Gaussian 09 GINC-KIMIK2069 CBGUSER 000155696 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 371.6187999999998 0 1 AuxInfo=1/0/N:19,20,24,25,22,23,26,21,11,13,12,15,16,14,18,17,1,4,6,5,8,9,10,2,3,7/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,22.1,23.1/rA:45ClOOOOOOOO1O1CCCCCC3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s5s11;s6s11;s2s3s12;s2s13;s8s9s15;s7;s3s10s17;s17;s17;s7;s21;s21;s22;s23;s1s24s25;s11;s12;s13;s14;s15;s4;s5;s6;s19;s19;s19;s20;s20;s20;s8;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31740.inp" -scrdir="/scratch/" chk=000155696.chk nprocshared=4 mem=3GB #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 000155696 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 35 16 16 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R44 R45 R46 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 15 15 17 17 17 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 14 15 14 18 11 32 12 33 13 34 17 21 16 41 16 18 12 13 27 14 28 15 29 30 16 31 18 19 20 35 36 37 38 39 40 22 23 24 42 25 43 26 44 26 45 1.7207 1.4254 1.423 1.4272 1.3673 1.4284 0.9727 1.4275 0.9725 1.4266 0.9725 1.4212 1.3706 1.3555 0.9809 1.2221 1.2253 1.5289 1.529 1.0971 1.5289 1.0972 1.5236 1.0969 1.0988 1.4944 1.097 1.5262 1.5278 1.5255 1.097 1.0951 1.0957 1.0953 1.0962 1.0962 1.3901 1.3902 1.3949 1.0848 1.3949 1.0857 1.3949 1.087 1.3948 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 14 11 12 13 17 16 4 4 4 12 12 13 5 5 5 11 11 14 6 6 6 11 11 15 2 2 2 3 3 12 2 2 2 13 13 16 8 8 9 7 7 7 18 18 19 3 3 10 17 17 17 35 35 36 17 17 17 38 38 39 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108.1583 111.7082 110.6775 111.6015 108.4398 108.1361 106.0538 119.6643 119.6453 120.6903 119.648 121.2438 119.0756 119.6508 121.1496 119.1821 120.0121 119.1721 120.8144 120.0066 119.1902 120.8024 120.0005 120.0073 119.9922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 15 15 15 14 14 14 18 18 18 14 14 32 32 32 33 33 33 34 34 34 21 21 21 17 17 41 41 4 4 4 13 13 13 27 27 27 4 4 4 12 12 12 27 27 27 5 5 5 11 11 11 28 28 28 6 6 6 11 11 11 29 29 29 2 2 13 13 31 31 7 7 19 19 20 20 7 7 7 18 18 18 20 20 20 7 7 7 18 18 18 19 19 19 7 7 23 23 7 7 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 11 11 11 11 11 11 11 11 11 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 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 14 14 14 15 15 15 14 14 14 18 18 11 11 11 12 12 12 13 13 13 17 17 17 21 21 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 3 12 30 13 16 31 2 12 30 10 17 12 13 27 11 14 28 11 15 29 18 19 20 22 23 9 15 5 14 28 5 14 28 5 14 28 6 15 29 6 15 29 6 15 29 2 3 30 2 3 30 2 3 30 2 16 31 2 16 31 2 16 31 8 9 8 9 8 9 3 10 3 10 3 10 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 1 25 1 25 1 24 1 24 179.0562 -62.086 60.1552 62.5294 -178.4125 -63.3178 -59.2722 -179.595 60.9904 0.0148 -178.2536 179.4387 57.9601 -61.4443 -57.1493 -178.4916 62.5234 -61.1055 59.7824 179.9814 -59.9983 61.0218 -178.7905 89.9942 -89.8976 0.0072 179.8884 72.3598 -168.1071 -45.2115 -168.2241 -48.691 74.2045 -44.3508 75.1823 -161.9221 -71.6143 168.7458 45.6284 168.0856 48.4457 -74.6717 44.7297 -74.9102 161.9723 174.7176 -65.3464 52.559 54.5386 174.4745 -67.6201 -68.4036 51.5323 169.4378 -174.5101 71.1493 -50.637 -54.6496 -168.9902 69.2236 67.7426 -46.598 -168.3843 177.3325 -2.7875 -63.532 116.3481 61.1496 -118.9704 -62.1993 119.5067 178.2813 -0.0127 56.0263 -122.2678 170.1539 -71.4907 50.8566 -69.2937 49.0617 171.4089 51.7968 170.1522 -67.5005 175.4777 -63.5816 54.2808 56.0576 176.9983 -65.1393 -66.0541 54.8866 172.749 -179.8986 2.1977 -0.0079 -177.9117 179.9048 -1.6287 0.0141 178.4807 0.0018 -179.5736 177.9511 -1.6242 -0.0141 179.674 -178.511 1.1771 -179.9942 -0.0019 -0.426 179.5664 -179.9996 0.0081 0.3174 -179.6749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 270 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 45 45 45 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= 19701 NPrTT= 100283 LenC2= 16589 LenP2D= 51107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.84D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00296 0.00376 0.00417 0.00566 0.00724 0.00868 0.01044 0.01209 0.01300 0.01593 0.01694 0.02089 0.02156 0.02157 0.02158 0.02167 0.02183 0.02192 0.02228 0.02321 0.02346 0.02695 0.03110 0.03339 0.03725 0.04440 0.04663 0.04831 0.04934 0.05088 0.05413 0.05454 0.05574 0.05667 0.05723 0.05845 0.05884 0.06185 0.06285 0.06539 0.06775 0.06894 0.07284 0.07934 0.08519 0.09730 0.10613 0.11210 0.11555 0.14767 0.14948 0.15786 0.15889 0.15968 0.15998 0.15998 0.16002 0.16029 0.16041 0.16055 0.16068 0.16161 0.16269 0.16383 0.16894 0.17340 0.17926 0.18701 0.19282 0.20193 0.21151 0.22435 0.22847 0.23234 0.23475 0.24703 0.25007 0.25239 0.25575 0.26404 0.28292 0.28511 0.29017 0.29180 0.29683 0.30098 0.30959 0.31040 0.31795 0.33790 0.33852 0.34012 0.34030 0.34058 0.34112 0.34134 0.34171 0.34211 0.34243 0.34321 0.35111 0.35153 0.35308 0.35337 0.35608 0.37746 0.39655 0.39910 0.41333 0.41732 0.42185 0.42521 0.42969 0.43781 0.46457 0.46598 0.47410 0.47689 0.48127 0.51127 0.51427 0.51965 0.52672 0.52908 0.54390 0.59563 0.92948 0.94709 RFO step: Lambda=-2.25326720D-08. 1 2 0.00099789 0.00000049 0.00000027 0.00000002 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 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.45654 2.79312 2.76304 2.72991 2.67630 2.76361 1.87399 2.75512 1.87539 2.75943 1.87961 2.83790 2.69353 2.67430 1.88103 2.34027 2.35302 2.90880 2.90547 2.10391 2.89453 2.09630 2.95011 2.09809 2.09639 2.88780 2.10660 2.92656 2.90403 2.90801 2.08447 2.08353 2.08483 2.08665 2.08447 2.08003 2.67408 2.67293 2.67062 2.06583 2.66976 2.06804 2.66003 2.06595 2.66237 2.06691 1.96892 2.03268 1.88179 1.87035 1.88977 2.07374 1.91717 1.84717 1.94480 1.91990 1.97407 1.90108 1.87665 1.92346 1.87654 1.94747 1.89831 1.90871 1.90847 1.82860 1.97482 1.94797 1.88735 1.92138 1.90157 1.81909 1.91787 1.92132 1.90734 1.93207 1.96092 1.91079 1.84508 1.94697 1.98880 1.88717 1.88586 2.13433 1.91699 2.23186 1.91971 1.93540 1.80563 1.91325 1.91715 1.97028 2.14438 1.93367 2.20497 1.92595 1.94578 1.90458 1.88039 1.90190 1.90462 1.93335 1.89960 1.92273 1.90099 1.90170 1.90516 2.11864 2.05625 2.10399 2.08948 2.11888 2.07441 2.09444 2.08192 2.10674 2.07643 2.08653 2.12014 2.07163 2.10710 2.10446 2.07909 2.07380 2.13026 -3.13015 -1.08812 1.08051 1.08570 -3.04811 -1.00241 -1.52714 2.70673 0.53804 -0.10814 3.05182 3.12208 0.96949 -1.11007 -0.93550 -3.00198 1.18859 -3.03535 -0.98334 1.16897 -1.16406 0.95514 3.07206 1.35797 -1.88280 0.02698 -3.10994 1.13956 -3.09055 -1.00737 -3.00963 -0.95655 1.12663 -0.92405 1.12903 -3.07097 -1.14173 3.03060 0.95495 3.06298 0.95212 -1.12353 0.96341 -1.14745 3.06008 3.05877 -1.23837 0.91329 0.97614 2.96218 -1.16934 -1.10719 0.87885 3.03052 -2.99934 1.22207 -0.87485 -0.98201 -3.04379 1.14247 1.10616 -0.95562 -3.05254 -2.88192 0.26468 -0.78283 2.36377 1.31482 -1.82176 -1.00156 2.15919 -3.13394 0.02680 0.97480 -2.14764 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0.00001 0.00003 0.00002 0.00005 -0.00004 -0.00005 0.00000 0.00001 -0.00005 0.00003 -0.00008 0.00003 -0.00003 0.00001 0.00006 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00008 0.00007 -0.00001 0.00001 -0.00006 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00005 0.00003 0.00006 -0.00003 -0.00004 -0.00001 -0.00002 -0.00003 -0.00003 0.00024 0.00009 0.00009 0.00008 0.00005 -0.00025 -0.00026 -0.00030 0.00007 0.00009 0.00015 0.00004 0.00001 0.00002 0.00073 0.00058 0.00003 -0.00008 0.00005 0.00003 0.00004 0.00006 0.00005 0.00005 0.00007 0.00005 0.00006 -0.00002 -0.00005 -0.00001 -0.00002 -0.00006 -0.00001 0.00000 -0.00004 0.00001 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00005 0.00003 0.00002 0.00000 0.00002 0.00000 0.00006 0.00002 0.00000 0.00006 -0.00007 -0.00009 -0.00003 -0.00019 -0.00031 -0.00016 -0.00027 -0.00026 -0.00037 -0.00014 -0.00030 -0.00013 -0.00029 -0.00019 -0.00035 0.00024 0.00023 0.00024 0.00017 0.00016 0.00017 0.00026 0.00025 0.00026 0.00015 0.00014 0.00015 0.00023 0.00023 0.00023 0.00017 0.00017 0.00017 -0.00018 -0.00022 -0.00003 -0.00007 0.00015 0.00010 0.00000 -0.00005 0.00004 0.00000 0.00008 0.00004 0.00001 -0.00002 0.00006 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00005 -0.00007 -0.00009 0.00003 -0.00006 0.00012 -0.00001 0.00005 -0.00001 -0.00001 -0.00001 0.00015 -0.00005 0.00006 -0.00001 0.00000 0.00006 0.00007 -0.00011 -0.00003 -0.00004 -0.00001 0.00007 0.00003 0.00001 -0.00003 0.00003 -0.00012 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00009 -0.00001 0.00003 -0.00004 0.00004 -0.00004 -0.00003 -0.00008 -0.00003 -0.00002 0.00003 -0.00003 0.00012 -0.00001 -0.00001 0.00002 0.00001 -0.00008 0.00007 0.00004 -0.00003 0.00006 0.00013 -0.00016 -0.00004 0.00003 -0.00004 0.00001 0.00005 -0.00004 -0.00001 0.00010 0.00004 0.00002 -0.00007 -0.00005 -0.00004 0.00000 -0.00003 0.00003 -0.00016 0.00003 -0.00003 0.00004 0.00015 -0.00004 0.00001 0.00003 -0.00003 -0.00002 0.00001 -0.00003 -0.00003 0.00004 0.00004 0.00000 -0.00001 0.00004 0.00002 -0.00004 -0.00001 -0.00016 0.00016 -0.00001 0.00003 -0.00013 0.00010 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00030 -0.00024 -0.00027 -0.00003 -0.00004 -0.00005 -0.00027 -0.00026 -0.00026 0.00031 0.00008 0.00034 0.00037 0.00025 -0.00049 -0.00050 -0.00059 -0.00029 -0.00012 -0.00015 0.00018 0.00015 0.00010 0.00119 0.00104 -0.00005 -0.00005 0.00023 0.00023 0.00027 0.00016 0.00016 0.00020 0.00032 0.00031 0.00035 -0.00047 -0.00052 -0.00046 -0.00037 -0.00042 -0.00036 -0.00043 -0.00049 -0.00042 0.00019 0.00023 0.00022 0.00020 0.00025 0.00023 0.00025 0.00030 0.00028 0.00017 0.00010 0.00023 0.00029 0.00022 0.00034 0.00015 0.00007 0.00020 0.00008 0.00008 0.00019 0.00018 0.00006 0.00005 -0.00054 -0.00079 -0.00050 -0.00075 -0.00059 -0.00083 0.00038 0.00033 0.00037 0.00023 0.00018 0.00022 0.00042 0.00037 0.00041 0.00011 0.00013 0.00014 0.00025 0.00026 0.00027 0.00011 0.00013 0.00013 -0.00013 -0.00021 0.00000 -0.00008 0.00014 0.00007 -0.00001 -0.00008 0.00001 -0.00008 0.00008 -0.00001 0.00001 -0.00004 0.00008 0.00003 0.00001 -0.00001 0.00010 0.00008 -0.00002 0.00000 0.00003 0.00005 3.45649 2.79304 2.76295 2.72994 2.67624 2.76373 1.87399 2.75517 1.87538 2.75942 1.87960 2.83805 2.69349 2.67436 1.88102 2.34027 2.35308 2.90887 2.90536 2.10388 2.89449 2.09630 2.95018 2.09811 2.09641 2.88777 2.10663 2.92644 2.90405 2.90798 2.08448 2.08353 2.08482 2.08665 2.08447 2.08004 2.67408 2.67295 2.67062 2.06584 2.66976 2.06804 2.66003 2.06596 2.66238 2.06692 1.96883 2.03267 1.88182 1.87031 1.88981 2.07370 1.91714 1.84709 1.94477 1.91988 1.97410 1.90105 1.87677 1.92345 1.87654 1.94750 1.89833 1.90863 1.90854 1.82864 1.97479 1.94803 1.88748 1.92122 1.90153 1.81912 1.91784 1.92132 1.90739 1.93203 1.96091 1.91089 1.84512 1.94699 1.98873 1.88712 1.88582 2.13433 1.91696 2.23188 1.91956 1.93543 1.80560 1.91329 1.91729 1.97024 2.14439 1.93370 2.20494 1.92593 1.94579 1.90455 1.88036 1.90194 1.90465 1.93334 1.89959 1.92277 1.90101 1.90166 1.90515 2.11848 2.05641 2.10397 2.08952 2.11874 2.07451 2.09443 2.08195 2.10673 2.07640 2.08657 2.12012 2.07165 2.10709 2.10445 2.07910 2.07380 2.13025 -3.13045 -1.08836 1.08024 1.08567 -3.04814 -1.00246 -1.52741 2.70646 0.53778 -0.10783 3.05189 3.12242 0.96986 -1.10982 -0.93599 -3.00248 1.18800 -3.03564 -0.98346 1.16882 -1.16388 0.95529 3.07216 1.35915 -1.88176 0.02693 -3.10999 1.13979 -3.09032 -1.00710 -3.00947 -0.95640 1.12683 -0.92373 1.12934 -3.07062 -1.14220 3.03008 0.95449 3.06261 0.95170 -1.12389 0.96297 -1.14794 3.05966 3.05896 -1.23814 0.91351 0.97634 2.96243 -1.16911 -1.10694 0.87915 3.03079 -2.99916 1.22217 -0.87463 -0.98172 -3.04358 1.14281 1.10631 -0.95555 -3.05234 -2.88183 0.26476 -0.78264 2.36395 1.31488 -1.82171 -1.00210 2.15840 -3.13445 0.02605 0.97421 -2.14847 3.09540 -1.09899 1.00607 -1.06494 1.02386 3.12892 1.07851 -3.11587 -1.01081 3.11008 -1.08352 1.00474 1.06134 -3.13226 -1.04400 -1.07988 1.00970 3.09796 3.05737 -0.05292 0.01778 -3.09251 -3.05335 0.07484 -0.01021 3.11798 -0.01031 -3.13808 3.10077 -0.02700 -0.00461 3.13731 -3.13261 0.00931 -3.13768 -0.00470 -0.01019 3.12279 -3.13799 0.01218 0.00327 -3.12974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.005840 0.000998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.400609e-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 R44 R45 R46 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 15 15 17 17 17 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 14 15 14 18 11 32 12 33 13 34 17 21 16 41 16 18 12 13 27 14 28 15 29 30 16 31 18 19 20 35 36 37 38 39 40 22 23 24 42 25 43 26 44 26 45 1.8291 1.4781 1.4621 1.4446 1.4162 1.4624 0.9917 1.4579 0.9924 1.4602 0.9946 1.5018 1.4254 1.4152 0.9954 1.2384 1.2452 1.5393 1.5375 1.1133 1.5317 1.1093 1.5611 1.1103 1.1094 1.5282 1.1148 1.5487 1.5367 1.5389 1.1031 1.1026 1.1032 1.1042 1.1031 1.1007 1.4151 1.4145 1.4132 1.0932 1.4128 1.0944 1.4076 1.0933 1.4089 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 14 14 11 12 13 17 16 4 4 4 12 12 13 5 5 5 11 11 14 6 6 6 11 11 15 2 2 2 3 3 12 2 2 2 13 13 16 8 8 9 7 7 7 18 18 19 3 3 10 17 17 17 35 35 36 17 17 17 38 38 39 7 7 22 21 21 24 21 21 25 22 22 26 23 23 26 1 1 24 2 3 4 5 6 7 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 18 32 33 34 21 41 12 13 27 13 27 27 11 14 28 14 28 28 11 15 29 15 29 29 3 12 30 12 30 30 13 16 31 16 31 31 9 15 15 18 19 20 19 20 20 10 17 17 35 36 37 36 37 37 38 39 40 39 40 40 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 24 25 25 112.811 116.4639 107.8186 107.1633 108.2756 118.8167 109.8456 105.8351 111.4291 110.0021 113.1057 108.9238 107.5242 110.2064 107.518 