462 0.000000 6.098820 6.859269 2.438731 1.488893 0.000000 5.313455 6.164933 1.455800 2.485764 1.569239 0.000000 7.773214 9.015887 3.846613 1.495175 2.491280 3.784872 0.000000 8.308667 9.158158 3.446740 1.494971 2.486481 3.161882 2.489563 0.000000 4.102801 4.644038 2.451613 3.811039 2.549731 1.521400 4.895531 4.608308 0.000000 7.062990 8.676455 3.990162 2.523537 3.072890 4.178318 1.523456 3.841504 4.985636 0.000000 9.253800 10.419794 4.089726 2.535709 3.828016 4.274447 3.157359 1.539502 5.789974 4.397518 0.000000 2.778182 4.130649 2.784039 4.583283 3.478912 2.543136 5.471987 5.609555 1.413185 5.171937 6.637824 0.000000 4.626796 4.100086 3.757465 4.686176 3.283523 2.551684 5.748085 5.261442 1.416727 5.989489 6.592125 2.443016 0.000000 7.190258 8.635682 5.072744 3.655829 3.825472 5.045730 2.553400 4.954367 5.548953 1.416274 5.665006 5.632757 6.383481 0.000000 6.680197 8.771835 3.678508 3.091229 3.695173 4.337454 2.556533 4.397040 5.120394 1.418612 4.654130 5.020787 6.339159 2.440238 0.000000 1.814284 2.821177 4.183909 5.892040 4.672472 3.837125 6.688637 6.921161 2.443534 6.279475 8.015609 1.407958 2.812768 6.511116 6.161587 0.000000 4.123517 2.780381 4.891620 5.976493 4.533709 3.849675 6.919033 6.646766 2.454930 6.970126 7.982170 2.826546 1.410429 7.171282 7.278094 2.441531 0.000000 6.963204 8.698827 5.758986 4.845187 4.896953 5.897400 3.857329 6.225567 6.171998 2.460864 6.856260 5.937569 7.063973 1.414532 2.823478 6.634676 7.659305 0.000000 6.431466 8.831136 4.571582 4.429435 4.791054 5.298237 3.855588 5.786880 5.784584 2.458287 6.042575 5.355322 7.019590 2.820052 1.411150 6.287815 7.755640 2.444944 0.000000 2.813560 1.813529 5.062260 6.489288 5.107990 4.351732 7.330134 7.370005 2.830767 7.096258 8.610570 2.447210 2.440428 7.227662 7.200652 1.411179 1.410714 7.463284 7.433488 0.000000 6.580031 8.795693 5.546602 5.160943 5.307288 6.008870 4.368582 6.578134 6.280262 2.845285 7.018859 5.807899 7.360658 2.448605 2.450161 6.525598 7.939473 1.412877 1.415543 7.563516 0.000000 5.550742 6.486214 2.813042 2.107480 1.103645 2.182752 2.534568 3.401532 2.654067 2.569521 4.632668 3.215024 3.454914 3.038572 3.237023 4.287154 4.473559 3.966508 4.116281 4.820487 4.428243 0.000000 6.677151 6.920068 3.396671 2.180687 1.113000 2.219515 3.011406 2.679896 2.932269 3.811019 4.195282 4.080352 3.173993 4.342656 4.659437 5.100359 4.413933 5.502118 5.751517 5.241280 6.116984 1.796563 0.000000 6.101063 6.613439 2.110404 2.893806 2.202934 1.113764 4.337429 3.018730 2.151832 5.012555 4.103010 3.353820 2.723402 5.941976 5.227280 4.533715 4.097125 6.899013 6.288138 4.834879 7.052722 3.086161 2.461693 0.000000 8.230149 9.131248 4.641507 2.160207 2.758664 4.263332 1.116010 2.856276 5.238829 2.168393 3.742022 5.937392 5.856557 2.621386 3.467525 7.045526 6.979887 4.034187 4.626518 7.510097 4.855818 2.759478 2.876416 4.739188 0.000000 8.679676 10.051496 4.408820 2.100829 3.412036 4.549691 1.105568 2.582691 5.799495 2.158045 2.692893 6.372869 6.693222 3.236820 2.873750 7.645964 7.917623 4.452372 4.192098 8.338583 4.838300 3.596163 3.906819 4.968803 1.782610 0.000000 8.030390 8.676076 3.195048 2.106302 2.541006 2.723895 3.408044 1.105185 4.137817 4.624895 2.162271 5.266395 4.668773 5.715120 5.067621 6.543768 6.078771 6.932504 6.403817 6.891616 7.230156 3.613845 2.618175 2.229520 3.744738 3.642892 0.000000 8.977789 9.552204 4.413378 2.156648 2.914237 3.877774 2.693271 1.116416 5.187688 4.183856 2.191172 6.283051 5.619857 5.079394 5.016565 7.512563 6.971613 6.446674 6.393260 7.814350 7.010452 3.757269 2.713442 3.693808 2.614057 2.778672 1.782415 0.000000 9.760739 11.062536 4.748389 2.868172 4.310337 5.004448 2.934492 2.211216 6.487120 4.122192 1.104530 7.240266 7.337322 5.335619 4.428067 8.613532 8.698940 6.512237 5.787427 9.266980 6.705899 4.935132 4.701845 5.001645 3.496934 2.131072 3.102790 2.566193 0.000000 8.831463 10.248097 3.590342 2.782223 4.008937 4.117163 3.561340 2.185371 5.620800 4.521264 1.104196 6.313942 6.576954 5.892902 4.440712 7.717057 7.938257 6.940496 5.752678 8.437375 6.884260 4.764084 4.593990 3.995588 4.367700 3.156241 2.518108 3.109969 1.789459 0.000000 10.101545 11.083995 4.898487 3.479621 4.623168 4.967881 4.140826 2.180585 6.469547 5.460119 1.105249 7.425885 7.132590 6.682348 5.759164 8.783576 8.541696 7.913896 7.146382 9.281109 8.117390 5.526984 4.808323 4.571332 4.564227 3.651243 2.479723 2.522711 1.780065 1.790541 0.000000 2.916834 5.004977 2.384063 4.418689 3.615500 2.726839 5.222037 5.539669 2.163394 4.757189 6.368011 1.093084 3.427478 5.339162 4.334408 2.184030 