Gaussian 09 GINC-KIMIK2077 CBGUSER 000223517 EM64L-G09RevD.01 3-Dec-2017 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 355.1294999999997 0 1 AuxInfo=1/0/N:13,17,18,15,16,10,21,22,23,24,12,9,5,7,6,20,8,25,14,11,19,2,1,4,3/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:41ClClOO1CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s6s7;s6;s3s7;s10s11;s7;s1s8;s8;s14;s15;s16s17;s3s4;s19;s20;s20;s21;s22;s2s23s24;s5;s5;s9;s10;s12;s13;s13;s13;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23853.inp" -scrdir="/scratch/" chk=000223517.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 000223517 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 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 10 10 11 12 13 13 13 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 14 25 11 19 19 6 8 26 27 9 10 9 11 13 14 15 28 12 29 12 30 31 32 33 16 17 34 18 35 18 36 37 20 21 22 23 38 24 39 25 40 25 41 1.7295 1.7236 1.41 1.3902 1.2056 1.5076 1.5035 1.1131 1.1125 1.4035 1.4031 1.4008 1.4084 1.4885 1.4017 1.4065 1.0915 1.3962 1.0879 1.3965 1.0883 1.1056 1.0993 1.0974 1.3984 1.3956 1.0901 1.396 1.0901 1.4001 1.0895 1.0889 1.4828 1.406 1.4038 1.3954 1.095 1.3964 1.0952 1.3983 1.0905 1.3976 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 6 8 8 26 5 5 9 9 9 11 5 5 14 6 6 7 6 6 12 3 3 7 10 10 11 7 7 7 31 31 32 1 1 8 8 8 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 2 2 23 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 25 25 25 19 8 26 27 26 27 27 9 10 10 11 13 13 14 15 15 7 28 28 12 29 29 7 12 12 11 30 30 31 32 33 32 33 33 8 16 16 17 34 34 18 35 35 18 36 36 17 37 37 4 20 20 21 22 22 23 38 38 24 39 39 25 40 40 25 41 41 23 24 24 119.8514 111.1276 109.3798 110.8971 111.9555 109.4162 103.8487 119.724 120.0694 120.206 117.098 121.5754 121.3239 122.8591 119.4198 117.7209 121.0515 119.4316 119.5154 120.0561 120.4183 119.5252 121.3773 115.3761 123.0193 118.5645 121.3764 120.058 110.1699 111.7159 112.8346 107.2285 107.1893 107.4335 120.3979 117.4656 122.1364 120.827 119.3144 119.8556 119.0993 120.2993 120.6012 120.3138 119.8306 119.8554 119.9002 119.9508 120.1487 122.4579 109.143 128.399 117.8148 121.6643 120.5209 119.943 119.6059 120.4511 119.9096 119.6874 120.403 118.6364 120.6815 120.6821 118.6867 120.6368 120.6765 118.8279 118.8687 122.3034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 8 8 26 26 27 27 6 6 26 26 27 27 5 5 10 10 5 5 9 9 11 11 13 13 9 9 13 13 9 9 9 11 11 11 5 5 15 15 5 5 14 14 6 6 29 29 3 3 7 7 1 1 8 8 8 8 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 20 20 38 38 20 20 39 39 21 21 40 40 22 22 41 41 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 11 11 19 19 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 12 4 20 9 10 9 10 9 10 14 15 14 15 14 15 7 28 7 28 12 29 12 29 6 28 6 28 3 12 3 12 31 32 33 31 32 33 1 16 1 16 17 34 17 34 11 30 11 30 10 30 10 30 18 35 18 35 18 36 18 36 17 37 17 37 16 37 16 37 21 22 21 22 23 38 23 38 24 39 24 39 25 40 25 40 25 41 25 41 2 24 2 24 2 23 2 23 70.8628 -114.4561 -1.0572 179.074 -68.2745 112.02 55.8388 -123.8667 169.7866 -9.9189 103.0405 -76.7732 -19.5978 160.5885 -134.163 46.0233 -179.5744 0.879 0.1306 -179.4159 179.6686 -0.5554 -0.0355 179.7405 0.2305 179.7766 -179.1831 0.363 173.5483 -0.7191 -7.0366 178.6961 107.5419 -133.3844 -12.2125 -71.847 47.2267 168.3986 -0.5408 179.5982 179.2759 -0.5851 -179.7429 0.8869 0.4339 -178.9363 -0.4214 179.9492 179.8006 0.1712 -173.7637 5.8707 0.8203 -179.5453 -179.5465 0.2865 0.3184 -179.8486 -0.0262 -179.8389 179.3407 -0.472 0.1109 179.9047 -179.7216 0.0722 -0.2537 179.9529 179.559 -0.2344 -177.0065 2.9948 3.1347 -176.8639 -179.9623 0.0364 0.0363 -179.9649 179.9373 -0.0846 -0.0613 179.9168 0.0009 -179.9875 -179.9978 0.0137 0.048 -179.9781 -179.9299 0.044 179.982 -0.0137 -0.0296 179.9748 179.9934 -0.0109 0.0195 -179.9848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 246 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 41 41 41 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= 18145 NPrTT= 91522 LenC2= 14013 LenP2D= 43019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.76D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00136 0.00244 0.00829 0.01437 0.01517 0.01632 0.01664 0.01720 0.01925 0.02028 0.02034 0.02035 0.02056 0.02070 0.02083 0.02089 0.02091 0.02099 0.02110 0.02114 0.02117 0.02121 0.02124 0.02128 0.02129 0.02131 0.02133 0.02141 0.02164 0.02223 0.02386 0.02855 0.04809 0.06217 0.06370 0.07272 0.07387 0.10832 0.13911 0.15384 0.15456 0.15733 0.15982 0.15989 0.16000 0.16001 0.16003 0.16005 0.16009 0.16017 0.16033 0.16079 0.16127 0.17034 0.21059 0.21760 0.22020 0.22166 0.22571 0.22789 0.23214 0.23448 0.23884 0.24357 0.24437 0.24940 0.24992 0.25006 0.25100 0.25441 0.27077 0.28232 0.30225 0.31913 0.31961 0.32196 0.32441 0.33088 0.33464 0.33619 0.33725 0.33846 0.33982 0.34238 0.34249 0.34685 0.34754 0.34765 0.34800 0.34885 0.34959 0.34999 0.35053 0.35087 0.36878 0.40083 0.41587 0.41783 0.41923 0.42313 0.42657 0.42966 0.44203 0.45106 0.45214 0.45363 0.45624 0.45762 0.46018 0.46078 0.46108 0.46315 0.46533 0.48816 0.51690 0.94009 RFO step: Lambda=-2.20026493D-09. 