111.582 108.7653 109.3613 109.3475 104.7712 113.149 111.6106 108.1374 110.087 108.9517 104.2264 109.8861 110.0832 109.2826 110.6992 112.3524 109.4804 105.7155 111.5534 113.9498 108.1269 108.0516 122.2879 109.8356 127.8759 109.9915 110.8905 103.4551 109.6212 109.8445 112.8888 122.8637 110.7914 126.3355 110.3487 111.485 109.1244 107.7381 108.9711 109.1264 110.7725 108.8389 110.1641 108.9187 108.9595 109.1576 121.3891 117.8143 120.5495 119.7186 121.4026 118.8549 120.0026 119.2854 120.7075 118.9704 119.5496 121.475 118.6954 120.728 120.5766 119.1231 118.8203 122.0549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 15 15 15 14 14 14 18 18 18 14 14 32 32 32 33 33 33 34 34 34 21 21 21 17 17 41 41 4 4 4 13 13 13 27 27 27 4 4 4 12 12 12 27 27 27 5 5 5 11 11 11 28 28 28 6 6 6 11 11 11 29 29 29 2 2 13 13 31 31 7 7 19 19 20 20 7 7 7 18 18 18 20 20 20 7 7 7 18 18 18 19 19 19 7 7 23 23 7 7 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 11 11 11 11 11 11 11 11 11 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 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 14 14 14 15 15 15 14 14 14 18 18 11 11 11 12 12 12 13 13 13 17 17 17 21 21 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 3 12 30 13 16 31 2 12 30 10 17 12 13 27 11 14 28 11 15 29 18 19 20 22 23 9 15 5 14 28 5 14 28 5 14 28 6 15 29 6 15 29 6 15 29 2 3 30 2 3 30 2 3 30 2 16 31 2 16 31 2 16 31 8 9 8 9 8 9 3 10 3 10 3 10 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 1 25 1 25 1 24 1 -179.3442 -62.3446 61.9086 62.206 -174.6436 -57.4339 -87.4988 155.0839 30.8274 -6.1962 174.8563 178.8821 55.5478 -63.6024 -53.6001 -172.0008 68.1011 -173.9128 -56.341 66.9769 -66.6958 54.7255 176.0158 77.8058 -107.8764 1.5456 -178.1865 65.292 -177.0754 -57.7179 -172.4391 -54.8064 64.551 -52.944 64.6887 -175.9538 -65.4162 173.6405 54.7146 175.4957 54.5524 -64.3735 55.199 -65.7443 175.3299 175.2544 -70.9536 52.3277 55.9285 169.7206 -66.9981 -63.4375 50.3545 173.6358 -171.8493 70.0193 -50.1253 -56.2651 -174.3965 65.4589 63.3785 -54.753 -174.8976 -165.1218 15.1651 -44.8531 135.4338 75.3339 -104.3793 -57.385 123.7125 -179.5618 1.5356 55.8517 -123.0508 177.3312 -62.9863 57.6227 -61.03 58.6524 179.2614 61.7699 -178.5477 -57.9387 178.1878 -62.0888 57.5593 60.7963 -179.4803 -59.8321 -61.879 57.8444 177.4926 175.182 -3.0196 1.0183 -177.1833 -174.9522 4.2839 -0.5845 178.6517 -0.5913 -179.794 177.6561 -1.5466 -0.2651 179.7569 -179.4902 0.5317 -179.7766 -0.2689 -0.5898 178.9178 -179.7927 0.6982 0.1853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 371.6187999999998 AuxInfo=1/0/N:19,20,24,25,22,23,26,21,11,13,12,15,16,14,18,17,1,4,6,5,8,9,10,2,3,7/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,22.1,23.1/rA:45ClOOOOOOOO1O1CCCCCC3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s5s11;s6s11;s2s3s12;s2s13;s8s9s15;s7;s3s10s17;s17;s17;s7;s21;s21;s22;s23;s1s24s25;s11;s12;s13;s14;s15;s4;s5;s6;s19;s19;s19;s20;s20;s20;s8;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.493850 0.000000 7.070985 2.333043 0.000000 9.738198 4.107623 4.790032 0.000000 9.458839 3.652860 2.825813 2.944990 0.000000 9.120404 3.657686 5.509764 2.906600 4.788864 0.000000 5.871496 4.491923 2.838158 7.211381 5.311229 7.983598 0.000000 7.410977 3.510986 5.837920 5.215180 6.376169 2.697331 7.766907 0.000000 5.242102 2.553377 4.653534 5.664993 6.097657 4.120561 5.923918 2.279528 0.000000 6.468986 2.755494 2.302997 6.447728 4.774463 6.184319 3.379780 5.613802 4.250848 0.000000 8.979143 2.873174 3.753621 1.428361 2.412888 2.408390 6.380805 4.348693 4.681524 5.148351 0.000000 8.324621 2.426039 2.391749 2.415784 1.427520 3.757589 4.975000 5.096156 4.739921 4.210344 1.528860 0.000000 8.121037 2.430503 4.186208 2.393479 3.761308 1.426635 6.594032 2.892870 3.436018 5.087268 1.529002 2.526051 0.000000 7.480425 1.425417 1.427215 3.761625 2.396621 4.138765 4.176451 4.692760 3.978751 2.709929 2.523463 1.528923 2.889711 0.000000 7.268238 1.422988 3.615184 3.738276 4.127285 2.398455 5.914327 2.345563 2.413380 3.870669 2.512090 2.874966 1.523649 2.366695 0.000000 6.448213 2.288361 4.612419 4.851067 5.537538 2.981400 6.416568 1.355486 1.222145 4.425759 3.830264 4.203544 2.487074 3.608089 1.494360 0.000000 6.633612 4.217750 2.382987 7.145408 4.942319 7.745014 1.421193 7.557540 5.918042 2.433500 6.134080 4.756392 6.432496 3.708326 5.596118 6.251486 0.000000 6.560840 2.809903 1.367339 6.037211 4.088781 6.321838 2.414372 6.133032 4.695470 1.225342 4.881087 3.664718 5.068953 2.367395 4.133359 4.867607 1.526249 0.000000 6.545744 5.165963 3.719916 8.499130 6.335991 8.767298 2.389955 8.205319 6.464442 2.782159 7.387216 6.107399 7.527658 4.878555 6.477372 6.931203 1.527824 2.512395 0.000000 8.085683 5.048379 2.817315 7.247182 4.632435 8.271421 2.385255 8.509297 7.104583 3.464934 6.352182 4.896094 6.981580 4.138019 6.349682 7.254461 1.525478 2.483794 2.515349 0.000000 4.500933 4.375874 3.417722 7.472136 6.028457 7.881288 1.370565 7.273590 5.210948 3.516484 6.623119 5.383583 6.523985 4.502175 5.743211 5.925100 2.378116 2.890259 2.866731 3.668363 0.000000 3.999907 3.536247 3.260248 6.588177 5.660560 6.818502 2.386788 6.152364 4.072442 3.576307 5.793175 4.743946 5.487462 3.981077 4.791626 4.825620 3.217998 3.081244 3.926592 4.489669 1.390118 0.000000 3.999924 5.522765 4.702868 8.823577 7.386062 9.047087 2.386628 8.139302 5.957836 4.315606 7.942241 6.742159 7.735283 5.768067 6.837179 6.824833 3.217005 3.935566 3.045362 4.505391 1.390200 2.416156 0.000000 2.703125 4.150500 4.482271 7.285512 6.789244 7.114006 3.658449 6.005375 3.777934 4.417315 6.522325 5.708480 5.911726 4.949305 5.166865 4.783293 4.452629 4.222691 4.871849 5.816665 2.407576 1.394863 2.789719 0.000000 2.703157 5.934786 5.619458 9.355600 8.282783 9.271692 3.658431 8.028657 5.760442 5.034673 8.488636 7.452311 8.041684 6.474298 7.105102 6.794867 4.452027 4.881216 4.194386 5.828903 2.407726 2.789845 1.394913 2.415891 0.000000 1.720713 5.346519 5.528662 8.668359 8.023459 8.387191 4.150784 7.026232 4.750953 5.078620 7.860598 7.007370 7.226804 6.126170 6.360655 5.858454 4.955760 4.999809 4.982319 6.383140 2.780220 2.416157 2.416073 1.394906 1.394835 0.000000 9.786250 3.413503 4.183557 2.031728 2.561695 2.573649 6.965265 4.646540 5.268403 5.357814 1.097136 2.168272 2.179871 2.898553 2.897054 4.293664 6.513166 5.211863 7.694053 6.606447 7.306385 6.584970 8.604253 7.354311 9.206264 8.647712 0.000000 7.872450 2.761042 2.586518 2.574233 2.039804 4.215941 4.674207 5.429260 4.803970 4.609811 2.170916 1.097182 2.896048 2.169947 3.373918 4.462399 4.775430 3.896360 6.199041 4.982127 5.004522 4.277991 6.383617 5.228154 7.055580 6.563087 3.062659 0.000000 7.640637 2.773067 4.472159 2.537839 4.212127 2.040606 6.556872 3.119236 3.342013 5.523448 2.163469 2.891872 1.096926 3.390001 2.174517 2.655807 6.631489 5.389228 7.766974 7.261861 