3.919389 5.536997 4.569896 3.443967 5.181247 3.299944 4.448144 3.640153 5.858804 6.025635 5.317614 6.331874 6.895501 5.915686 7.231342 0.000000 5.723002 4.947687 4.142130 4.629448 3.298514 2.767235 5.743315 4.922738 2.185593 6.245559 6.308944 3.440312 1.096377 6.682436 6.749625 3.909000 2.167534 7.533577 7.588981 3.428907 7.952941 3.721570 2.874291 2.572621 5.730434 6.633452 4.241299 5.132779 7.099267 6.429333 6.713486 4.336188 0.000000 6.039243 7.656085 1.013824 1.921573 2.261062 1.945510 3.018954 2.789579 3.199841 3.270669 3.286475 3.595754 4.446198 4.502547 2.987968 5.000798 5.648113 5.298643 4.083028 5.876010 5.127838 2.671221 3.288126 2.538915 3.924232 3.457668 2.832262 3.794939 3.823827 2.818863 4.208113 3.127736 4.703570 0.000000 7.744146 8.802388 5.648904 3.903939 3.961497 5.360507 2.754114 5.038340 5.833504 2.177236 5.890931 6.097988 6.457786 1.097391 3.435490 6.911230 7.231316 2.178465 3.917436 7.437537 3.441129 3.243983 4.197689 6.160796 2.351199 3.469613 5.807705 4.924975 5.554196 6.300065 6.818636 5.979050 6.625520 5.096916 0.000000 6.888384 9.043226 3.196990 2.908472 3.736307 4.114956 2.756691 4.012708 5.092283 2.177779 4.015321 5.062545 6.383055 3.433706 1.096362 6.319909 7.422597 3.919837 2.176752 7.395090 3.442973 3.570927 4.764898 4.875928 3.831204 2.840156 4.615855 4.807418 3.879845 3.602220 5.102323 4.300518 6.748470 2.408751 4.341107 0.000000 4.980229 2.885439 5.877173 6.770711 5.312766 4.734580 7.698288 7.318567 3.451181 7.839152 8.706451 3.920369 2.184909 7.966727 8.252730 3.428270 1.093909 8.491990 8.757467 2.166780 8.873440 5.304948 4.999574 4.827651 7.641991 8.701004 6.705468 7.524905 9.442966 8.742420 9.184671 5.013210 2.507612 6.604777 7.910543 8.419766 0.000000 7.365337 8.910526 6.711717 5.756332 5.677501 6.724589 4.731196 7.109360 6.851382 3.450533 7.816903 6.588282 7.608660 2.178970 3.919175 7.114443 8.067948 1.095712 3.439744 7.837398 2.179074 4.693200 6.150611 7.726457 4.709872 5.346553 7.809131 7.222260 7.451574 7.967317 8.849517 6.287340 8.081595 6.306609 2.505697 5.015536 8.824521 0.000000 6.449715 9.140537 4.823393 5.128913 5.517056 5.772851 4.730588 6.419367 6.223909 3.448548 6.517448 5.633757 7.537762 3.915756 2.175349 6.532167 8.232165 3.438497 1.095713 7.788771 2.180164 4.919326 6.546199 6.739082 5.596713 4.960157 6.963265 7.139882 6.301109 6.058376 7.602834 4.708704 8.175878 4.418327 5.013138 2.504274 9.276596 4.346508 0.000000 6.709928 9.078406 6.385112 6.224715 6.298878 6.897422 5.464235 7.652491 7.023957 3.940935 8.068621 6.379318 8.093243 3.442805 3.443105 6.932822 8.536088 2.180331 2.182474 8.006625 1.095656 5.377493 7.108517 7.968930 5.930320 5.912237 8.274565 8.102079 7.750181 7.879173 9.170588 5.722542 8.766908 6.049647 4.347291 4.347997 9.468588 2.513015 2.513262 0.000000 0.3484134 0.1368541 0.1118571 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 246 248 248 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 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= 73649 LenC2= 12696 LenP2D= 39343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.51D-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= 251 251 252 252 253 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1707.64601240898 -1707.71910012186 -0.073087712887 -1707.97661729116 -0.257517169302 -1707.99695472765 -0.020337436482 -1708.03172334453 -0.034768616884 -1708.03346485074 -0.001741506205 -1708.03354797437 -0.000083123638 -1708.03357532475 -0.000027350373 -1708.03352098051 0.000054344242 -1708.03352483828 -0.000003857777 -1708.03352318725 0.000001651028 -1708.03352695982 -0.000003772563 -1708.03352698210 -0.000000022287 -1708.03352698258 -0.000000000472 -1708.03352698264 -0.000000000060 -1708.03352698264 -0.000000000005 -1708.03352698 16 1.702328184913e+03 -7.734231642552e+03 2.466588447956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70208545e+00 1.16048121e+00 7.61501707e-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 17 8 7 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 1 -0.013888912 -0.046433594 -0.006608761 -0.048423697 -0.005510599 0.008892353 0.008904355 -0.013883222 -0.009929224 -0.001327192 0.003666673 0.019670114 0.002403592 0.001050505 -0.005810985 -0.007160643 -0.002228378 0.001102904 0.005881759 0.007286961 -0.006074189 -0.002251728 -0.003512172 -0.011493350 0.007169156 0.005645610 -0.004539646 -0.000058778 0.007825198 0.011857936 0.001278661 0.003513574 -0.002397462 0.006550689 -0.004345692 -0.001499264 0.001402981 0.004388684 0.001346126 -0.000430482 -0.000039989 0.003053005 -0.000239776 