Gaussian 09 GINC-KIMIK2079 CBGUSER 000253420 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 269.98826099999985 0 1 AuxInfo=1/0/N:12,10,11,15,16,8,9,13,14,1,2,6,7,4,5,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:15.1,16.4/rA:35ClClP4OO1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s6;s8;s9;s10s11;s7;s7;s1s13;s2s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15906.inp" -scrdir="/scratch/" chk=000253420.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 000253420 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 35 35 31 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 2 2 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 (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 1 2 3 3 3 3 4 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 15 16 4 5 6 7 31 8 9 13 14 10 17 18 11 19 20 12 21 22 12 23 24 25 26 15 27 28 16 29 30 32 33 34 35 1.7912 1.7882 1.6846 1.4839 1.7442 1.7328 0.9899 1.499 1.4983 1.4867 1.4824 1.5393 1.1205 1.1151 1.5391 1.1146 1.117 1.5334 1.1092 1.1054 1.5335 1.1053 1.1088 1.1068 1.1061 1.5346 1.1137 1.1185 1.535 1.1173 1.1214 1.1115 1.1048 1.1081 1.1057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 8 3 3 13 6 6 6 10 10 17 6 6 6 11 11 19 8 8 8 12 12 21 9 9 9 12 12 23 10 10 10 11 11 25 7 7 7 15 15 27 7 7 7 16 16 29 1 1 1 13 13 32 2 2 2 14 14 34 3 3 3 3 3 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 6 7 6 7 7 31 8 9 9 13 14 14 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 12 23 24 23 24 24 11 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 13 32 33 32 33 33 14 34 35 34 35 35 108.9945 102.8303 104.4814 119.4309 114.7146 104.8126 114.7607 112.0143 112.8698 113.2923 119.213 115.1229 116.4305 109.4009 108.6324 113.0314 108.6631 109.3843 107.6273 109.2471 112.9836 108.4877 109.1216 109.074 107.8541 111.1382 109.4386 109.6147 109.5307 110.527 106.4761 111.0159 109.6239 109.4023 110.6023 109.6388 106.4459 110.0677 110.2143 110.0643 110.2274 110.1002 106.0977 106.7785 111.988 112.7018 110.1057 109.6565 105.6334 113.7247 108.3502 109.2551 109.6719 110.2323 105.2445 108.1814 108.1268 108.1516 111.533 112.3519 108.3593 107.9087 107.9269 107.9138 112.9746 112.4162 107.5037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 3 9 9 9 3 3 3 8 8 8 3 3 3 14 14 14 3 3 3 13 13 13 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 31 31 31 8 9 8 9 8 9 13 14 13 14 13 14 10 17 18 10 17 18 11 19 20 11 19 20 15 27 28 15 27 28 16 29 30 16 29 30 12 21 22 12 21 22 12 21 22 12 23 24 12 23 24 12 23 24 11 25 26 11 25 26 11 25 26 10 25 26 10 25 26 10 25 26 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 7.5176 -120.1713 130.5824 175.1083 45.8035 54.3268 -74.9781 -75.895 154.8002 76.0015 -69.6347 -164.7285 49.6353 -31.7888 -177.425 172.8401 54.3653 -65.014 -58.0758 -176.5506 64.0701 -172.9929 65.3404 -54.1955 58.3615 -63.3052 177.1589 111.6993 -127.707 -8.7634 -103.0998 17.4939 136.4375 77.9327 -159.8466 -45.6853 -68.6893 53.5314 167.6927 55.9872 -65.1136 178.4595 174.4429 53.3421 -63.0848 -68.3196 170.5796 54.1527 -56.5837 -179.0757 64.5493 67.3885 -55.1034 -171.4784 -175.0157 62.4923 -53.8827 -55.9973 65.7899 -177.5272 65.0493 -173.1635 -56.4805 -177.9404 -56.1532 60.5297 56.3029 -65.4765 177.8113 178.226 56.4466 -60.2656 -64.691 173.5296 56.8175 -179.5376 -60.7458 61.149 58.6722 177.464 -60.6412 -57.1437 61.6481 -176.4571 177.2313 -63.5366 58.3515 55.7435 174.9756 -63.1363 -59.6836 59.5485 -178.5634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 210 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 35 35 35 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= 10731 NPrTT= 51111 LenC2= 9514 LenP2D= 29352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.46D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00301 0.00324 0.00327 0.00386 0.00485 0.00551 0.00680 0.00870 0.00913 0.01367 0.01810 0.02201 0.02670 0.04017 0.04331 0.04447 0.04493 0.04869 0.04945 0.05068 0.05335 0.05412 0.05454 0.05505 0.05576 0.05757 0.05800 0.05884 0.06169 0.06696 0.07903 0.07972 0.07999 0.08072 0.08662 0.08780 0.08914 0.09094 0.09196 0.09375 0.10987 0.11475 0.11993 0.12277 0.12556 0.12765 0.14551 0.15593 0.15917 0.16044 0.16107 0.16188 0.16473 0.17592 0.19076 0.21359 0.21729 0.22219 0.22406 0.22752 0.23900 0.24504 0.25729 0.26974 0.27402 0.27503 0.28305 0.28372 0.28810 0.29206 0.29513 0.30749 0.31477 0.31617 0.31733 0.31845 0.31875 0.31993 0.32096 0.32167 0.32301 0.32548 0.32695 0.32733 0.32876 0.32967 0.33009 0.33079 0.33105 0.33153 0.33265 0.33503 0.34314 0.35731 0.36721 0.37779 0.49608 0.66027 RFO step: Lambda=-9.07670435D-09. 1 2 0.00040959 0.00000011 0.00000013 0.00000010 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 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 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 3.57459 3.57343 3.30813 3.02641 3.29305 3.29424 1.87232 2.82046 2.81994 2.79633 2.80084 2.91632 2.08896 2.10343 2.91475 2.10474 2.07999 2.92144 2.09349 2.09181 2.92106 2.09170 2.09191 2.09725 2.08960 2.90261 2.09231 2.08471 2.90837 2.08814 2.08381 2.07528 2.07893 2.07822 2.07985 1.97303 1.70786 1.86564 2.14362 1.92617 1.82005 1.94649 2.02638 2.08939 1.98385 2.10534 2.07086 2.07092 1.92018 1.89747 1.92417 1.93347 1.91097 1.87716 1.90952 1.92514 1.89025 1.91000 1.93541 1.89349 1.93748 1.90810 1.90057 1.90767 1.93290 1.87596 1.93705 1.89976 1.90037 1.93040 1.91694 1.87807 1.92630 1.90833 1.92461 1.90795 1.92931 1.86625 1.92675 1.92147 1.91348 1.91446 1.91595 1.87093 1.94780 1.89324 1.91089 1.91824 1.90428 1.88844 1.90587 1.84969 1.84276 1.95206 1.96746 1.93856 1.90705 1.84526 1.84474 1.94645 1.96717 1.94582 -0.26096 -2.54365 1.86181 -3.08616 0.70840 1.03282 -1.45581 -1.17077 2.62378 0.78747 -2.06506 2.93956 0.08703 -1.00991 2.42074 2.74005 0.61993 -1.43380 -1.01550 -3.13562 1.09383 -2.75497 1.42631 -0.64345 1.02473 -1.07718 3.13624 1.94964 -2.21734 -0.16321 -1.48102 0.63519 2.68932 1.39005 -2.77736 -0.72007 -1.46825 0.64753 2.70482 0.95859 -1.14729 3.09097 3.05707 0.95119 -1.09373 -1.15866 3.01864 0.97372 -0.98257 -3.11101 1.12951 1.12856 -0.99989 -3.04255 -3.06644 1.08831 -0.95436 -0.94937 1.14996 -3.08602 1.15676 -3.02709 -0.97989 -3.06284 -0.96351 1.08370 0.96422 -1.13534 3.09810 3.07469 0.97513 -1.07461 -1.13807 3.04555 0.99581 3.07159 -1.16994 1.02928 0.95123 2.99288 -1.09108 -1.10021 0.94144 3.14066 2.99237 -1.25720 0.94701 0.89119 2.92480 -1.15417 -1.17684 0.85677 3.06098 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00002 0.00006 0.00005 0.00006 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00004 -0.00019 -0.00020 -0.00016 -0.00011 -0.00013 -0.00009 -0.00005 -0.00007 -0.00003 -0.00014 -0.00012 -0.00009 -0.00013 -0.00012 -0.00009 -0.00011 -0.00009 -0.00006 0.00002 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 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 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00009 -0.00010 -0.00003 0.00011 0.00004 -0.00005 0.00016 -0.00011 0.00000 0.00006 -0.00004 0.00003 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00008 -0.00003 0.00003 -0.00004 -0.00001 0.00001 0.00005 0.00002 -0.00004 -0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00004 -0.00004 0.00003 -0.00004 -0.00001 0.00005 0.00000 0.00092 0.00096 0.00090 0.00047 0.00039 0.00057 0.00049 0.00040 0.00032 -0.00016 -0.00033 -0.00031 -0.00048 -0.00024 -0.00041 -0.00007 -0.00008 -0.00010 -0.00004 -0.00005 -0.00007 0.00016 0.00015 0.00013 0.00002 0.00001 -0.00001 -0.00036 -0.00042 -0.00044 -0.00020 -0.00026 -0.00028 0.00034 0.00036 0.00035 0.00016 0.00019 0.00018 0.00004 0.00006 0.00005 0.00006 0.00007 0.00006 0.00006 0.00008 0.00006 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00013 -0.00015 -0.00013 -0.00007 -0.00009 -0.00006 -0.00002 -0.00004 -0.00001 0.00018 0.00019 0.00023 0.00016 0.00017 0.00021 0.00022 0.00022 0.00026 3.57461 3.57344 3.30809 3.02644 3.29303 3.29423 1.87232 2.82043 2.81996 2.79632 2.80085 2.91632 2.08897 2.10343 2.91475 2.10474 2.08000 2.92145 2.09349 2.09180 2.92106 2.09170 2.09191 2.09725 2.08960 2.90259 2.09230 2.08472 2.90835 2.08815 2.08382 2.07528 2.07893 2.07823 2.07985 1.97290 1.70795 1.86554 2.14359 1.92627 1.82009 1.94644 2.02654 2.08928 1.98385 2.10540 2.07082 2.07095 1.92016 1.89749 1.92418 1.93348 1.91096 1.87716 1.90952 1.92514 1.89025 1.91001 1.93539 1.89350 1.93747 1.90809 1.90058 1.90766 1.93290 1.87597 1.93704 1.89977 1.90037 1.93041 1.91694 1.87807 1.92629 1.90833 1.92460 1.90796 1.92931 1.86625 1.92675 1.92143 1.91356 1.91443 1.91598 1.87089 1.94779 1.89325 1.91095 1.91826 1.90425 1.88840 1.90588 1.84967 1.84276 1.95205 1.96744 1.93860 1.90701 1.84529 1.84470 1.94644 1.96722 1.94582 -0.26005 -2.54269 1.86271 -3.08569 0.70878 1.03339 -1.45532 -1.17037 2.62410 0.78732 -2.06539 2.93925 0.08655 -1.01015 2.42033 2.73998 0.61985 -1.43390 -1.01554 -3.13567 1.09376 -2.75481 1.42646 -0.64332 1.02475 -1.07717 3.13623 1.94929 -2.21776 -0.16365 -1.48122 0.63493 2.68903 1.39039 -2.77700 -0.71972 -1.46808 0.64772 2.70500 0.95863 -1.14723 3.09102 3.05713 0.95127 -1.09367 -1.15861 3.01872 0.97378 -0.98255 -3.11099 1.12953 1.12858 -0.99987 -3.04253 -3.06640 1.08833 -0.95433 -0.94939 1.14995 -3.08603 1.15672 -3.02712 -0.97992 -3.06287 -0.96353 1.08368 0.96420 -1.13537 3.09807 3.07468 0.97511 -1.07464 -1.13808 3.04553 0.99579 3.07146 -1.17010 1.02915 0.95116 2.99279 -1.09115 -1.10023 0.94140 3.14064 2.99255 -1.25701 0.94724 0.89135 2.92497 -1.15396 -1.17663 0.85699 