6.357464 5.190706 7.553484 5.486161 7.759326 6.835914 3.065498 2.839039 0.000000 8.222461 2.079466 2.053200 4.178830 2.601580 4.293203 4.794887 4.884644 4.478196 2.681408 2.837849 2.171743 3.298707 1.098768 2.637449 3.957992 4.022169 2.634499 5.020374 4.292934 5.219738 4.853244 6.398948 5.800834 7.144357 6.884345 2.785125 3.076156 4.051927 0.000000 7.985377 2.068524 3.946332 4.206025 4.324742 2.634014 6.391157 2.603242 3.088387 3.851984 2.876434 3.321680 2.200023 2.651959 1.097025 2.111184 5.837129 4.314996 6.599442 6.499060 6.327644 5.534111 7.374030 5.963799 7.701675 7.064821 2.840177 4.067298 3.100000 2.446710 0.000000 10.244837 4.634684 5.606217 0.972654 3.794031 2.517639 8.080283 5.071246 5.893972 7.081701 1.953922 3.253552 2.519873 4.457717 3.977926 4.965254 7.980473 6.792149 9.284920 8.129896 8.269369 7.316851 9.595899 7.903134 10.049938 9.283965 2.269743 3.487020 2.705738 4.765470 4.357655 0.000000 10.063089 4.359646 3.696653 2.562383 0.972547 4.905741 6.026450 6.795908 6.673052 5.717914 2.537135 1.952338 4.002583 3.238855 4.675721 6.059478 5.788044 5.004236 7.223198 5.412347 6.731268 6.295848 8.109149 7.386911 8.982497 8.665506 2.713587 2.285356 4.346434 3.498426 4.935273 3.408287 0.000000 9.637924 3.838044 5.581700 3.270559 4.764691 0.972548 8.199403 2.984534 4.521114 6.094113 2.572300 3.911484 1.959903 4.158914 2.551551 3.316072 7.793254 6.325130 8.757591 8.243136 8.189049 7.232388 9.347783 7.609220 9.642174 8.844890 2.321914 4.583610 2.846646 4.058610 2.365697 2.885962 4.946374 0.000000 7.442488 5.497752 4.067641 8.782242 6.475438 8.966026 3.339902 8.456127 6.912003 2.866090 7.599551 6.380648 7.810248 5.095292 6.707256 7.253173 2.168492 2.837788 1.096955 2.701481 3.914287 4.863775 4.111619 5.801636 5.187514 5.940310 7.752944 6.642945 8.189305 4.998053 6.650633 9.535451 7.398964 8.836803 0.000000 5.715043 4.988020 4.023696 8.661001 6.785575 8.606183 2.785640 7.719248 5.872232 2.630398 7.497135 6.339404 7.413684 5.006006 6.238655 6.467407 2.204213 2.724515 1.095060 3.485274 2.722429 3.625485 2.658692 4.307489 3.532816 4.268935 7.845041 6.420746 7.614435 5.185948 6.382540 9.388079 7.685697 8.628539 1.747647 0.000000 6.754171 6.124602 4.548964 9.317405 7.088926 9.745296 2.600318 9.194188 7.357437 3.863519 8.282308 6.933164 8.464551 5.810087 7.474304 7.897009 2.182565 3.471735 1.095654 2.843137 3.109383 4.384859 2.961371 5.287075 4.183070 5.204815 8.633733 6.917635 8.631405 6.016203 7.652965 10.142389 7.928327 9.774797 1.767236 1.774102 0.000000 8.797741 5.225335 3.117669 7.387633 4.644323 8.286609 3.350109 8.580663 7.373946 3.436905 6.404838 5.051451 7.097057 4.215992 6.406953 7.400811 2.182353 2.714084 2.833057 1.095261 4.528593 5.269962 5.320203 6.556628 6.597181 7.132038 6.476814 5.360224 7.532179 4.084490 6.371193 8.219927 5.472669 8.129690 2.577003 3.789407 3.306047 0.000000 8.411362 6.066156 3.845477 8.205142 5.574752 9.330897 2.679458 9.525015 8.010544 4.378625 7.380358 5.896088 8.018439 5.204444 7.399023 8.245270 2.170196 3.448555 2.729234 1.096218 3.981445 5.019864 4.577861 6.308566 5.962991 6.706618 7.660698 5.882993 8.239237 5.389128 7.577084 9.111688 6.284939 9.326666 2.955202 3.785966 2.616657 1.777875 0.000000 8.366685 4.893852 2.561687 6.508150 3.864992 7.861669 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7.995709 7.575186 6.852237 4.643213 4.914153 2.603470 5.069717 6.782577 6.381820 5.870323 5.228921 4.596134 3.780222 5.376674 4.977113 5.776211 6.731612 3.434465 2.171718 3.927891 1.093253 3.457379 2.187145 7.177263 6.302729 5.749573 5.652227 5.123870 8.421102 8.343171 6.559962 6.575048 5.057072 6.341566 7.465055 7.216003 6.749971 4.813276 2.480107 5.021962 0.000000 2.922706 7.288224 7.004157 11.169960 9.911033 10.778698 4.612887 9.205390 6.885178 6.715120 10.047755 9.098689 9.550313 7.908244 8.379170 7.960503 5.609066 6.349691 5.309542 6.760277 3.444479 3.933874 2.184351 3.451586 1.093764 2.179210 10.491220 8.849077 9.327650 8.342939 8.875310 11.835789 10.761308 10.668049 6.317658 4.685675 5.079921 7.627775 6.572025 7.168362 9.153613 5.026216 2.530506 4.357847 0.000000 0.2377070 0.1228737 0.0862932 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= 296 296 296 296 296 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 19701 NPrTT= 100283 LenC2= 16354 LenP2D= 50141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.54D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 295 295 295 295 295 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1755.87654159998 -1755.78065252012 0.095889079854 -1756.22848702443 -0.447834504304 -1756.18759025507 0.040896769358 -1756.41427458765 -0.226684332578 -1756.44650686325 -0.032232275607 -1756.44739127719 -0.000884413936 -1756.44773870073 -0.000347423542 -1756.44775789138 -0.000019190646 -1756.44799785937 -0.000239967994 -1756.44800067968 -0.000002820312 -1756.44799078718 0.000009892501 -1756.44800494897 -0.000014161789 -1756.44800525297 -0.000000304003 -1756.44800525787 -0.000000004897 -1756.44800525805 -0.000000000176 -1756.44800525805 -0.000000000002 -1756.44800525806 -0.000000000012 -1756.44800526 18 1.751455522294e+03 -9.569585781999e+03 3.343090561956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 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. 2.11395737e+00 5.82007303e-01 -6.25319540e-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 41 42 43 44 45 17 8 8 8 8 8 8 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 -0.010956559 -0.045827320 -0.000409749 -0.023101266 0.001032231 0.012736767 0.007598849 -0.001927174 0.020137858 -0.005660065 0.016054280 0.025610354 -0.004871538 0.022170257 -0.014759099 0.025139090 -0.014912774 0.018571516 -0.001142474 0.024962842 0.041531543 0.025418216 -0.006700498 -0.011906957 -0.031965384 -0.017176198 0.006819372 0.009760538 -0.013307691 -0.029285233 -0.013777400 -0.012746390 -0.001702332 0.002713515 0.002390235 0.007137775 -0.002145726 0.009012596 -0.008804426 0.018049405 0.011940835 0.001876322 -0.010096098 -0.003530762 -0.002200670 0.003174259 0.001953716 -0.003344664 -0.005120170 0.015439250 -0.023448209 -0.021828687 0.010598519 -0.002916339 0.001095241 0.002703399 -0.019507261 0.000080596 0.007489289 0.010134159 -0.001622765 -0.010025298 -0.001274176 0.009444815 -0.007240069 0.007057749 -0.014650746 -0.002946337 0.000010864 0.008926865 -0.007175889 0.004399778 -0.012445535 -0.001321054 -0.002280735 0.008249373 0.029507559 -0.000075763 -0.002407313 0.003610697 -0.016503727 -0.004194790 -0.013230074 0.004061865 -0.000569686 -0.001236228 0.002475793 0.005145800 0.003248915 -0.008910766 0.010793947 0.005147007 -0.007311681 0.015316095 -0.008425215 0.001318800 0.010110977 0.006357538 0.012333758 0.007674724 0.004126051 -0.015977370 0.001807164 0.003082832 -0.004164086 0.001366957 -0.004770593 0.000855205 -0.001617220 0.003742305 0.005200699 