0.005890416 -0.004756093 0.013496419 0.026628386 0.003468777 -0.001074389 0.007080089 0.001980670 -0.000710987 -0.010407750 0.005154454 0.003319507 0.000020555 -0.010781481 0.025785251 0.007859236 -0.003718596 0.001984959 -0.009964157 -0.003150989 0.000268392 0.004514207 -0.004851359 0.001589983 0.004704171 0.001282767 -0.002185377 0.002944644 0.009655765 -0.002567313 -0.001063584 0.001795495 -0.006645141 -0.002483144 -0.000674963 0.003255296 -0.003036215 0.000764968 -0.000587206 -0.001519474 0.003580955 0.004870309 -0.000053892 0.003083305 -0.002451164 -0.001665212 -0.003156803 0.000019907 0.006831372 0.001531763 -0.001854139 0.003145483 0.000263658 0.001711930 0.004498941 0.000098181 0.003690256 0.001286333 0.000255695 -0.001684564 0.001467899 0.005744307 0.000405158 0.003913738 -0.001480442 -0.002525922 0.000978398 0.000621584 -0.000481251 -0.004184740 0.002205418 0.001557936 -0.000278719 -0.004418173 0.001002165 -0.004530542 -0.002068420 0.048423697 0.008711758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1708.05426566927 -1708.05427677622 -0.000011106954 -1708.05427674834 0.000000027881 -1708.05427682068 -0.000000072333 -1708.05427682569 -0.000000005013 -1708.05427682632 -0.000000000628 -1708.05427682638 -0.000000000068 -1708.05427682644 -0.000000000050 -1708.05427683 8 1.701382402635e+03 -7.718802428582e+03 2.459371249967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 -100.705570 -100.702659 -18.743961 -14.020952 -9.974245 -9.973762 -9.959598 -9.940708 -9.939360 -9.935534 -9.926881 -9.926853 -9.922133 -9.921210 -9.917076 -9.912374 -9.912070 -9.911288 -9.910993 -9.909876 -9.899726 -9.184512 -9.181609 -7.010565 -7.007669 -6.996492 -6.995928 -6.993640 -6.992969 -0.925033 -0.856426 -0.827540 -0.782102 -0.773809 -0.766885 -0.709577 -0.705862 -0.685959 -0.679644 -0.676455 -0.649663 -0.613447 -0.583486 -0.563128 -0.554368 -0.545743 -0.527584 -0.514801 -0.472530 -0.465218 -0.456312 -0.443057 -0.438183 -0.434087 -0.416486 -0.410005 -0.408081 -0.402778 -0.399084 -0.388665 -0.382651 -0.378566 -0.370997 -0.365380 -0.361602 -0.351169 -0.338772 -0.335540 -0.328078 -0.325375 -0.321080 -0.313054 -0.304880 -0.302760 -0.294365 -0.288298 -0.277422 -0.274262 -0.257727 -0.232443 -0.231234 -0.227678 -0.221246 -0.210597 -0.197150 -0.051842 -0.050111 -0.046792 -0.043169 -0.038729 0.019480 0.056260 0.068848 0.072268 0.078663 0.079887 0.090275 0.092658 0.101430 0.103911 0.116091 0.117823 0.121958 0.126442 0.130691 0.136720 0.141783 0.146138 0.153769 0.157378 0.162692 0.166520 0.172775 0.176120 0.177192 0.184230 0.196773 0.199506 0.202974 0.215895 0.218946 0.231802 0.239201 0.245781 0.252676 0.265377 0.268702 0.272604 0.277718 0.280978 0.285645 0.292138 0.297352 0.305794 0.315272 0.322969 0.327629 0.332822 0.335632 0.336909 0.342345 0.346320 0.352200 0.358065 0.364799 0.365659 0.368764 0.376327 0.384769 0.388265 0.390970 0.395193 0.400332 0.402898 0.412406 0.417604 0.421359 0.430612 0.437769 0.440582 0.450861 0.459312 0.472517 0.480321 0.488053 0.498656 0.503183 0.520938 0.524675 0.531059 0.548379 0.560634 0.570281 0.601017 0.611502 0.616563 0.622850 0.624930 0.636989 0.651682 0.655062 0.670728 0.687948 0.691475 0.705625 0.712923 0.721177 0.736848 0.741277 0.774169 0.790092 0.818134 0.831361 0.854421 0.868917 0.877698 0.890508 0.893933 0.911579 0.917316 0.920802 0.935232 0.942023 0.964992 0.971551 0.989347 0.997669 1.011198 1.021256 1.030775 1.038949 1.053136 1.060439 1.070642 1.090950 1.109269 1.113113 1.135179 1.152598 1.159680 1.166646 1.199759 1.209412 1.215435 1.245882 1.268682 1.300371 1.326167 1.342745 1.388153 1.413671 1.447032 1.496175 1.541886 1.763911 5.857539 5.860723 5.894241 5.900500 5.923142 5.958904 8.748097 8.907724 22.281333 22.323082 22.495953 22.514606 22.537731 22.550637 22.558689 22.587307 22.616335 22.630697 22.634848 22.656290 22.661497 22.681791 22.691673 22.773085 22.774868 31.517263 41.561972 217.643086 217.820486 137.016881 137.016866 29.117663 22.049799 15.956123 15.955620 15.958764 15.957137 15.958777 15.957092 15.954267 15.954785 15.955170 15.954678 15.953470 15.955185 15.955630 15.955889 15.956125 15.954674 15.956926 21.398210 21.398207 20.478796 20.478768 20.497720 20.498024 20.497643 20.498095 2.380214 1.818763 1.942607 1.498268 2.758197 2.081941 1.517418 1.727520 1.719442 1.612485 1.945195 1.748715 1.636226 1.559752 1.552007 1.436727 1.514985 1.594321 1.479420 1.088795 1.198823 1.507497 1.247299 1.300068 1.226235 1.475160 1.423609 1.350295 1.147584 1.643822 1.472868 1.662121 1.204775 1.238515 1.192115 1.203981 1.347743 1.316152 