1 2 0.00123460 0.00000071 0.00000027 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 3.47396 3.43794 2.71783 2.67280 2.36311 2.87713 2.89099 2.09068 2.09406 2.68033 2.67532 2.67414 2.68030 2.86189 2.67575 2.68468 2.07333 2.66833 2.07121 2.65554 2.06781 2.08965 2.08881 2.08360 2.66068 2.66728 2.06955 2.67017 2.06708 2.67043 2.06954 2.06938 2.81560 2.68249 2.68226 2.66178 2.06863 2.66433 2.06515 2.66540 2.06624 2.66467 2.06638 2.08367 2.00801 1.91782 1.90930 1.89074 1.88985 1.84053 2.10113 2.11303 2.06890 2.03708 2.12048 2.12563 2.13003 2.12227 2.03028 2.13923 2.07655 2.06740 2.10223 2.09260 2.08836 2.10454 2.03881 2.13666 2.08218 2.11851 2.08249 1.92959 1.94627 1.93645 1.87105 1.88779 1.89035 2.08773 2.04392 2.15152 2.12498 2.06598 2.09219 2.07508 2.09629 2.11181 2.09630 2.08984 2.09705 2.08819 2.08801 2.10698 2.15240 1.93686 2.19392 2.05768 2.13451 2.09099 2.10267 2.07404 2.10648 2.09850 2.08494 2.09974 2.06947 2.11130 2.10242 2.07272 2.10949 2.10098 2.07562 2.07553 2.13204 1.25680 -1.96828 0.00797 -3.13619 -1.17194 1.98675 0.96717 -2.15733 2.97995 -0.14455 2.73042 -0.45000 0.57685 -2.60357 -1.41102 1.69174 -3.13260 0.01030 -0.00767 3.13522 3.13053 -0.01028 0.00572 -3.13509 -0.00103 3.13927 3.13788 -0.00501 3.06546 0.01215 -0.07344 -3.12675 1.84697 -2.35636 -0.24749 -1.29745 0.78241 2.89128 -0.02410 3.11102 -3.12880 0.00633 -3.10747 0.04261 -0.00260 -3.13570 0.00481 -3.13783 -3.13756 0.00298 -3.07063 0.07200 -0.01418 3.12844 3.12985 -0.01061 -0.00543 3.13730 -0.00187 -3.14126 3.13111 -0.00828 0.00060 3.14131 3.14104 -0.00144 0.00291 -3.13779 -3.14090 0.00159 -3.12682 0.01498 0.01213 -3.12926 3.14126 0.00040 -0.00053 -3.14140 3.14135 -0.00072 -0.00003 3.14108 0.00066 -3.14101 3.14151 -0.00016 0.00043 -3.14115 -3.14067 0.00093 3.14124 -0.00025 -0.00028 3.14142 3.14140 -0.00030 -0.00020 3.14129 0.00001 0.00000 -0.00001 0.00000 -0.00002 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00017 0.00007 0.00006 0.00051 0.00056 0.00052 0.00057 0.00053 0.00057 -0.00047 -0.00053 -0.00048 -0.00054 -0.00049 -0.00055 0.00008 0.00003 0.00003 -0.00001 -0.00008 -0.00003 -0.00004 0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00013 -0.00015 -0.00014 -0.00014 -0.00015 -0.00015 -0.00004 -0.00004 0.00002 0.00002 0.00007 0.00007 0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00007 -0.00008 -0.00007 -0.00008 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00005 0.00001 -0.00003 0.00003 -0.00003 0.00003 -0.00005 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00004 -0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00012 -0.00011 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00006 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 -0.00033 0.00011 0.00010 0.00130 0.00145 0.00136 0.00151 0.00133 0.00148 -0.00132 -0.00145 -0.00135 -0.00147 -0.00137 -0.00149 0.00021 0.00015 0.00007 0.00000 -0.00020 -0.00015 -0.00006 -0.00001 -0.00004 0.00003 -0.00010 -0.00004 -0.00003 0.00000 0.00003 0.00006 -0.00001 -0.00001 -0.00002 -0.00007 -0.00008 -0.00008 -0.00014 -0.00012 -0.00002 0.00000 0.00014 0.00015 0.00002 0.00004 0.00002 0.00001 -0.00003 -0.00004 0.00003 0.00004 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00008 0.00008 0.00006 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 3.47401 3.43795 2.71780 2.67283 2.36308 2.87716 2.89094 2.09067 2.09407 2.68035 2.67530 2.67412 2.68033 2.86188 2.67575 2.68470 2.07333 2.66834 2.07121 2.65554 2.06781 2.08965 2.08881 2.08360 2.66069 2.66726 2.06956 2.67016 2.06708 2.67044 2.06954 2.06938 2.81562 2.68249 2.68226 2.66178 2.06864 2.66433 2.06515 2.66539 2.06624 2.66467 2.06638 2.08373 2.00805 1.91780 1.90925 1.89077 1.88984 1.84053 2.10116 2.11301 2.06889 2.03709 2.12047 2.12563 2.13015 2.12216 2.03027 2.13923 2.07655 2.06740 2.10223 2.09262 2.08834 2.10459 2.03878 2.13664 2.08219 2.11849 2.08250 1.92959 1.94627 1.93644 1.87104 1.88779 1.89034 2.08778 2.04387 2.15152 2.12500 2.06597 2.09219 2.07508 2.09629 2.11181 2.09630 2.08984 2.09705 2.08819 2.08802 2.10698 2.15241 1.93683 2.19394 2.05767 2.13452 2.09099 2.10266 2.07405 2.10647 2.09850 2.08494 2.09975 2.06946 2.11130 2.10242 2.07272 2.10949 2.10098 2.07562 2.07552 2.13204 1.25650 -1.96861 0.00808 -3.13609 -1.17064 1.98820 0.96853 -2.15582 2.98128 -0.14307 2.72910 -0.45145 0.57550 -2.60504 -1.41239 1.69025 -3.13238 0.01044 -0.00760 3.13522 3.13033 -0.01044 0.00567 -3.13510 -0.00107 3.13929 3.13778 -0.00504 3.06543 0.01215 -0.07341 -3.12669 1.84696 -2.35637 -0.24751 -1.29752 0.78233 2.89120 -0.02424 3.11090 -3.12882 0.00633 -3.10733 0.04276 -0.00258 -3.13566 0.00483 -3.13782 -3.13759 0.00294 -3.07059 0.07204 -0.01417 3.12846 3.12984 -0.01060 -0.00545 3.13729 -0.00189 -3.14128 3.13107 -0.00831 0.00063 3.14132 3.14106 -0.00143 0.00290 -3.13778 -3.14091 0.00160 -3.12674 0.01505 0.01219 -3.12920 3.14127 0.00039 -0.00052 -3.14140 3.14136 -0.00073 -0.00003 3.14107 0.00065 -3.14101 3.14151 -0.00015 0.00043 -3.14115 -3.14066 0.00094 3.14124 -0.00024 -0.00029 3.14142 3.14141 -0.00030 -0.00019 3.14128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.004954 0.001235 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.592075e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 10 10 11 12 13 13 13 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 14 25 11 19 19 6 8 26 27 9 10 9 11 13 14 15 28 12 29 12 30 31 32 33 16 17 34 18 35 18 36 37 20 21 22 23 38 24 39 25 40 25 41 1.8383 1.8193 1.4382 1.4144 1.2505 1.5225 1.5298 1.1063 1.1081 1.4184 1.4157 1.4151 1.4184 1.5144 1.4159 1.4207 1.0972 1.412 1.096 1.4053 1.0942 1.1058 1.1053 1.1026 1.408 1.4115 1.0952 1.413 1.0939 1.4131 1.0952 1.0951 1.49 1.4195 1.4194 1.4086 1.0947 1.4099 1.0928 1.4105 1.0934 1.4101 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 6 6 8 8 26 5 5 9 9 9 11 5 5 14 6 6 7 6 6 12 3 3 7 10 10 11 7 7 7 31 31 32 1 1 8 8 8 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 2 2 23 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 25 25 25 19 8 26 27 26 27 27 9 10 10 11 13 13 14 15 15 7 28 28 12 29 29 7 12 12 11 30 30 31 32 33 32 33 33 8 16 16 17 34 34 18 35 35 18 36 36 17 37 37 4 20 20 21 22 22 23 38 38 24 39 39 25 40 40 25 41 41 23 24 24 119.3854 115.0504 109.8831 109.3946 108.3313 108.2806 105.4546 120.3861 121.0678 118.5391 116.716 121.4943 121.7895 122.0418 121.5969 116.3265 122.5688 118.9777 118.4535 120.4488 119.8971 119.6541 120.581 116.8154 122.4218 119.3001 121.3819 119.318 110.5572 111.513 110.9501 107.2034 108.1621 108.3091 119.6182 117.1081 123.2727 121.7525 118.3722 119.8735 118.8934 120.1085 120.9981 120.1092 119.7388 120.1519 119.6446 119.6343 120.7211 123.3235 110.9737 125.7026 117.8966 122.2987 119.8047 120.4738 118.8338 120.6923 120.2352 119.4584 120.3064 118.5716 120.9687 120.4597 118.7579 120.8649 120.3772 118.9245 118.9189 122.1567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 11 11 8 8 26 26 27 27 6 6 26 26 27 27 5 5 10 10 5 5 9 9 11 11 13 13 9 9 13 13 9 9 9 11 11 11 5 5 15 15 5 5 14 14 6 6 29 29 3 3 7 7 1 1 8 8 8 8 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 20 20 38 38 20 20 39 39 21 21 40 40 22 22 41 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 11 11 19 19 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 12 4 20 9 10 9 10 9 10 14 15 14 15 14 15 7 28 7 28 12 29 12 29 6 28 6 28 3 12 3 12 31 32 33 31 32 33 1 16 1 16 17 34 17 34 11 30 11 30 10 30 10 30 18 35 18 35 18 36 18 36 17 37 17 37 16 37 16 37 21 22 21 22 23 38 23 38 24 39 24 39 25 40 25 40 25 41 25 41 2 24 2 24 2 23 2 72.0091 -112.7741 0.4568 -179.6903 -67.1471 113.8323 55.4146 -123.606 170.7386 -8.282 156.4416 -25.7832 33.0513 -149.1735 -80.8456 96.9297 -179.4846 0.5899 -0.4396 179.6349 179.3662 -0.5891 0.3279 -179.6274 -0.059 179.8669 179.7872 -0.287 175.638 0.6959 -4.2077 -179.1498 105.8235 -135.0096 -14.1801 -74.3382 44.8288 165.6582 -1.381 178.2486 -179.2668 0.3628 -178.045 2.4416 -0.149 -179.6624 0.2756 -179.7845 -179.7689 0.1709 -175.9339 4.1251 -0.8125 179.2465 179.327 -0.6077 -0.3112 179.7541 -0.107 -179.9809 179.3992 -0.4746 0.0345 179.9837 179.9686 -0.0822 0.1666 -179.7821 -179.9601 0.0912 -179.1537 0.8581 0.6949 -179.2933 179.9812 0.0227 -0.0303 -179.9887 179.9863 -0.0415 -0.0017 179.9705 0.0379 -179.9666 179.9955 -0.0089 0.0248 -179.9747 -179.9472 0.0533 179.9796 -0.0143 -0.016 179.9901 179.9891 -0.017 -0.0114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 355.1294999999997 AuxInfo=1/0/N:13,17,18,15,16,10,21,22,23,24,12,9,5,7,6,20,8,25,14,11,19,2,1,4,3/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:41ClClOO1CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s6s7;s6;s3s7;s10s11;s7;s1s8;s8;s14;s15;s16s17;s3s4;s19;s20;s20;s21;s22;s2s23s24;s5;s5;s9;s10;s12;s13;s13;s13;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.761600 0.000000 7.394765 6.591917 0.000000 7.682427 6.766491 2.277075 0.000000 3.101084 12.265039 5.677507 6.409426 0.000000 3.897845 10.760343 4.170926 