0.001635221 0.000849592 -0.005298962 -0.006585776 0.000610603 -0.001457937 0.004692813 -0.002808864 0.002358428 -0.004248555 -0.011343020 -0.000626397 0.004460611 0.003408118 -0.000600197 -0.002010869 0.004906518 -0.000707491 0.002887608 -0.004360084 -0.000159038 -0.004524057 -0.003333651 -0.000995340 0.045827320 0.011894810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1756.50605031569 -1756.50608333773 -0.000033022044 -1756.50608307775 0.000000259989 -1756.50608359990 -0.000000522159 -1756.50608361386 -0.000000013953 -1756.50608364136 -0.000000027499 -1756.50608364196 -0.000000000598 -1756.50608364199 -0.000000000037 -1756.50608364184 0.000000000152 -1756.50608364 9 1.749416433164e+03 -9.423606719177e+03 3.271299600970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.692455 -18.856158 -18.824528 -18.811203 -18.810574 -18.789183 -18.786669 -18.782829 -18.778375 -18.775615 -10.080141 -10.043988 -10.032291 -10.010549 -9.991124 -9.987913 -9.981422 -9.978420 -9.958656 -9.958267 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6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S|45 H 1S|2S 0.74383 1.22403 0.97448 1.01057 1.08603 0.92849 1.80140 1.78409 1.80214 0.22748 0.22881 0.22800 0.90546 0.68522 0.90871 0.93911 0.61469 0.98013 1.13242 0.85927 0.94733 0.92755 1.09722 0.97198 1.33739 0.34728 0.19613 0.45063 1.13239 0.85922 0.94982 0.91810 1.00095 1.23226 1.18944 0.17524 0.43663 0.35261 1.13232 0.85949 0.94176 0.92361 1.02052 1.22567 1.19855 0.25655 0.46363 0.43539 1.13234 0.85945 0.94399 0.92806 1.17221 1.01135 1.25784 0.38090 0.30163 0.46006 1.13231 0.85951 0.93938 0.92619 1.06936 1.05188 1.32814 0.37567 0.27023 0.51170 1.13237 0.85934 0.94305 0.92794 1.31137 1.00552 1.09855 0.44683 0.20449 0.36765 1.13234 0.85944 0.94776 0.89365 1.15461 1.02366 1.27331 0.40276 0.25850 0.52306 1.13255 0.85910 0.98161 0.85411 1.09630 1.26834 1.00666 0.22875 0.38782 0.35630 1.13254 0.85911 0.97896 0.85800 1.28351 1.02077 1.07009 0.41557 0.35610 0.22501 1.17440 0.81399 0.73847 0.55888 0.82487 0.86973 0.86604 0.09216 0.12452 0.08864 1.17438 0.81400 0.74196 0.55232 0.88944 0.73718 0.94333 0.06314 0.01310 0.16692 1.17444 0.81403 0.74340 0.54929 0.74969 0.87719 0.92440 0.02712 0.12207 0.17597 1.17451 0.81391 0.75856 0.55808 0.78717 0.71113 0.99212 0.02226 0.01892 0.14971 1.17438 0.81399 0.74325 0.57564 0.79624 0.82778 0.94987 0.03544 0.03275 0.13512 1.17467 0.81384 0.81040 0.24820 0.81475 0.89331 0.71527 0.05064 0.14234 0.17601 1.17454 0.81374 0.74763 0.52032 0.84898 0.83111 0.80663 0.06136 0.00413 0.02184 1.17471 0.81375 0.81111 0.27442 0.86118 0.73020 0.82268 0.04206 0.15509 0.06583 1.17421 0.81427 0.72509 0.70187 0.88992 0.94066 0.89410 0.16805 0.23730 0.16024 1.17422 0.81425 0.72673 0.70517 0.94573 0.85601 0.91826 0.22141 0.13743 0.19882 1.17445 0.81396 0.76951 0.33817 0.93457 0.77789 0.81806 -0.13104 -0.01829 0.20317 1.17437 0.81397 0.75534 0.56224 0.96337 0.89767 0.76082 0.18039 -0.00169 0.22626 1.17439 0.81408 0.75419 0.53869 0.91705 0.92305 0.77640 0.10944 0.10001 0.24526 1.17439 0.81403 0.75407 0.54062 0.91448 0.93413 0.76607 -0.05156 0.12128 0.22877 1.17438 0.81412 0.75356 0.51872 0.94005 0.89873 0.77738 0.13402 -0.03646 0.22770 1.17451 0.81397 0.74871 0.66713 0.93770 0.75895 0.83395 -0.02333 -0.03911 0.24602 0.50999 0.26100 0.50872 0.24217 0.51039 0.24193 0.50659 0.24306 0.50371 0.23932 0.47679 0.15097 0.47825 0.15217 0.46931 0.14744 0.50738 0.25816 0.50759 0.24416 0.50896 0.26749 0.50800 0.27863 0.50797 0.26086 0.50644 0.22938 0.46501 0.12959 0.50630 0.18038 0.51173 0.23953 0.50893 0.20841 0.51178 0.23481 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 44 45 Cl O O O O O O 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 -0.072667 -0.267183 -0.246659 -0.457497 -0.447831 -0.464385 -0.297108 -0.469080 -0.171558 -0.199650 -0.151715 -0.095768 -0.157606 0.013626 -0.084473 0.160567 0.169742 0.248976 -0.705716 -0.698032 0.319548 -0.332735 -0.352558 -0.196277 -0.202185 -0.118485 0.229007 0.249111 0.247685 0.250348 0.256967 0.372246 0.369572 0.383257 0.234463 0.248247 0.223549 0.213378 0.231176 0.264180 0.405404 0.313321 0.248741 0.282653 0.253403 0.00000 1.78952549e+00 -2.47544758e-01 -8.84373533e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5485 -0.6292 -0.0002 4.5918 -141.7145 -150.2833 -165.7138 -26.0091 1.3963 -1.1077 10.8561 2.2872 -13.1433 -26.0091 1.3963 -1.1077 85.6596 35.0207 34.5592 111.6128 39.6989 14.3887 43.6364 13.9054 9.9449 7.0454 -8784.1820 -4756.3244 -699.5654 -731.8829 -192.3204 -1051.9550 39.3081 -236.4669 39.7059 -2295.2379 -1712.9808 -964.6546 -28.9573 -39.9434 -203.1964 0 -1756.5060836 4.351E-9 1.365E-5 8.0712192,1.7004965,-9.7717157,-19.3371165,1.0381126,-0.8235145 C01[X(C16H19Cl1O9)] 1.7895255 -0.2475448 -0.0000884 @ 0.000001644 0.000005070 0.000001154 0.000013871 0.000001641 -0.000014466 -0.000031797 0.000007312 -0.000015629 0.000017591 0.000007340 0.000023724 0.000009322 0.000006574 -0.000011381 0.000011709 0.000007308 -0.000017959 0.000007982 -0.000037030 0.000019312 0.000016743 -0.000004588 -0.000001758 -0.000002306 -0.000001282 0.000003974 0.000002039 -0.000012289 -0.000040265 -0.000001282 -0.000058158 -0.000026419 -0.000029167 0.000004025 -0.000000333 -0.000005541 0.000019787 -0.000004945 0.000019579 -0.000018578 0.000010941 -0.000024407 0.000013883 0.000009230 -0.000015077 0.000010768 0.000001135 0.000024375 0.000005089 -0.000035839 -0.000006214 0.000016035 0.000073502 -0.000011754 0.000011094 -0.000002658 -0.000008428 0.000000352 -0.000000363 0.000000442 0.000028869 -0.000001423 -0.000002507 -0.000010462 0.000004250 -0.000006983 -0.000008386 -0.000004851 0.000003225 0.000001004 0.000003906 0.000002122 0.000004295 -0.000000063 0.000000301 -0.000008602 -0.000001764 -0.000000196 0.000008038 0.000010273 0.000011559 -0.000001926 0.000001477 -0.000007778 0.000009281 0.000010065 -0.000000928 0.000001315 -0.000001238 0.000009462 -0.000004222 -0.000002737 0.000001955 0.000004327 0.000000078 -0.000009694 -0.000000338 0.000004847 0.000003614 -0.000010617 0.000001227 0.000002906 -0.000004643 -0.000001623 0.000000014 -0.000002359 -0.000001516 0.000002836 -0.000001043 0.000002132 0.000001428 -0.000000492 -0.000000477 -0.000000010 -0.000002915 0.000001887 0.000001853 0.000002590 0.000001334 0.000001648 0.000006547 0.000000558 -0.000000993 0.000008390 0.000000976 -0.000001184 -0.000000311 0.000001390 -0.000000972 -0.000002172 -0.000001082 -0.000001002 -0.000000521 0.000001416 371.6187999999998 AuxInfo=1/0/N:19,20,24,25,22,23,26,21,11,13,12,15,16,14,18,17,1,4,6,5,8,9,10,2,3,7/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,22.1,23.1/rA:45ClOOOOOOOO1O1CCCCCC3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s5s11;s6s11;s2s3s12;s2s13;s8s9s15;s7;s3s10s17;s17;s17;s7;s21;s21;s22;s23;s1s24s25;s11;s12;s13;s14;s15;s4;s5;s6;s19;s19;s19;s20;s20;s20;s8;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000155696 