1.560833 1.047195 1.503549 1.405760 1.211758 1.370185 1.442212 1.991634 1.693203 2.269334 2.080901 2.522522 1.209875 1.408193 1.316713 1.920920 1.967695 1.800076 1.469882 1.628687 1.420150 1.402297 2.644557 2.929488 1.572864 1.376475 1.110192 1.266088 1.593583 1.478610 1.381335 1.406758 1.336316 1.005800 1.324352 1.535266 1.287866 1.228800 1.270161 1.310894 1.313395 1.223160 1.386285 1.262899 1.213755 1.314229 1.173702 1.449072 1.317571 1.356244 1.574640 1.373570 1.310685 1.162399 1.405170 1.219828 1.332741 1.472243 1.357015 1.684344 1.301446 1.714334 1.575550 1.428795 1.530901 1.454368 1.475149 1.697153 1.631215 1.531864 1.846641 1.634007 1.487403 1.920214 1.784654 1.875308 1.769065 2.182877 2.043804 1.781863 1.705613 1.720401 1.939396 1.912883 1.714912 1.808167 1.902271 1.931423 2.146486 1.912588 1.985666 2.137710 2.255042 2.020892 1.937397 1.966727 2.062101 2.028882 1.929613 1.706317 2.563586 2.402533 2.050707 2.019833 2.216347 2.410962 2.290452 3.189475 2.849231 2.007502 2.762367 2.392347 2.999267 2.061669 2.938212 2.375418 2.458506 2.444225 2.787755 3.194345 2.559245 2.660727 2.555761 2.361246 2.532976 2.821554 2.853146 2.970677 2.824970 2.884762 2.820493 2.927795 2.896816 2.889679 2.980597 2.887388 2.898762 2.833839 2.826328 2.848364 2.952339 3.001210 2.864560 2.860299 3.115700 2.754335 2.876976 2.664270 2.733036 3.113252 2.836881 2.835997 2.932933 2.672686 2.809359 3.331261 2.874004 2.801613 2.763136 3.025117 2.847786 2.804640 2.972249 2.886043 3.127178 3.016649 3.729577 4.985493 16.525681 16.519863 16.515814 16.577208 16.579472 16.513063 34.830782 34.908492 57.406587 57.406934 57.407407 57.409123 57.409298 57.406557 57.408644 57.402887 57.395721 57.391916 57.394507 57.383630 57.390133 57.396226 57.397899 57.382169 57.383487 80.071287 105.846340 561.849291 562.042774 1.701382402635D+03 PT6451.800S 2018-01-10T10:26:09.000+01:00 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 Cl O N 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 H 0.025462 0.029371 -0.474131 -0.128996 -0.474684 -0.183806 -0.548520 -0.331474 0.486021 0.519812 -0.691003 -0.359731 -0.446251 -0.467499 -0.426354 -0.103964 -0.204423 -0.221503 -0.224285 -0.158455 -0.238816 0.257418 0.238665 0.222220 0.213640 0.215561 0.208029 0.198663 0.214879 0.231479 0.219047 0.311481 0.240392 0.381951 0.245685 0.269815 0.253966 0.230926 0.233825 0.235588 0.00000 -9.97376 -9.95960 -9.94071 -9.93936 -9.93553 -9.92688 -9.92685 -9.92213 -9.92121 -9.91708 -9.91237 -9.91207 -9.91129 -9.91099 -9.90988 -9.89973 -9.18451 -9.18161 -7.01057 -7.00767 -6.99649 -6.99593 -6.99364 -6.99297 -0.92503 -0.85643 -0.82754 -0.78210 -0.77381 -0.76688 -0.70958 -0.70586 -0.68596 -0.67964 -0.67645 -0.64966 -0.61345 -0.58349 -0.56313 -0.55437 -0.54574 -0.52758 -0.51480 -0.47253 -0.46522 -0.45631 -0.44306 -0.43818 -0.43409 -0.41649 -0.41000 -0.40808 -0.40278 -0.39908 -0.38866 -0.38265 -0.37857 -0.37100 -0.36538 -0.36160 -0.35117 -0.33877 -0.33554 -0.32808 -0.32538 -0.32108 -0.31305 -0.30488 -0.30276 -0.29437 -0.28830 -0.27742 -0.27426 -0.25773 -0.23244 -0.23123 -0.22768 -0.22125 -0.21060 -0.19715 -0.05184 -0.05011 -0.04679 -0.04317 -0.03873 0.01948 0.05626 0.06885 0.07227 0.07866 0.07989 0.09028 0.09266 0.10143 0.10391 0.11609 0.11782 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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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74384 1.22401 0.97477 1.00997 1.09177 0.92209 1.80341 1.78789 1.79609 0.22720 0.22859 0.22807 0.93259 0.73292 0.83610 0.95860 0.68366 0.84177 0.74384 1.22401 0.97472 1.01009 1.09120 0.92126 1.78757 1.79713 1.80271 0.22860 0.22776 0.22750 0.72926 0.85176 0.92104 0.67232 0.84794 0.95896 1.13234 0.85945 0.94118 0.93324 1.03352 1.31300 1.09348 0.25655 0.52426 0.38763 1.15943 0.83089 0.82483 0.77348 0.90077 0.91724 1.17961 0.08302 0.08974 0.44164 1.17435 0.81412 0.73171 0.64783 0.78723 0.94702 0.89266 0.03267 0.22871 0.16770 1.17441 0.81398 0.73693 0.62350 0.86256 0.92691 0.76800 0.04783 0.19113 0.05327 1.17431 0.81409 0.72846 0.70160 0.86212 0.87318 0.90624 0.14594 0.08881 0.21682 1.17434 0.81423 0.73308 0.61863 0.92468 0.77751 0.92242 0.12128 0.05845 0.14962 1.17440 0.81390 0.75746 0.40706 0.88351 0.86480 0.83715 -0.10914 -0.11330 -0.00830 1.17440 0.81396 0.75585 0.39244 0.76916 0.89565 0.91772 0.22191 -0.16169 -0.26660 1.17424 0.81435 0.72568 0.68672 0.89042 0.91486 0.90477 0.16821 0.21001 0.19552 1.17436 0.81396 0.75116 0.55855 0.89606 0.86344 0.86206 0.13005 0.09545 0.22267 1.17436 0.81406 0.74966 0.55242 0.88228 0.89442 0.84431 