5.005716 1.507603 0.000000 4.981352 8.817532 2.457510 3.155174 3.814914 2.441321 0.000000 2.722025 12.957933 6.414626 6.643032 1.503509 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7.087821 1.106338 2.165127 4.174942 2.151524 2.824703 3.295912 4.821243 4.494855 5.244620 2.709646 3.409600 4.096866 4.591120 4.868076 7.180056 8.533077 9.658286 8.896119 10.948669 10.279648 11.203334 0.000000 3.357256 12.964706 6.225944 7.058503 1.108128 2.160207 4.640346 2.152183 3.451864 2.631444 4.829123 4.038571 5.990580 3.009263 3.122876 4.292358 4.366717 4.842636 7.167162 8.524972 9.636180 8.906341 10.930413 10.290083 11.199868 1.762188 0.000000 4.724767 11.092536 4.636436 5.049271 2.742942 2.173332 2.164647 3.111784 1.097162 3.428225 3.407783 3.906233 2.748491 4.016042 3.447594 4.967893 4.510617 5.174518 5.284536 6.641563 7.609467 7.216191 8.915102 8.580448 9.320923 2.733034 3.803184 0.000000 5.710929 11.049142 4.594086 5.662196 2.770454 2.180002 3.952995 3.827838 3.433819 1.096037 3.423988 2.174053 5.467412 5.075786 4.063569 6.206614 5.393279 6.336759 5.568568 6.788442 7.930226 7.080210 9.142701 8.412759 9.331415 3.565353 2.383712 4.338635 0.000000 7.880817 8.576836 2.611942 4.034256 4.747209 3.453765 3.453434 5.727100 3.903024 2.190963 2.162858 1.094236 4.725367 7.106287 5.598034 8.153323 6.856536 8.040778 3.572405 4.527821 5.713279 4.706219 6.807678 5.983379 6.897960 5.419625 4.741938 5.000166 2.524177 0.000000 8.034674 8.288630 3.155969 2.607073 5.674509 4.447765 2.166199 5.941451 3.192096 4.874942 2.978860 4.284726 1.105795 7.026150 5.558166 7.686075 6.350644 7.379553 2.960510 4.065340 4.695907 4.951861 5.953602 6.158304 6.562481 5.952841 6.564328 3.362798 5.951156 5.064209 0.000000 8.286982 7.806757 2.733404 3.457161 5.879907 4.581378 2.177863 6.541941 3.367365 4.883785 2.804495 4.162182 1.105349 7.623792 6.494284 8.516629 7.507668 8.461276 3.105297 3.893647 4.860196 4.271586 5.924054 5.448538 6.150408 5.947997 6.689478 3.647067 5.958287 4.870856 1.779774 0.000000 7.021511 9.487306 4.009249 4.246364 5.064238 4.080370 2.168721 5.456752 2.668078 4.874130 3.460172 4.633625 1.102591 6.344416 5.480366 7.129711 6.361126 7.134265 4.345592 5.410153 6.241743 5.977758 7.415026 7.192962 7.810546 5.016628 6.049760 2.410547 5.950674 5.584513 1.788457 1.789756 0.000000 4.986535 11.824658 5.436985 5.103221 2.763974 2.602884 3.845319 2.167109 3.037925 3.134205 4.183044 3.905821 4.907495 3.403653 1.095158 3.915227 2.175191 3.438693 5.746154 7.224249 7.963898 8.086804 9.360632 9.466587 10.011566 3.730001 3.271324 3.342020 3.505351 4.690146 4.916243 5.882974 5.116235 0.000000 2.878357 16.484678 9.913328 9.767121 4.750849 5.991026 7.686188 3.465456 6.367531 7.084277 8.527889 8.289389 8.392820 2.173489 3.913770 1.093853 3.442078 2.187477 10.390657 11.873506 12.645333 12.640366 14.044705 14.041007 14.668958 4.786489 5.092603 5.815365 7.155864 9.179014 8.615883 9.405003 7.941833 5.008893 0.000000 5.725086 13.511062 7.583852 6.646322 4.748976 4.998442 5.966586 3.458861 5.198359 5.626058 6.467926 6.338149 6.663071 3.887369 2.173735 3.437665 1.095152 2.179677 7.575797 9.011829 9.466812 10.073274 10.861007 11.396873 11.728653 5.537840 5.214051 5.117829 5.876645 7.052993 6.398552 7.733293 6.686963 2.500205 4.353015 0.000000 4.952343 15.779645 9.600916 8.893260 5.492501 6.303409 7.612483 3.963083 6.545938 7.216969 8.349356 8.196891 8.231312 3.422604 3.444083 2.173916 2.185683 1.095071 9.754788 11.222614 11.755441 12.208850 13.158730 13.568156 13.980830 5.941800 5.914430 6.135013 7.366316 9.011526 8.132446 9.324405 7.956349 4.348879 2.517847 2.522653 0.000000 11.854268 4.970217 4.052886 2.558625 9.014982 7.583751 5.592827 9.322096 6.861043 7.188011 5.081796 5.987243 5.211281 10.613775 8.552407 11.176192 9.210768 10.524888 2.668659 2.170744 1.094674 3.440470 2.180916 3.929430 3.425204 9.609579 9.574540 7.469476 7.986249 5.955791 4.476740 5.038695 6.170739 7.567536 12.217988 8.832722 11.149418 0.000000 10.858235 4.965504 2.390755 4.019430 7.898110 6.407330 4.655243 8.874888 5.928371 5.731668 3.714336 4.384247 4.727598 10.196212 8.720204 11.220777 9.879469 11.073390 2.770128 2.175922 3.443124 1.092831 3.932180 2.176495 3.423340 8.220856 8.245224 6.757534 6.435097 4.128731 4.949735 3.997952 5.701243 7.806012 12.220764 9.957610 11.990058 4.335954 0.000000 14.198577 2.917937 5.831549 4.974306 11.299885 9.816068 7.739741 11.739418 9.095390 9.299443 7.116462 7.976686 7.245603 13.049135 11.035447 13.669129 11.733743 13.049138 4.674739 3.451335 2.182789 3.932731 1.093410 3.454884 2.179119 11.835385 11.809077 9.722591 10.046668 7.749944 6.640402 6.780837 8.175911 10.036280 14.709073 11.354880 13.679035 2.529942 