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H19ClO9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.6187999999998 0 1 AuxInfo=1/0/N:19,20,24,25,22,23,26,21,11,13,12,15,16,14,18,17,1,4,6,5,8,9,10,2,3,7/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,22.1,23.1/rA:45ClOOOOOOOO1O1CCCCCC3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s5s11;s6s11;s2s3s12;s2s13;s8s9s15;s7;s3s10s17;s17;s17;s7;s21;s21;s22;s23;s1s24s25;s11;s12;s13;s14;s15;s4;s5;s6;s19;s19;s19;s20;s20;s20;s8;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8977.inp" -scrdir="/scratch/" chk=000155696-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000155696 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 35 16 16 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000249 0.000047 0.085238 0.025781 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.640850e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2646.3845859502 306 712 306 102 102 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 45 45 45 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 0 0 371.6187999999998 AuxInfo=1/0/N:19,20,24,25,22,23,26,21,11,13,12,15,16,14,18,17,1,4,6,5,8,9,10,2,3,7/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,22.1,23.1/rA:45ClOOOOOOOO1O1CCCCCC3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s5s11;s6s11;s2s3s12;s2s13;s8s9s15;s7;s3s10s17;s17;s17;s7;s21;s21;s22;s23;s1s24s25;s11;s12;s13;s14;s15;s4;s5;s6;s19;s19;s19;s20;s20;s20;s8;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.888481 0.000000 7.534155 2.306726 0.000000 10.878755 4.175962 4.812284 0.000000 10.252800 3.719396 2.923325 2.864461 0.000000 9.764350 3.774383 5.583754 2.867269 4.823361 0.000000 6.047334 4.322883 2.882475 7.436724 5.634345 7.997779 0.000000 7.624027 3.627113 5.928782 5.236554 6.476640 2.749660 7.596587 0.000000 5.419057 2.736301 4.804356 6.069735 6.388017 4.394431 5.745909 2.325678 0.000000 7.182384 3.290456 2.338807 6.411939 4.414724 6.553908 3.522558 6.460369 5.137041 0.000000 9.690433 2.861022 3.763516 1.462438 2.458712 2.375084 6.471536 4.316074 4.892753 5.115870 0.000000 9.154499 2.463939 2.427850 2.395119 1.457946 3.781987 5.157100 5.151071 5.035467 4.166375 1.539273 0.000000 8.802600 2.469291 4.211764 2.479039 3.835427 1.460228 6.573701 2.845239 3.676633 5.426262 1.537508 2.567251 0.000000 7.950555 1.478054 1.444604 3.750815 2.411673 4.231433 4.199031 4.842070 4.197866 2.749716 2.496490 1.531721 2.946924 0.000000 7.537644 1.462138 3.648476 3.822418 4.228608 2.522248 5.772299 2.409490 2.488523 4.347231 2.509073 2.945011 1.561131 2.449121 0.000000 6.644559 2.384015 4.677354 5.053663 5.696643 3.172471 6.209078 1.415180 1.238416 5.181280 3.901667 4.342530 2.590221 3.742882 1.528158 0.000000 6.968122 4.313469 2.441555 7.223959 5.009739 7.923352 1.501753 7.812494 6.153299 2.496791 6.197768 4.837054 6.556066 3.782718 5.728724 6.431875 0.000000 7.088164 3.074103 1.416238 6.076845 3.984207 6.570538 2.498776 6.584007 5.169081 1.245167 4.912755 3.699587 5.277718 2.432294 4.390925 5.250598 1.548670 0.000000 6.893079 5.393664 3.777949 8.551563 6.257540 9.035400 2.502538 8.702515 6.907250 2.837694 7.430464 6.158050 7.738685 4.951305 6.724047 7.308941 1.536745 2.521570 0.000000 8.339892 5.120734 2.884605 7.190333 4.727797 8.424205 2.387212 8.732780 7.289473 3.546061 6.408483 4.908082 7.044752 4.267114 6.515804 7.413388 1.538852 2.526751 2.563048 0.000000 4.625680 4.305352 3.585848 7.952471 6.483279 8.017055 1.425356 7.126602 5.026861 3.800983 6.864618 5.758790 6.658314 4.623224 5.640457 5.735899 2.520003 3.102981 3.006644 3.743661 0.000000 4.114299 3.359080 3.444897 7.294324 6.236202 6.944002 2.476915 5.792693 3.630577 3.667849 6.123651 5.269562 5.667069 4.073275 4.531748 4.418029 3.293849 3.197721 3.895686 4.598845 1.415063 0.000000 4.109833 5.661497 4.967572 9.350040 7.861494 9.338181 2.431828 8.228539 6.006821 4.928397 8.270598 7.168947 8.003726 6.029498 6.940079 6.868187 3.492655 4.347414 3.487468 4.610678 1.414456 2.457191 0.000000 2.798798 4.187998 4.765228 8.213914 7.455427 7.424565 3.759195 5.763031 3.443294 4.711967 7.014945 6.376885 6.298068 5.176026 5.058602 4.513802 4.601349 4.477854 4.934589 5.962625 2.445894 1.413230 2.834699 0.000000 2.795555 6.195354 5.964227 10.087959 8.864201 9.706603 3.731048 8.213976 5.901996 5.755845 8.955708 8.022536 8.467482 6.828804 7.301543 6.936669 4.749556 5.365631 4.624215 5.973685 2.448488 2.840183 1.412777 2.464009 0.000000 1.829123 5.557540 5.854737 9.560962 8.662621 8.826656 4.218696 7.076831 4.755273 5.637689 8.382461 7.658032 7.696387 6.445042 6.464801 5.879170 5.172276 5.391107 5.214733 6.517552 2.796559 2.430164 2.427394 1.407625 1.408864 0.000000 10.086642 3.272414 4.127755 2.119459 2.650166 2.539673 6.947099 4.545328 5.244867 5.010058 1.113341 2.172661 2.152747 2.762850 2.756370 4.203260 6.466354 5.057594 7.551017 6.726415 7.324470 6.574974 8.726354 7.438241 9.400136 8.808183 0.000000 8.990192 2.737863 2.603906 2.611515 2.132134 4.158866 4.917910 5.357919 5.109673 4.727039 2.175344 1.109316 2.850500 2.168549 3.368144 4.538432 4.884477 4.012006 6.330960 4.854301 5.551418 5.126888 6.925515 6.245067 7.792619 7.477603 3.089942 0.000000 8.605008 2.740499 4.382110 2.705252 4.219280 2.135210 6.447811 3.056356 3.692742 5.915550 2.183840 2.860014 1.110259 3.370208 2.189893 2.796863 6.661150 5.562013 7.941666 7.095622 6.516641 5.547705 7.820263 6.153049 8.264646 7.511020 3.082518 2.695854 0.000000 8.333506 2.131061 2.109615 4.155342 2.639320 4.425949 4.773834 5.091430 4.582389 2.375299 2.829267 2.206649 3.388782 1.109363 2.732100 4.068970 4.064309 2.552445 4.977067 4.610508 5.156481 4.614269 6.513612 5.638212 7.281947 6.882765 2.637293 3.109724 4.076241 0.000000 8.003789 2.139655 4.017314 4.147803 4.362246 2.694736 6.284953 2.778740 3.087248 4.202545 2.768963 3.335703 2.182366 2.717917 1.114765 2.152609 6.004491 4.538118 6.838322 6.823594 6.168208 5.096773 7.451597 5.596907 7.809883 6.974161 2.547279 4.033583 3.096369 2.528482 0.000000 11.335968 4.721765 5.653873 0.991675 3.759143 2.460974 8.284792 5.082140 6.282277 7.103038 2.002427 3.264681 2.613183 4.479233 4.072194 5.168581 8.087643 6.872667 9.376686 8.131418 8.704314 7.938284 10.096358 8.749320 10.750153 10.124271 2.390807 3.521275 2.908054 4.780353 4.306959 0.000000 11.061840 4.431173 3.831378 2.426141 0.992416 4.853888 6.465136 6.828094 6.994149 5.404773 2.563172 1.991090 4.039735 3.266220 4.750787 6.206799 5.917759 4.956243 7.201157 5.513476 7.335877 7.069934 8.712665 8.267348 9.713479 9.493254 2.815507 2.427797 4.350635 3.526739 4.916481 3.302868 0.000000 9.402170 4.040788 6.087650 3.793606 5.688391 0.994649 8.289188 1.996210 3.994149 6.941093 3.252427 4.537294 2.008111 4.784167 2.672451 2.804639 8.327835 6.998240 9.385571 