0.09363 0.22875 0.20091 1.17440 0.81405 0.75187 0.55557 0.76192 0.91799 0.93031 0.25732 0.07648 0.21004 1.17439 0.81401 0.75292 0.54929 0.75695 0.93155 0.92290 0.24103 0.10030 0.11429 1.17446 0.81391 0.74111 0.67741 0.92397 0.79315 0.82803 -0.02046 0.05814 0.07149 1.17438 0.81408 0.75392 0.51276 0.91048 0.85978 0.84510 0.14175 0.01333 0.17759 1.17442 0.81415 0.75594 0.52107 0.75231 0.92478 0.92547 0.24318 0.07362 0.03527 1.17442 0.81414 0.75590 0.52706 0.75005 0.91515 0.93836 0.24376 -0.02061 0.13438 1.17445 0.81395 0.74164 0.67698 0.79188 0.86752 0.88693 -0.01784 0.07070 0.10270 1.17443 0.81417 0.75594 0.53746 0.75217 0.93802 0.91064 0.24282 0.12771 -0.01634 0.51196 0.22240 0.51271 0.27426 0.51680 0.27891 0.51333 0.27787 0.51415 0.26414 0.51775 0.26081 0.51289 0.28929 0.51239 0.27331 0.50854 0.26210 0.50864 0.27052 0.50344 0.18663 0.51480 0.24686 0.46107 0.17080 0.51631 0.25059 0.51532 0.25269 0.51130 0.23364 0.51583 0.25617 0.51573 0.25425 0.51551 0.25327 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 Cl O N 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 H -0.023337 -0.017654 -0.474657 -0.200658 -0.424022 -0.198524 -0.511574 -0.294248 0.492454 0.487201 -0.684766 -0.367766 -0.434815 -0.449941 -0.357622 -0.061199 -0.203182 -0.220197 -0.232605 -0.108910 -0.237016 0.265635 0.213036 0.204294 0.208803 0.221712 0.221437 0.197820 0.214292 0.229367 0.220843 0.309931 0.238341 0.368133 0.233103 0.231986 0.255066 0.228001 0.230019 0.231219 0.00000 1.64293841e+00 1.34365519e+00 1.42534284e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1759 3.4152 3.6229 6.4983 -147.8891 -128.3079 -138.3296 -6.1571 -6.1604 4.7340 -9.7136 9.8677 -0.1541 -6.1571 -6.1604 4.7340 197.6733 76.9222 72.7005 92.7661 78.8682 39.2146 71.8878 10.5414 30.6178 -0.0084 -8759.7764 -3259.3493 -1043.3655 -685.1400 -488.8446 -689.2780 -169.7972 -367.0060 -160.9315 -1958.3331 -1534.2701 -741.8298 -36.2975 -138.0323 -245.9622 0 -1708.0542768 3.926E-9 1.283E-5 -7.2218186,7.3363638,-0.1145452,-4.5776718,-4.5801059,3.5196049 C01 [X(C17H19Cl2N1O1)] 1.6429384 1.3436552 1.4253428 @ 0.000000216 -0.000006910 -0.000000350 0.000001102 -0.000001508 -0.000000586 0.000075836 0.000004884 0.000015382 0.000003375 0.000003176 0.000005964 -0.000005972 0.000023519 -0.000037567 0.000008368 0.000010362 0.000036500 -0.000009737 0.000005281 -0.000016772 -0.000013776 -0.000034908 -0.000013024 0.000004268 0.000000641 0.000003246 -0.000000724 -0.000004599 -0.000000022 0.000004030 0.000011284 0.000004813 0.000004433 -0.000011162 -0.000001503 0.000012057 0.000006899 -0.000004396 0.000004164 0.000006366 0.000007649 -0.000000357 0.000005392 0.000001979 0.000004894 0.000007232 0.000001474 -0.000005320 -0.000001972 0.000003137 0.000001949 -0.000001483 -0.000001742 0.000002232 0.000000121 -0.000004876 -0.000004913 -0.000000418 0.000004647 -0.000001035 -0.000004249 0.000004340 0.000006467 0.000001830 -0.000000752 -0.000015333 -0.000003283 0.000006153 -0.000009588 -0.000007984 -0.000000244 -0.000001748 0.000003189 0.000004478 0.000000851 -0.000002987 0.000000980 0.000005821 -0.000001472 -0.000001757 0.000001497 0.000003033 0.000003660 0.000002251 0.000005435 0.000001384 -0.000001808 -0.000001404 -0.000005848 -0.000003828 -0.000003528 -0.000003870 0.000001248 -0.000000329 -0.000004257 0.000001658 0.000001826 0.000000048 -0.000078704 -0.000008191 -0.000011436 0.000000070 -0.000000884 -0.000000533 0.000003888 -0.000001623 -0.000000152 0.000001436 0.000003021 0.000002181 0.000000008 -0.000001530 0.000003005 -0.000000818 -0.000001540 -0.000000669 0.000001539 -0.000001528 -0.000000666 305.0939999999998 AuxInfo=1/0/N:11,8,21,18,19,14,15,13,17,12,7,5,10,9,20,16,6,2,1,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40ClClONCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s6;s7;s8;s9;s9;s10;s10;s1s12;s13;s14;s15;s2s16s17;s18s19;s5;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s3;s14;s15;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000237144 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H19Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.0939999999998 0 1 AuxInfo=1/0/N:11,8,21,18,19,14,15,13,17,12,7,5,10,9,20,16,6,2,1,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40ClClONCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s6;s7;s8;s9;s9;s10;s10;s1s12;s13;s14;s15;s2s16s17;s18s19;s5;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s3;s14;s15;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10387.inp" -scrdir="/scratch/" chk=000237144-Freq.chk nprocshared=4 mem=3GB #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 000237144 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 35 16 14 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 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000113 0.000039 0.100326 0.026772 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.241661e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1849.9945170844 264 604 264 85 85 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 0 305.0939999999998 AuxInfo=1/0/N:11,8,21,18,19,14,15,13,17,12,7,5,10,9,20,16,6,2,1,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40ClClONCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s6;s7;s8;s9;s9;s10;s10;s1s12;s13;s14;s15;s2s16s17;s18s19;s5;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s3;s14;s15;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.293240 0.000000 5.273567 6.834502 0.000000 7.146946 8.259981 2.656461 0.000000 6.098820 6.859270 2.438730 1.488893 0.000000 5.313454 6.164933 1.455800 2.485764 1.569239 0.000000 7.773214 9.015887 3.846612 1.495174 2.491280 3.784873 0.000000 8.308667 9.158158 3.446739 1.494971 2.486481 3.161882 2.489562 0.000000 4.102801 4.644039 2.451613 3.811039 2.549731 1.521400 4.895531 4.608308 0.000000 7.062989 8.676455 3.990162 2.523537 3.072890 4.178319 1.523457 3.841504 4.985636 0.000000 9.253800 10.419794 4.089726 2.535708 3.828015 4.274447 3.157358 1.539502 5.789973 4.397518 0.000000 2.778182 4.130649 2.784040 4.583284 3.478912 2.543136 5.471987 5.609555 1.413186 5.171937 6.637824 0.000000 4.626796 4.100085 3.757465 4.686176 3.283523 2.551685 5.748085 5.261442 1.416727 5.989490 6.592125 2.443016 0.000000 7.190258 8.635683 5.072744 3.655829 3.825473 5.045731 2.553401 4.954368 5.548953 1.416273 5.665006 5.632758 6.383482 0.000000 6.680197 8.771836 3.678507 3.091228 3.695173 4.337455 2.556533 4.397039 5.120394 1.418612 4.654130 5.020788 6.339159 2.440238 0.000000 1.814284 2.821178 4.183909 5.892039 4.672472 3.837125 6.688637 6.921161 2.443535 6.279475 8.015608 1.407957 2.812768 6.511116 6.161587 0.000000 4.123517 2.780381 4.891620 5.976493 4.533710 3.849675 6.919033 6.646767 2.454931 6.970126 7.982170 2.826545 1.410429 7.171283 7.278094 2.441531 0.000000 6.963204 8.698828 5.758986 4.845187 4.896953 5.897401 3.857330 6.225567 6.171998 2.460864 6.856260 5.937569 7.063973 1.414532 2.823478 6.634675 7.659305 0.000000 6.431465 8.831136 4.571582 4.429435 4.791054 5.298238 3.855589 5.786880 5.784584 2.458287 6.042575 5.355323 7.019590 2.820051 1.411151 6.287815 7.755640 2.444943 0.000000 2.813560 1.813529 5.062261 6.489288 5.107990 4.351732 7.330133 7.370004 2.830768 7.096258 8.610570 2.447209 2.440427 7.227662 7.200652 1.411180 1.410714 7.463284 7.433488 0.000000 6.580031 8.795693 5.546601 5.160943 5.307288 6.008870 4.368582 6.578133 6.280262 2.845284 7.018858 5.807899 7.360658 2.448604 2.450161 6.525597 7.939472 1.412876 1.415542 7.563516 0.000000 5.550741 6.486215 2.813042 2.107480 1.103645 2.182753 2.534568 3.401532 2.654068 2.569521 4.632668 3.215025 3.454915 3.038572 3.237023 4.287154 4.473559 3.966508 4.116281 4.820487 4.428243 0.000000 6.677151 6.920068 3.396671 2.180686 1.113001 2.219516 3.011406 2.679896 2.932270 3.811019 4.195282 4.080353 3.173993 4.342656 4.659437 5.100360 4.413934 5.502118 5.751518 5.241281 6.116983 1.796563 0.000000 6.101063 6.613438 2.110404 2.893806 2.202934 1.113763 4.337429 3.018730 2.151831 5.012555 4.103010 3.353820 2.723402 5.941977 5.227280 4.533715 4.097125 6.899014 6.288139 4.834879 7.052722 3.086161 2.461694 0.000000 8.230149 9.131249 4.641506 2.160207 2.758665 4.263333 1.116010 2.856277 5.238829 2.168393 3.742022 5.937393 5.856557 2.621386 3.467525 7.045526 6.979888 4.034187 4.626518 7.510097 4.855817 2.759478 2.876416 4.739189 0.000000 8.679676 10.051497 4.408820 2.100829 3.412036 4.549692 1.105568 2.582691 5.799495 2.158046 2.692893 6.372870 6.693223 3.236821 2.873750 7.645965 7.917623 4.452373 4.192098 8.338583 4.838300 3.596163 3.906819 4.968803 1.782610 0.000000 8.030390 8.676077 3.195047 2.106302 2.541006 2.723895 3.408044 1.105185 4.137817 4.624895 2.162271 5.266395 4.668773 5.715120 5.067621 6.543768 6.078771 6.932504 6.403817 6.891616 7.230156 3.613845 2.618176 2.229520 3.744738 3.642892 0.000000 8.977789 9.552205 4.413378 2.156648 2.914236 3.877775 2.693270 1.116416 5.187687 4.183856 2.191172 6.283051 5.619857 5.079394 5.016565 7.512563 6.971614 6.446674 6.393260 7.814349 7.010451 3.757269 2.713442 3.693808 2.614057 2.778672 1.782415 0.000000 9.760739 11.062536 4.748389 2.868172 4.310337 5.004448 2.934492 