5.025533 0.000000 13.367993 2.915948 4.816249 5.857983 10.420379 8.928214 7.082404 11.379084 8.404445 8.215249 6.203961 6.845168 6.897627 12.703308 11.159344 13.698367 12.260382 13.489712 4.727505 3.449550 3.928324 2.182967 3.454436 1.093480 2.177951 10.727316 10.748807 9.177688 8.853081 6.441897 6.962300 6.038145 7.819289 10.210986 14.703956 12.246429 14.367604 5.022869 2.522345 4.349956 0.000000 0.6799731 0.0525320 0.0507224 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= 267 267 268 271 272 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18145 NPrTT= 91522 LenC2= 13709 LenP2D= 42102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.58D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 264 264 265 265 266 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1878.49601218285 -1878.52012643644 -0.024114253597 -1878.78857763563 -0.268451199191 -1877.85940293439 0.929174701244 -1878.87336621690 -1.013963282515 -1878.96271891003 -0.089352693124 -1878.96696113503 -0.004242225002 -1878.96719596853 -0.000234833504 -1878.96726205356 -0.000066085025 -1878.96727139329 -0.000009339729 -1878.96738129910 -0.000109905809 -1878.96738995053 -0.000008651429 -1878.96738677501 0.000003175513 -1878.96739042962 -0.000003654603 -1878.96739055890 -0.000000129284 -1878.96739056105 -0.000000002153 -1878.96739056118 -0.000000000129 -1878.96739056121 -0.000000000023 -1878.96739056128 -0.000000000075 -1878.96739056 19 1.872905976566e+03 -8.786543649644e+03 2.850828346724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 402653184 MDV= 402470307 LenX= 402470307 LenY= 402381062 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. -1.77776218e-01 -9.27098991e-02 -4.17274927e-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 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001456428 0.042721792 0.021435353 0.045130994 0.002606032 -0.002184338 0.004993615 0.013050198 -0.007138054 -0.030223036 -0.051743628 0.035167715 -0.006245671 0.015567719 -0.011237952 -0.005659849 0.003834129 -0.006092867 0.000348921 -0.000349816 -0.000625416 -0.002479440 0.003821106 -0.004750799 -0.001266028 -0.000788669 0.001374582 -0.001794394 -0.001717070 -0.004288529 -0.002726401 0.000654807 -0.004816906 0.001793176 -0.000143062 -0.001788615 0.006133813 -0.001070920 0.012818109 -0.003469696 -0.027011843 -0.010980999 0.001648886 -0.001460445 -0.002885811 -0.004010939 -0.000908571 0.006816960 -0.000283961 -0.010986895 -0.005022088 -0.005045640 -0.007571195 0.003896256 0.033584320 0.037659587 -0.025768405 -0.008694938 -0.005688762 0.003797579 -0.002898171 -0.007267312 0.004969143 -0.004282207 0.009880059 -0.006264421 0.000277829 -0.007083597 0.004416529 -0.001418302 0.006434959 -0.004110717 -0.020782212 -0.001460526 0.001186918 -0.000259648 -0.006004262 0.002607333 0.003284360 -0.003533488 0.002969157 -0.000518006 0.001212634 0.002337312 -0.003206582 -0.000029006 -0.004518412 0.003461962 -0.000449430 -0.002162723 0.000930163 0.000134660 0.000480353 0.004417937 0.001628043 0.000090105 -0.003897341 0.001978115 0.000322812 0.001901005 0.000268639 -0.003597125 -0.001157027 0.001141984 0.002410156 -0.000408248 -0.003712454 -0.001641736 -0.002414261 -0.002734725 0.002245537 -0.000961538 0.000579405 -0.000293444 0.000959052 -0.001721275 0.001045087 0.002009869 -0.001075069 0.000612240 0.001771206 0.001338152 -0.000829878 0.051743628 0.011328590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1878.98694704571 -1878.98696550991 -0.000018464200 -1878.98696532395 0.000000185959 -1878.98696558129 -0.000000257337 -1878.98696559854 -0.000000017254 -1878.98696560656 -0.000000008021 -1878.98696560693 -0.000000000372 -1878.98696560697 -0.000000000031 -1878.98696560695 0.000000000013 -1878.98696561 9 1.871543829569e+03 -8.663429715882e+03 2.789989584874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 402653184 MDV= 402470307 LenX= 402470307 LenY= 402381062 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 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22402 0.97469 1.01003 1.08719 0.93001 1.79946 1.78571 1.80238 0.22767 0.22872 0.22774 0.88015 0.70511 0.91415 0.90233 0.65254 0.97620 0.74384 1.22401 0.97467 1.01028 1.08977 0.92814 1.78175 1.80327 1.80243 0.22886 0.22725 0.22772 0.65689 0.93020 0.91496 0.55655 0.96637 0.97201 1.13233 0.85934 0.94112 0.91708 1.04192 1.14419 1.25033 0.25918 0.34475 0.43970 1.13253 0.85913 0.97616 0.85990 1.24609 1.09537 1.03376 0.36282 0.29333 0.35938 1.17420 0.81411 0.71823 0.72860 0.86602 0.90374 0.93153 0.10215 0.17370 0.26473 1.17440 0.81396 0.75472 0.40241 0.89735 0.76717 0.91665 -0.14703 0.20574 -0.28305 1.17439 0.81390 0.75640 0.39462 0.91771 0.76569 0.89865 -0.12596 0.19774 -0.13067 1.17441 0.81395 0.75652 0.36527 0.87930 0.90615 0.79169 -0.22644 -0.15477 0.13717 1.17437 0.81391 0.74806 0.58349 0.91293 0.77600 0.93047 0.12894 0.24879 0.21954 1.17438 0.81406 0.75038 0.56044 0.91186 0.77216 0.93113 0.10791 0.25076 0.16874 1.17443 0.81388 0.76683 0.37189 0.71790 0.85324 0.96240 -0.04661 0.18914 -0.05944 1.17436 0.81405 0.75190 0.54325 0.92720 0.77371 0.92357 0.09288 0.24277 0.11786 1.17417 0.81428 0.72132 0.74019 0.92836 0.93897 0.87295 0.22692 0.23104 0.17533 1.17451 0.81382 0.74169 0.74496 0.90824 0.76227 0.85735 0.07383 0.03526 0.22612 1.17439 0.81400 0.75322 0.56342 0.93009 0.89742 0.78466 0.19619 0.02271 0.22292 1.17438 0.81408 0.75438 0.51897 0.92278 0.89869 0.79419 0.16493 -0.01446 0.20932 1.17441 0.81414 0.75507 0.52407 0.89532 0.93227 0.78015 0.01816 0.14622 0.20287 1.17442 0.81416 0.75552 0.53517 0.90370 0.91263 0.78745 0.05422 0.07414 0.22182 1.17463 0.81383 0.80535 0.24770 0.91337 0.78365 0.74681 0.09737 0.12858 0.14845 1.17433 0.81393 0.75258 0.46958 0.88341 0.90715 0.82553 -0.08244 -0.15145 0.15636 1.17441 0.81401 0.75667 0.55933 0.92289 0.91147 0.76849 0.05008 0.16272 0.20606 1.17441 0.81399 0.75643 0.56708 0.92496 0.90919 0.76818 0.03896 0.16330 0.20744 1.17437 0.81409 0.75334 0.52707 0.92406 0.89863 0.79673 0.02211 0.09716 0.20135 1.17438 0.81408 0.75351 0.51921 0.91913 0.90172 0.79770 0.00311 0.10934 0.20611 1.17454 0.81396 0.75663 0.63303 0.75492 0.93327 0.83345 -0.04080 0.03549 0.20364 0.50623 0.24871 0.50922 0.24599 0.51510 0.23548 0.51563 0.24252 0.51184 0.23744 0.50482 0.22751 0.50735 0.25953 0.51130 0.25944 0.51328 0.22754 0.51182 0.23228 0.51509 0.25165 0.51494 0.25009 0.50912 0.21518 0.51038 0.20878 0.51058 0.22663 0.51062 0.22812 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 Cl Cl O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.071944 -0.038975 -0.329923 -0.218469 -0.677023 0.497677 0.337533 0.556754 -0.536502 -0.441812 0.256365 -0.361549 -0.823528 -0.338048 -0.359037 -0.237272 -0.242693 -0.233224 0.140268 0.251033 -0.326122 -0.323929 -0.208914 -0.198310 -0.098155 0.245064 0.244786 0.249429 0.241852 0.250721 0.267663 0.233124 0.229262 0.259182 0.255902 0.233255 0.234979 0.275704 0.280837 0.262786 0.261255 0.00000 1.46869671e-01 -1.28280722e-01 -3.48969866e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3733 -0.3261 -0.0887 0.5035 -164.9936 -155.0180 -153.3079 10.0312 -2.5081 -3.3958 -7.2204 2.7552 4.4653 10.0312 -2.5081 -3.3958 -90.4301 -88.7390 25.7623 16.7606 -97.3534 50.2792 -6.4375 -12.9326 22.9141 -4.1184 -24295.4369 -1489.3285 -819.5687 1076.6493 -115.5897 635.8525 117.9146 200.5185 141.4271 -3917.9055 -4074.7066 -404.2341 -175.8125 33.7558 182.2746 0 -1878.9869656 4.298E-9 4.485E-6 -5.3682042,2.0483938,3.3198104,7.4579397,-1.8647009,-2.5246958 C01 [X(C21H16Cl2O2)] 0.1468697 -0.1282807 -0.034897 @ -0.000007925 0.000011828 0.000003694 -0.000000705 -0.000001151 -0.000002144 -0.000011393 -0.000003718 -0.000007368 0.000009259 0.000012417 -0.000008078 0.000006142 -0.000004118 0.000009162 -0.000002919 0.000003006 -0.000002069 -0.000004798 -0.000002243 0.000002146 -0.000001029 0.000015029 0.000001434 0.000001587 -0.000003020 0.000000507 -0.000002487 -0.000001235 0.000001476 0.000014074 0.000003602 0.000006816 0.000002645 0.000003279 -0.000001448 -0.000000996 -0.000000531 0.000000191 0.000007452 -0.000016136 0.000001096 -0.000000296 -0.000004730 -0.000000193 -0.000001282 0.000003267 0.000001096 0.000001156 0.000000497 -0.000001212 -0.000002367 0.000001254 0.000000514 -0.000011937 -0.000016513 0.000008947 0.000005892 0.000003334 -0.000001904 -0.000002667 -0.000000891 -0.000001779 -0.000000445 -0.000000946 -0.000001171 0.000000088 -0.000001541 -0.000001920 -0.000000503 -0.000000298 -0.000001297 0.000002489 -0.000001433 -0.000002536 -0.000000508 -0.000000405 -0.000001557 -0.000002513 0.000002319 -0.000001903 0.000001040 -0.000000118 0.000001757 -0.000000457 0.000002703 0.000000604 -0.000001388 0.000001270 -0.000000013 0.000001264 -0.000000888 -0.000001246 0.000001890 -0.000001459 0.000001253 0.000000904 -0.000000756 0.000000670 0.000001055 0.000000886 0.000001257 0.000000139 -0.000000080 0.000002601 -0.000000022 0.000000666 -0.000001368 -0.000000606 0.000000637 0.000000270 0.000000295 -0.000001646 -0.000002592 -0.000000043 -0.000000122 0.000000216 -0.000000177 -0.000001450 -0.000002683 0.000000091 -0.000000565 -0.000001229 355.1294999999997 AuxInfo=1/0/N:13,17,18,15,16,10,21,22,23,24,12,9,5,7,6,20,8,25,14,11,19,2,1,4,3/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:41ClClOO1CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s6s7;s6;s3s7;s10s11;s7;s1s8;s8;s14;s15;s16s17;s3s4;s19;s20;s20;s21;s22;s2s23s24;s5;s5;s9;s10;s12;s13;s13;s13;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000223517 