8.960449 8.141458 6.958743 9.396624 7.252238 9.621832 8.631738 3.435030 4.827155 2.439647 4.998351 2.898664 3.372381 5.781766 0.000000 7.798556 5.775703 4.084306 8.662817 6.193059 9.232810 3.459488 9.099316 7.470301 2.787284 7.545750 6.303806 8.005982 5.128860 7.019928 7.747240 2.181103 2.773345 1.103055 2.834948 4.046245 4.786909 4.574499 5.822494 5.654962 6.175496 7.523753 6.629468 8.334113 4.944097 6.979888 9.477620 7.136316 9.649483 0.000000 6.032609 5.261643 4.085025 8.802623 6.727544 8.931702 2.800778 8.293528 6.382395 2.784835 7.574034 6.441514 7.689108 5.082694 6.507991 6.904506 2.195073 2.770910 1.102555 3.523827 2.752017 3.435804 3.111528 4.245489 3.994657 4.459767 7.661144 6.654623 7.918740 5.056386 6.584576 9.561089 7.699334 9.177396 1.781409 0.000000 7.084416 6.291189 4.593612 9.379125 7.054319 9.976993 2.722421 9.603436 7.716966 3.929995 8.328426 6.988128 8.637390 5.873560 7.668750 8.195506 2.165555 3.478951 1.103245 2.785872 3.266529 4.423448 3.368406 5.391458 4.568848 5.427554 8.520027 7.041228 8.749403 5.994233 7.858489 10.238653 7.958384 10.320667 1.795861 1.797189 0.000000 9.155229 5.515271 3.243478 7.264907 4.570753 8.613531 3.378062 9.133038 7.843102 3.537659 6.500732 5.037471 7.312154 4.447437 6.816339 7.853670 2.189205 2.784455 2.843247 1.104206 4.646302 5.401519 5.516442 6.753806 6.849023 7.355140 6.663087 5.176053 7.500905 4.563684 6.968810 8.196014 5.349702 9.222536 2.669670 3.856005 3.172064 0.000000 8.489599 6.058453 3.894436 8.163551 5.748094 9.429048 2.614039 9.629295 8.057318 4.463795 7.435152 5.921433 8.023855 5.311298 7.486388 8.286717 2.163569 3.480420 2.781140 1.103055 3.949254 5.048119 4.513222 6.338896 5.922044 6.680606 7.801740 5.756578 7.992444 5.693852 7.844391 9.117717 6.479690 9.936608 3.161369 3.788373 2.548128 1.796056 0.000000 8.569941 4.757868 2.544552 6.400396 4.084555 7.839550 2.593112 8.330544 7.047403 3.923625 5.763989 4.230065 6.442618 3.875215 6.122589 7.073150 2.178847 2.765857 3.510684 1.100705 3.976581 4.659754 4.989364 6.063269 6.321285 6.748096 6.214765 4.009966 6.392013 4.420617 6.548021 7.365296 4.775001 8.410959 3.842987 4.353319 3.780015 1.794601 1.795874 0.000000 7.303256 4.353680 6.651187 6.174443 7.413927 3.670685 8.041293 0.995399 2.417316 7.091514 5.288431 6.058776 3.795203 5.669846 3.285394 1.987461 8.371906 7.224692 9.192276 9.377471 7.417315 6.032826 8.401449 5.770606 8.221301 6.989855 5.539206 6.191715 3.859909 5.938550 3.651851 6.000174 7.783034 2.819948 9.652358 8.696688 10.055510 9.839604 10.222685 9.008232 0.000000 4.962671 2.272690 2.675115 6.225723 5.295934 5.892030 2.742353 4.964755 3.006420 3.233503 5.036269 4.245437 4.593404 3.070156 3.493455 3.566034 3.293378 2.754004 4.170207 4.479986 2.193064 1.093192 3.454616 2.164125 3.932703 3.415779 5.499407 4.157907 4.523822 3.682479 4.106644 6.856108 6.107755 5.965264 4.911044 3.846798 4.864650 5.191578 5.129066 4.373881 5.337283 0.000000 4.980055 6.464583 5.436547 9.953160 8.258404 10.179174 2.633996 9.228898 7.046073 5.413731 8.934372 7.717677 8.804816 6.644481 7.810483 7.853908 3.595594 4.757615 3.423045 4.458126 2.170868 3.441735 1.094357 3.928852 2.184626 3.427900 9.392171 7.445228 8.612878 7.117292 8.307194 10.754687 9.098277 10.302247 4.491494 3.280629 2.962257 5.356897 4.106901 4.939738 9.442102 4.352179 0.000000 2.944859 4.023130 5.117520 7.995709 7.575185 6.852237 4.643213 4.914153 2.603470 5.069717 6.782576 6.381821 5.870323 5.228921 4.596133 3.780222 5.376674 4.977113 5.776211 6.731612 3.434465 2.171717 3.927891 1.093253 3.457379 2.187145 7.177264 6.302728 5.749573 5.652227 5.123870 8.421101 8.343171 6.559962 6.575048 5.057072 6.341566 7.465055 7.216003 6.749971 4.813276 2.480107 5.021961 0.000000 2.922706 7.288223 7.004156 11.169960 9.911032 10.778698 4.612886 9.205390 6.885177 6.715119 10.047755 9.098689 9.550313 7.908244 8.379169 7.960502 5.609066 6.349691 5.309541 6.760276 3.444479 3.933874 2.184350 3.451585 1.093764 2.179211 10.491219 8.849077 9.327650 8.342938 8.875309 11.835788 10.761308 10.668049 6.317657 4.685675 5.079920 7.627774 6.572025 7.168361 9.153612 5.026216 2.530505 4.357847 0.000000 C16H19ClO9 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 0 0 371.6187999999998 AuxInfo=1/0/N:19,20,24,25,22,23,26,21,11,13,12,15,16,14,18,17,1,4,6,5,8,9,10,2,3,7/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,22.1,23.1/rA:45ClOOOOOOOO1O1CCCCCC3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s5s11;s6s11;s2s3s12;s2s13;s8s9s15;s7;s3s10s17;s17;s17;s7;s21;s21;s22;s23;s1s24s25;s11;s12;s13;s14;s15;s4;s5;s6;s19;s19;s19;s20;s20;s20;s8;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2377070 0.1228737 0.0862932 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= 19701 NPrTT= 100283 LenC2= 16354 LenP2D= 50141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.54D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 295 295 295 295 295 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1755.97051627032 -1755.81497113132 0.155545138998 -1756.29011847920 -0.475147347873 -1756.13015841210 0.159960067101 -1756.45299132460 -0.322832912503 -1756.50464705124 -0.051655726644 -1756.50578798295 -0.001140931706 -1756.50619056921 -0.000402586259 -1756.50622199050 -0.000031421290 -1756.50622807658 -0.000006086082 -1756.50605623046 0.000171846124 -1756.50605403353 0.000002196930 -1756.50605696845 -0.000002934924 -1756.50605695407 0.000000014378 -1756.50605699842 -0.000000044345 -1756.50605699984 -0.000000001427 -1756.50605700003 -0.000000000188 -1756.50605700004 -0.000000000012 -1756.50605700017 -0.000000000122 -1756.50605700 19 1.749416239737e+03 -9.423606155227e+03 3.271299272540e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117932310. IVT= 304336 IEndB= 304336 NGot= 2818572288 MDV= 1715107047 LenX= 1715107047 LenY= 1715012970 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= 46971 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117641389. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 3.41D+02 8.82D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 1.33D+02 3.46D+00. 135 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 5.89D-01 1.27D-01. 135 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 4.36D-04 2.05D-03. 105 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 7.43D-08 2.18D-05. 12 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 7.81D-12 2.10D-07. 3 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 2.18D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 660 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.043 -14.461 249.704 -0.994 7.608 132.307 416.501 -23.662 413.055 5.033 30.181 250.