2.211216 6.487120 4.122193 1.104530 7.240267 7.337323 5.335619 4.428067 8.613532 8.698940 6.512238 5.787428 9.266980 6.705899 4.935133 4.701845 5.001646 3.496934 2.131073 3.102789 2.566193 0.000000 8.831462 10.248097 3.590341 2.782223 4.008937 4.117163 3.561339 2.185371 5.620799 4.521264 1.104197 6.313942 6.576954 5.892903 4.440712 7.717057 7.938257 6.940496 5.752679 8.437374 6.884260 4.764084 4.593990 3.995588 4.367701 3.156242 2.518108 3.109970 1.789460 0.000000 10.101545 11.083995 4.898487 3.479622 4.623168 4.967880 4.140826 2.180585 6.469546 5.460119 1.105250 7.425885 7.132591 6.682349 5.759164 8.783576 8.541696 7.913897 7.146383 9.281109 8.117390 5.526984 4.808323 4.571332 4.564227 3.651244 2.479723 2.522711 1.780065 1.790541 0.000000 2.916834 5.004978 2.384063 4.418689 3.615500 2.726840 5.222036 5.539668 2.163395 4.757188 6.368011 1.093085 3.427478 5.339162 4.334408 2.184031 3.919390 5.536996 4.569896 3.443968 5.181246 3.299944 4.448144 3.640153 5.858804 6.025635 5.317614 6.331874 6.895501 5.915686 7.231341 0.000000 5.723002 4.947687 4.142130 4.629448 3.298514 2.767234 5.743314 4.922737 2.185593 6.245559 6.308944 3.440311 1.096377 6.682437 6.749624 3.909000 2.167535 7.533577 7.588981 3.428907 7.952940 3.721570 2.874291 2.572621 5.730434 6.633452 4.241299 5.132779 7.099267 6.429333 6.713485 4.336188 0.000000 6.039243 7.656085 1.013823 1.921573 2.261062 1.945510 3.018954 2.789579 3.199840 3.270670 3.286475 3.595754 4.446198 4.502547 2.987968 5.000798 5.648113 5.298643 4.083029 5.876010 5.127838 2.671222 3.288127 2.538915 3.924233 3.457669 2.832262 3.794939 3.823827 2.818863 4.208113 3.127735 4.703570 0.000000 7.744146 8.802389 5.648904 3.903938 3.961497 5.360508 2.754115 5.038340 5.833505 2.177235 5.890930 6.097988 6.457787 1.097391 3.435490 6.911230 7.231317 2.178466 3.917435 7.437537 3.441129 3.243983 4.197689 6.160796 2.351199 3.469613 5.807705 4.924974 5.554196 6.300066 6.818636 5.979050 6.625520 5.096916 0.000000 6.888383 9.043226 3.196989 2.908472 3.736306 4.114956 2.756691 4.012707 5.092282 2.177780 4.015320 5.062546 6.383055 3.433707 1.096362 6.319909 7.422597 3.919838 2.176753 7.395091 3.442973 3.570927 4.764898 4.875928 3.831204 2.840156 4.615854 4.807418 3.879845 3.602220 5.102322 4.300518 6.748469 2.408751 4.341108 0.000000 4.980229 2.885438 5.877173 6.770711 5.312767 4.734580 7.698287 7.318567 3.451182 7.839152 8.706452 3.920368 2.184909 7.966728 8.252730 3.428270 1.093909 8.491990 8.757467 2.166779 8.873440 5.304948 4.999575 4.827651 7.641992 8.701004 6.705469 7.524905 9.442966 8.742420 9.184672 5.013210 2.507612 6.604777 7.910544 8.419766 0.000000 7.365337 8.910527 6.711717 5.756332 5.677502 6.724590 4.731197 7.109360 6.851382 3.450533 7.816903 6.588282 7.608660 2.178970 3.919176 7.114442 8.067948 1.095712 3.439744 7.837398 2.179074 4.693200 6.150611 7.726458 4.709872 5.346553 7.809132 7.222260 7.451575 7.967317 8.849518 6.287340 8.081595 6.306609 2.505698 5.015537 8.824521 0.000000 6.449715 9.140538 4.823393 5.128912 5.517055 5.772852 4.730588 6.419367 6.223909 3.448547 6.517447 5.633757 7.537762 3.915755 2.175350 6.532166 8.232165 3.438497 1.095713 7.788771 2.180164 4.919326 6.546199 6.739082 5.596712 4.960157 6.963264 7.139882 6.301109 6.058375 7.602834 4.708703 8.175878 4.418327 5.013138 2.504274 9.276596 4.346508 0.000000 6.709927 9.078406 6.385112 6.224714 6.298877 6.897422 5.464235 7.652491 7.023956 3.940935 8.068620 6.379317 8.093242 3.442804 3.443105 6.932821 8.536088 2.180330 2.182473 8.006625 1.095656 5.377492 7.108516 7.968930 5.930319 5.912236 8.274564 8.102078 7.750181 7.879173 9.170588 5.722541 8.766907 6.049646 4.347291 4.347996 9.468587 2.513015 2.513262 0.000000 C17H19Cl2NO 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 0 305.0939999999998 AuxInfo=1/0/N:11,8,21,18,19,14,15,13,17,12,7,5,10,9,20,16,6,2,1,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40ClClONCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s6;s7;s8;s9;s9;s10;s10;s1s12;s13;s14;s15;s2s16s17;s18s19;s5;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s3;s14;s15;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3484134 0.1368541 0.1118571 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= 73649 LenC2= 12696 LenP2D= 39343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.51D-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= 251 251 251 252 252 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1707.70028285032 -1707.24798136843 0.452301481889 -1707.75276806460 -0.504786696168 -1708.03276362638 -0.279995561786 -1708.03425609547 -0.001492469087 -1708.05286762955 -0.018611534081 -1708.05395145163 -0.001083822077 -1708.05411646048 -0.000165008857 -1708.05413049337 -0.000014032885 -1708.05433740768 -0.000206914309 -1708.05433893084 -0.000001523164 -1708.05433934233 -0.000000411493 -1708.05434202149 -0.000002679160 -1708.05434209047 -0.000000068976 -1708.05434209109 -0.000000000616 -1708.05434209111 -0.000000000022 -1708.05434209111 -0.000000000001 -1708.05434209 17 1.701382039714e+03 -7.718801901859e+03 2.459371002970e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231322 IEndB= 231322 NGot= 402653184 MDV= 402508463 LenX= 402508463 LenY= 402438326 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 3.36D+02 5.57D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 6.92D+01 1.40D+00. 120 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 4.36D-01 1.19D-01. 120 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 8.72D-04 3.29D-03. 83 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.28D-07 3.49D-05. 8 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.04D-11 2.45D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 3.43D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 574 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.799 -33.991 223.128 12.398 20.069 170.660 353.184 -78.359 405.008 30.568 60.214 347.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5222.700S 2018-01-10T10:48:06.000+01:00 -100.70557 -100.70266 -18.74396 -14.02097 -9.97425 -9.97377 -9.95960 -9.94071 -9.93937 -9.93553 -9.92689 -9.92686 -9.92213 -9.92122 -9.91709 -9.91238 -9.91208 -9.91129 -9.91099 -9.90987 -9.89973 -9.18451 -9.18161 -7.01057 -7.00767 -6.99649 -6.99593 -6.99364 -6.99297 -0.92503 -0.85643 -0.82755 -0.78210 -0.77381 -0.76689 -0.70958 -0.70586 -0.68596 -0.67964 -0.67646 -0.64966 -0.61345 -0.58349 -0.56313 -0.55437 -0.54574 -0.52758 -0.51480 -0.47253 -0.46522 -0.45632 -0.44306 -0.43819 -0.43409 -0.41649 -0.41000 -0.40808 -0.40278 -0.39908 -0.38866 -0.38265 -0.37857 -0.37100 -0.36538 -0.36160 -0.35117 -0.33878 -0.33554 -0.32808 -0.32538 -0.32108 -0.31306 -0.30488 -0.30276 -0.29437 -0.28830 -0.27742 -0.27426 -0.25773 -0.23244 -0.23124 -0.22768 -0.22124 -0.21060 -0.19716 -0.05185 -0.05011 -0.04679 -0.04317 -0.03874 0.01948 0.05627 0.06884 0.07227 0.07866 0.07989 0.09028 0.09266 0.10142 0.10391 0.11609 0.11782 0.12195 0.12645 0.13069 0.13672 0.14178 0.14614 0.15377 0.15738 0.16269 0.16652 0.17277 0.17611 0.17719 0.18423 0.19678 0.19950 0.20297 0.21589 0.21894 0.23179 0.23918 0.24577 0.25266 0.26537 0.26870 0.27259 0.27772 0.28097 0.28564 0.29213 0.29735 0.30578 0.31525 0.32296 0.32761 0.33282 0.33562 0.33691 0.34235 0.34631 0.35221 0.35807 0.36479 0.36564 0.36876 0.37633 0.38474 0.38823 0.39094 0.39519 0.40029 0.40283 0.41237 0.41760 0.42136 0.43056 0.43777 0.44058 0.45084 0.45929 0.47250 0.48031 0.48805 0.49865 0.50317 0.52092 0.52466 0.53104 0.54837 0.56063 0.57025 0.60101 0.61150 0.61657 0.62284 0.62491 0.63698 0.65167 0.65506 0.67074 0.68792 0.69146 0.70560 0.71292 0.72120 0.73684 0.74128 0.77417 0.79008 0.81815 0.83135 0.85442 0.86891 0.87768 0.89050 0.89393 0.91158 0.91732 0.92079 0.93522 0.94203 0.96500 0.97155 0.98934 0.99768 1.01119 1.02125 1.03078 1.03893 1.05311 1.06042 1.07063 1.09095 1.10925 1.11311 1.13518 1.15258 1.15968 1.16664 1.19976 1.20938 1.21543 1.24587 1.26868 1.30037 1.32616 1.34272 1.38815 1.41367 1.44703 1.49616 1.54187 1.76390 5.85751 5.86072 5.89424 5.90049 5.92313 5.95887 8.74809 8.90772 22.28133 22.32308 22.49595 22.51460 22.53773 22.55064 22.55868 22.58731 22.61633 22.63069 22.63485 22.65629 22.66149 22.68179 22.69167 22.77308 22.77486 31.51724 41.56197 217.64309 217.82049 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 Cl O N 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 H -0.023347 -0.017627 -0.474628 -0.200706 -0.423846 -0.198730 -0.511570 -0.294434 0.492575 0.487142 -0.684659 -0.367934 -0.434835 -0.449972 -0.357625 -0.061109 -0.203090 -0.220222 -0.232605 -0.109000 -0.236998 0.265623 0.213028 0.204323 0.208782 0.221729 0.221476 0.197858 0.214280 0.229351 0.220836 0.309952 0.238335 0.368176 0.233123 0.232053 0.255055 0.227997 0.230032 0.231212 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 N C C C C C C C C C C C C C C C C C -0.023347 -0.017627 -0.106453 -0.200706 0.054805 0.005593 -0.081059 0.124899 0.492575 0.487142 -0.020192 -0.057982 -0.196501 -0.216849 -0.125573 -0.061109 0.051965 0.007775 -0.002573 -0.109000 -0.005786 0.00000 2.06638504e+00 -9.58147760e-01 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