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H16Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.1294999999997 0 1 AuxInfo=1/0/N:13,17,18,15,16,10,21,22,23,24,12,9,5,7,6,20,8,25,14,11,19,2,1,4,3/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:41ClClOO1CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s6s7;s6;s3s7;s10s11;s7;s1s8;s8;s14;s15;s16s17;s3s4;s19;s20;s20;s21;s22;s2s23s24;s5;s5;s9;s10;s12;s13;s13;s13;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18497.inp" -scrdir="/scratch/" chk=000223517-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223517 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 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000098 0.000030 0.103131 0.026788 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.430577e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2122.9093414344 298 688 298 96 96 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 41 41 41 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 0 355.1294999999997 AuxInfo=1/0/N:13,17,18,15,16,10,21,22,23,24,12,9,5,7,6,20,8,25,14,11,19,2,1,4,3/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:41ClClOO1CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s6s7;s6;s3s7;s10s11;s7;s1s8;s8;s14;s15;s16s17;s3s4;s19;s20;s20;s21;s22;s2s23s24;s5;s5;s9;s10;s12;s13;s13;s13;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.522666 0.000000 8.773020 6.783382 0.000000 9.308408 6.889176 2.346821 0.000000 3.150766 12.557269 5.774446 6.466921 0.000000 4.598380 11.034873 4.252425 5.062442 1.522513 0.000000 6.583433 8.996117 2.481089 3.230500 3.870866 2.484989 0.000000 2.820866 13.291915 6.594964 6.776923 1.529847 2.575058 4.550829 0.000000 5.170703 10.391014 3.743666 4.381595 2.552343 1.418369 1.415093 3.231045 0.000000 5.692703 10.373961 3.721873 4.790276 2.558701 1.415718 2.856974 3.628291 2.436128 0.000000 7.350633 8.218114 1.438211 2.814805 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5.211281 10.613774 8.552408 11.176192 9.210768 10.524888 2.668660 2.170744 1.094675 3.440471 2.180916 3.929430 3.425204 9.609579 9.574540 7.469476 7.986249 5.955791 4.476740 5.038696 6.170739 7.567536 12.217988 8.832722 11.149418 0.000000 10.858236 4.965504 2.390755 4.019430 7.898110 6.407329 4.655244 8.874888 5.928371 5.731668 3.714336 4.384248 4.727598 10.196212 8.720205 11.220777 9.879469 11.073390 2.770128 2.175923 3.443124 1.092831 3.932180 2.176494 3.423340 8.220857 8.245223 6.757534 6.435097 4.128731 4.949735 3.997952 5.701243 7.806012 12.220764 9.957610 11.990058 4.335955 0.000000 14.198577 2.917936 5.831548 4.974306 11.299885 9.816067 7.739741 11.739418 9.095389 9.299443 7.116462 7.976686 7.245603 13.049135 11.035447 13.669129 11.733743 13.049137 4.674739 3.451333 2.182788 3.932731 1.093410 3.454884 2.179118 11.835385 11.809076 9.722590 10.046668 7.749944 6.640402 6.780837 8.175911 10.036280 14.709073 11.354879 13.679035 2.529942 5.025533 0.000000 13.367993 2.915948 4.816250 5.857983 10.420379 8.928214 7.082405 11.379084 8.404445 8.215249 6.203961 6.845168 6.897627 12.703308 11.159345 13.698367 12.260382 13.489712 4.727505 3.449550 3.928324 2.182967 3.454436 1.093480 2.177951 10.727317 10.748807 9.177688 8.853080 6.441897 6.962300 6.038145 7.819290 10.210986 14.703956 12.246428 14.367604 5.022870 2.522345 4.349956 0.000000 C21H16Cl2O2 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 0 355.1294999999997 AuxInfo=1/0/N:13,17,18,15,16,10,21,22,23,24,12,9,5,7,6,20,8,25,14,11,19,2,1,4,3/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:41ClClOO1CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s6s7;s6;s3s7;s10s11;s7;s1s8;s8;s14;s15;s16s17;s3s4;s19;s20;s20;s21;s22;s2s23s24;s5;s5;s9;s10;s12;s13;s13;s13;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6799731 0.0525320 0.0507224 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= 18145 NPrTT= 91522 LenC2= 13709 LenP2D= 42102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.58D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 261 262 262 263 263 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1878.55049256703 -1878.50177158803 0.048720978992 -1878.75994735292 -0.258175764888 -1878.09576590193 0.664181450989 -1878.93175771551 -0.835991813577 -1878.97834884242 -0.046591126908 -1878.98653864447 -0.008189802058 -1878.98674870348 -0.000210059002 -1878.98679458960 -0.000045886126 -1878.98680244433 -0.000007854730 -1878.98692521883 -0.000122774494 -1878.98693700729 -0.000011788462 -1878.98693247780 0.000004529491 -1878.98693757605 -0.000005098248 -1878.98693777858 -0.000000202529 -1878.98693778174 -0.000000003160 -1878.98693778203 -0.000000000295 -1878.98693778202 0.000000000012 -1878.98693778207 -0.000000000052 -1878.98693778 19 1.871544113942e+03 -8.663430367048e+03 2.789989973890e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289108 IEndB= 289108 NGot= 939524096 MDV= 939340731 LenX= 939340731 LenY= 939251486 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523384 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= 640000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 7.28D+02 1.47D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.90D+02 2.70D+00. 