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4714.400S 2017-08-31T19:11:48.000+02:00 -100.69247 -18.85616 -18.82454 -18.81120 -18.81059 -18.78919 -18.78668 -18.78282 -18.77838 -18.77562 -10.08014 -10.04398 -10.03230 -10.01055 -9.99112 -9.98791 -9.98143 -9.97842 -9.95866 -9.95826 -9.91579 -9.91099 -9.90999 -9.90305 -9.89235 -9.89207 -9.17150 -6.99718 -6.98357 -6.98326 -1.05982 -1.03936 -0.99179 -0.98251 -0.96950 -0.95680 -0.95031 -0.94717 -0.93860 -0.79952 -0.75803 -0.74969 -0.74276 -0.72724 -0.68321 -0.66769 -0.65076 -0.63251 -0.62265 -0.59129 -0.57991 -0.55782 -0.55731 -0.54444 -0.52125 -0.51366 -0.50247 -0.49391 -0.48870 -0.46920 -0.46646 -0.44980 -0.44004 -0.43682 -0.43045 -0.42656 -0.41776 -0.41389 -0.40987 -0.40375 -0.39471 -0.39440 -0.38994 -0.38133 -0.37783 -0.37464 -0.35550 -0.35193 -0.34546 -0.34259 -0.33819 -0.33087 -0.32616 -0.32395 -0.32101 -0.31889 -0.31736 -0.30667 -0.30083 -0.29831 -0.28535 -0.27656 -0.27164 -0.26547 -0.25897 -0.25378 -0.24994 -0.24525 -0.23732 -0.23118 -0.22410 -0.20251 -0.09333 -0.07761 -0.04127 -0.03554 -0.01628 -0.00523 0.00192 0.03109 0.04743 0.05287 0.06789 0.07145 0.07381 0.08720 0.09135 0.09283 0.10220 0.10734 0.11300 0.11549 0.11850 0.12426 0.12730 0.13243 0.13471 0.14396 0.14865 0.15402 0.15681 0.16523 0.16750 0.17299 0.17970 0.18181 0.18811 0.19100 0.19703 0.20616 0.21147 0.21331 0.21961 0.22476 0.22813 0.23248 0.23859 0.24197 0.25115 0.26193 0.26643 0.27757 0.28700 0.28876 0.30027 0.30426 0.30527 0.31646 0.32140 0.32984 0.33659 0.34099 0.34478 0.34913 0.35484 0.36630 0.36966 0.37270 0.37883 0.38334 0.38645 0.38932 0.39265 0.40193 0.40767 0.41114 0.41249 0.41862 0.42553 0.43331 0.43990 0.44379 0.45332 0.46250 0.46876 0.47907 0.49101 0.50014 0.51166 0.51549 0.52592 0.53065 0.54239 0.54802 0.55196 0.56040 0.58451 0.60910 0.61651 0.61805 0.62491 0.63851 0.64111 0.64991 0.65499 0.66384 0.68478 0.69778 0.70336 0.72034 0.72634 0.73007 0.73851 0.75064 0.75923 0.78516 0.79288 0.79769 0.80140 0.81100 0.82099 0.84161 0.84947 0.85968 0.86336 0.87406 0.88714 0.89926 0.90999 0.91484 0.91885 0.92341 0.93872 0.94919 0.95721 0.96633 0.97733 0.99973 1.02136 1.03514 1.04167 1.04964 1.05734 1.07713 1.08891 1.09774 1.11129 1.11784 1.13332 1.14164 1.15056 1.16141 1.16416 1.17339 1.18637 1.19561 1.21612 1.25069 1.26729 1.31580 1.32986 1.33405 1.36100 1.40645 1.42660 1.44406 1.54383 1.57183 1.64301 1.65652 1.69385 1.72899 1.75691 1.77082 1.80392 1.87016 5.88501 5.91644 5.92122 8.81082 22.27421 22.33777 22.41489 22.44677 22.50634 22.51225 22.55052 22.57988 22.59045 22.60834 22.62582 22.63883 22.64017 22.66683 22.68983 22.78831 41.40578 41.45649 41.48793 41.49653 41.53010 41.53201 41.54863 41.57207 41.58154 217.71144 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 44 45 Cl O O O O O O 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 -0.072709 -0.267215 -0.246648 -0.457477 -0.447795 -0.464386 -0.297024 -0.469082 -0.171555 -0.199726 -0.151852 -0.095551 -0.157453 0.013447 -0.084562 0.160570 0.169620 0.249197 -0.705679 -0.697965 0.319369 -0.332648 -0.352641 -0.196151 -0.202176 -0.118429 0.229000 0.249031 0.247667 0.250364 0.256974 0.372263 0.369575 0.383254 0.234457 0.248230 0.223545 0.213360 0.231162 0.264165 0.405403 0.313341 0.248746 0.282607 0.253377 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O O O O O O O O C C C C C C C C C C C C C C C C -0.072709 -0.267215 -0.246648 -0.085214 -0.078220 -0.081132 -0.297024 -0.063679 -0.171555 -0.199726 0.077148 0.153481 0.090213 0.263811 0.172412 0.160570 0.169620 0.249197 0.000554 0.010722 0.319369 -0.019308 -0.103895 0.086456 0.051201 -0.118429 0.00000 1.68516591e+00 6.42861501e-01 1.06387956e-01 2.55043389e+02 -1.44613626e+01 2.49703984e+02 -9.93741170e-01 7.60784961e+00 1.32307274e+02 -5.4755 -2.6073 0.0014 0.0014 0.0015 3.6804 9.8468 33.1881 38.5229 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 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|A|A|A|A|A|A 9.6971 33.1696 38.5222 42.8790 50.6271 59.0304 61.1061 71.5816 80.8556 98.1575 119.8466 145.0989 163.7076 177.6215 195.2728 199.1168 224.5582 229.0448 244.1835 255.5724 265.3467 270.1710 277.9666 298.4715 314.6806 326.5449 352.3909 371.7213 377.6312 384.4051 397.4887 411.3571 419.2957 423.2280 440.0818 442.3031 484.9128 493.3255 510.3313 521.5616 536.9783 546.3471 572.2241 592.4815 614.6023 622.2251 628.6914 636.1228 688.0368 699.6534 719.8164 741.4611 789.0975 822.4012 844.6732 861.9585 874.0007 913.2488 932.1095 937.0556 945.0259 960.2627 969.2869 987.2603 991.2765 997.9199 1005.8822 1023.4027 1033.0427 1050.6346 1054.8892 1065.0236 1072.0833 1076.6898 1082.3494 1095.6191 1103.2460 1137.4193 1168.8754 1180.0443 1186.1501 1217.6280 1221.2324 1225.4038 1227.3094 1236.5844 1254.3104 1273.2672 1284.4977 1294.3818 1302.1601 1309.6998 1329.5819 1343.9703 1360.2779 1380.3224 1381.5085 1389.0926 1398.0955 1401.8005 1402.8934 1451.6907 1457.6076 1465.7429 1467.3992 1479.6327 1584.1514 1586.6499 1645.2546 1698.6985 2937.6583 2955.2402 2991.7045 2996.1921 3001.6771 3005.0999 3010.0230 3099.7418 3106.8243 3109.6997 3127.3010 3153.0850 3169.9493 3174.2355 3184.7764 3498.2712 3519.6970 3549.3955 3562.6120 7.0692 5.7713 10.0748 9.1711 7.1606 6.6933 10.3533 5.3532 6.2769 7.6734 7.4082 5.5198 6.8878 5.3576 1.2011 2.4767 3.3654 3.4105 1.4135 4.0686 4.5539 5.9636 5.1231 5.0608 5.0036 4.9901 5.3581 5.9615 3.8604 3.1851 1.8137 2.4166 3.0551 4.4521 2.8502 1.5458 4.0094 4.4213 1.3472 3.3453 3.7786 3.3270 3.5389 2.3220 3.2609 5.8890 2.9658 4.6902 4.0692 5.7266 5.1213 3.9755 5.8911 1.4199 3.6985 1.5606 6.0374 2.9193 5.3011 1.6206 1.3575 4.5546 5.9947 1.6119 2.5434 2.5038 1.9288 3.9096 4.7254 3.1420 3.4696 2.6057 3.2090 2.9749 2.9943 2.7605 1.3444 2.2876 1.5491 1.3353 2.0039 1.2028 2.0856 1.4811 1.3395 3.3298 1.2255 1.4701 1.2609 1.3280 1.2019 1.2033 1.2631 1.3949 6.5239 1.3284 1.5882 3.5227 1.2485 1.4477 1.7048 1.0507 1.0725 2.0322 1.0895 1.0638 7.0695 6.9610 11.6928 9.8463 1.0806 1.0819 1.0846 1.0848 1.0355 1.0359 1.0854 1.1004 1.0995 1.1008 1.1004 1.0885 1.0894 1.0973 1.0973 1.0656 1.0642 1.0656 1.0656 0.0004 0.0037 0.0088 0.0099 0.0108 0.0137 0.0228 0.0162 0.0242 0.0436 0.0627 0.0685 0.1088 0.0996 0.0270 0.0579 0.1000 0.1054 0.0497 0.1566 0.1889 0.2565 0.2332 0.2656 0.2919 0.3135 0.3920 0.4853 0.3244 0.2773 0.1688 0.2409 0.3165 0.4699 0.3252 0.1782 0.5555 0.6340 0.2067 0.5362 0.6419 0.5851 0.6827 0.4803 0.7257 1.3433 0.6907 1.1182 1.1350 1.6516 1.5634 1.2877 2.1613 0.5658 1.5547 0.6831 2.7172 1.4345 2.7136 0.8384 0.7143 2.4744 3.3183 0.9257 1.4725 1.4690 1.1499 2.4125 2.9711 2.0434 2.2748 1.7413 2.1731 2.0319 2.0667 1.9524 0.9641 1.7437 1.2470 1.0955 1.6611 1.0507 1.8327 1.3104 1.1888 2.9999 1.1360 1.4042 1.2257 1.3109 1.2008 1.2161 1.3156 1.4845 7.1123 1.4912 1.7860 4.0049 1.4378 1.6761 1.9768 1.3047 1.3426 2.5724 1.3823 1.3721 10.4528 10.3248 18.6482 16.7401 5.4945 5.5671 5.7197 5.7377 5.4968 5.5115 5.7939 6.2295 6.2527 6.2718 6.3410 6.3758 6.4496 6.5139 6.5577 7.6834 7.7676 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