123 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 8.94D-01 1.49D-01. 123 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 9.98D-04 3.30D-03. 101 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 2.53D-07 3.36D-05. 18 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 3.92D-11 5.30D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 9.51D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 614 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.684 -2.080 223.031 9.161 5.839 151.036 642.143 -2.998 471.159 31.776 18.351 278.208 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5196S Sun Dec 3 12:51:46 2017 -100.71763 -100.70370 -18.82088 -18.77276 -10.04441 -9.98848 -9.97119 -9.96752 -9.94590 -9.93845 -9.93835 -9.93780 -9.93720 -9.93350 -9.92885 -9.92345 -9.92118 -9.91791 -9.91723 -9.91432 -9.91400 -9.91397 -9.91369 -9.91074 -9.89566 -9.19665 -9.18272 -7.02239 -7.00882 -7.00821 -7.00820 -6.99495 -6.99454 -1.02139 -0.94888 -0.82844 -0.81266 -0.79381 -0.78147 -0.75961 -0.73259 -0.70950 -0.70778 -0.70612 -0.68298 -0.66999 -0.63529 -0.63083 -0.59552 -0.58174 -0.56174 -0.55498 -0.54678 -0.53461 -0.51306 -0.49662 -0.46579 -0.45198 -0.44898 -0.44024 -0.43570 -0.42411 -0.41884 -0.41265 -0.40635 -0.40471 -0.40089 -0.39529 -0.38739 -0.38271 -0.38070 -0.37554 -0.37087 -0.36345 -0.35583 -0.34901 -0.34505 -0.33821 -0.33414 -0.32658 -0.32109 -0.31448 -0.31288 -0.30313 -0.30216 -0.29045 -0.28218 -0.27600 -0.26952 -0.25690 -0.24526 -0.24024 -0.23623 -0.22703 -0.22185 -0.21703 -0.10276 -0.06632 -0.05210 -0.04874 -0.04504 -0.03829 -0.02685 -0.01755 -0.01361 0.05491 0.07717 0.08390 0.08592 0.09129 0.09271 0.10638 0.11290 0.11952 0.12626 0.12943 0.13185 0.13561 0.13607 0.13833 0.14192 0.14799 0.15201 0.15534 0.16285 0.16769 0.17120 0.17475 0.18082 0.18472 0.19269 0.20742 0.21357 0.21668 0.22257 0.22876 0.24341 0.24397 0.25176 0.25450 0.25743 0.26249 0.26883 0.27289 0.28506 0.28655 0.28968 0.29833 0.30447 0.30927 0.31425 0.31762 0.32467 0.32632 0.33359 0.33554 0.34286 0.34535 0.35458 0.35851 0.35967 0.36362 0.36424 0.36946 0.37100 0.37266 0.37968 0.38220 0.38756 0.38912 0.39195 0.39729 0.39925 0.40230 0.40689 0.41321 0.41548 0.41815 0.42847 0.43262 0.43873 0.44316 0.46063 0.46851 0.47674 0.48094 0.48582 0.49889 0.50440 0.50636 0.51654 0.51869 0.53393 0.54546 0.54749 0.56600 0.57533 0.59571 0.60361 0.60879 0.61705 0.61951 0.62354 0.63326 0.64048 0.65368 0.66651 0.67429 0.67745 0.68831 0.70039 0.71030 0.71891 0.72277 0.73368 0.73574 0.74892 0.75561 0.78416 0.79295 0.81919 0.83011 0.85809 0.86309 0.88146 0.89766 0.90365 0.91200 0.91981 0.93273 0.93724 0.94884 0.95571 0.96331 0.98009 0.98547 1.00207 1.01199 1.01724 1.02872 1.03382 1.04838 1.07478 1.09245 1.10296 1.11454 1.13211 1.14364 1.16652 1.17180 1.18020 1.19924 1.22250 1.24439 1.25884 1.30000 1.30868 1.33287 1.35977 1.41719 1.43959 1.45268 1.47444 1.71771 1.78128 5.86045 5.88393 5.89242 5.89521 5.91329 5.93246 8.79296 8.84576 22.24044 22.27978 22.36128 22.44835 22.52521 22.53173 22.54391 22.55227 22.56640 22.58593 22.62789 22.63829 22.64434 22.65406 22.66737 22.67677 22.69034 22.71439 22.74954 22.77209 22.78911 41.53719 41.55987 217.69458 217.75184 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 Cl Cl O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.071971 -0.038974 -0.329989 -0.218519 -0.677077 0.497615 0.337606 0.556876 -0.536578 -0.441765 0.256638 -0.361690 -0.823633 -0.338035 -0.359140 -0.237298 -0.242646 -0.233249 0.140390 0.251051 -0.326161 -0.323858 -0.208945 -0.198249 -0.098189 0.245091 0.244787 0.249451 0.241827 0.250726 0.267637 0.233123 0.229283 0.259175 0.255921 0.233245 0.234996 0.275730 0.280764 0.262788 0.261247 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 Cl Cl O O C C C C C C C C C C C C C C C C C C C C C -0.071971 -0.038974 -0.329989 -0.218519 -0.187200 0.497615 0.337606 0.556876 -0.287126 -0.199938 0.256638 -0.110964 -0.093590 -0.338035 -0.099965 0.018624 -0.009401 0.001747 0.140390 0.251051 -0.050431 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