3.06125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001564 0.000410 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.718473e-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 1 2 3 3 3 3 4 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 15 16 4 5 6 7 31 8 9 13 14 10 17 18 11 19 20 12 21 22 12 23 24 25 26 15 27 28 16 29 30 32 33 34 35 1.8916 1.891 1.7506 1.6015 1.7426 1.7432 0.9908 1.4925 1.4922 1.4798 1.4821 1.5433 1.1054 1.1131 1.5424 1.1138 1.1007 1.546 1.1078 1.1069 1.5458 1.1069 1.107 1.1098 1.1058 1.536 1.1072 1.1032 1.539 1.105 1.1027 1.0982 1.1001 1.0997 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 3 8 3 3 13 6 6 6 10 10 17 6 6 6 11 11 19 8 8 8 12 12 21 9 9 9 12 12 23 10 10 10 11 11 25 7 7 7 15 15 27 7 7 7 16 16 29 1 1 1 13 13 32 2 2 2 14 14 34 3 3 3 3 3 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 6 7 6 7 7 31 8 9 9 13 14 14 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 12 23 24 23 24 24 11 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 13 32 33 32 33 33 14 34 35 34 35 35 113.0462 97.8529 106.8935 122.8202 110.3612 104.2813 111.5257 116.1028 119.7133 113.6664 120.6272 118.6516 118.6549 110.0185 108.717 110.247 110.7795 109.4905 107.5534 109.4072 110.3027 108.3031 109.4352 110.8909 108.4888 111.0092 109.326 108.8948 109.3017 110.7471 107.4845 110.9845 108.8485 108.8834 110.6037 109.8325 107.6056 110.3686 109.3391 110.272 109.3176 110.5413 106.9283 110.3949 110.0919 109.6343 109.6905 109.776 107.1962 111.6005 108.4748 109.4862 109.9073 109.1074 108.1994 109.1984 105.9796 105.5824 111.8451 112.7274 111.0713 109.2659 105.7255 105.6956 111.5232 112.7104 111.4873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 3 9 9 9 3 3 3 8 8 8 3 3 3 14 14 14 3 3 3 13 13 13 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 31 31 31 8 9 8 9 8 9 13 14 13 14 13 14 10 17 18 10 17 18 11 19 20 11 19 20 15 27 28 15 27 28 16 29 30 16 29 30 12 21 22 12 21 22 12 21 22 12 23 24 12 23 24 12 23 24 11 25 26 11 25 26 11 25 26 10 25 26 10 25 26 10 25 26 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 -14.9522 -145.7405 106.6736 -176.8237 40.5881 59.1761 -83.412 -67.0803 150.3315 45.1189 -118.3193 168.4246 4.9864 -57.8635 138.6983 156.9935 35.5196 -82.1506 -58.1839 -179.6578 62.672 -157.8479 81.7216 -36.8671 58.7126 -61.7178 179.6934 111.7063 -127.0442 -9.3511 -84.8561 36.3934 154.0865 79.6441 -159.1307 -41.2569 -84.1243 37.1008 154.9747 54.9229 -65.735 177.0996 175.1573 54.4994 -62.666 -66.3866 172.9555 55.7902 -56.297 -178.2478 64.7164 64.6616 -57.2892 -174.3251 -175.6939 62.3553 -54.6806 -54.3951 65.8879 -176.8157 66.2773 -173.4397 -56.1434 -175.4879 -55.2049 62.0914 55.2456 -65.0503 177.5081 176.1668 55.8708 -61.5708 -65.2068 174.4972 57.0557 175.9893 -67.0327 58.9732 54.5016 171.4796 -62.5145 -63.0376 53.9403 179.9463 171.4502 -72.0322 54.2599 51.0612 167.5788 -66.1291 -67.4282 49.0894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.98826099999985 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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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74381 1.22407 0.97363 1.01223 1.08017 0.92141 1.80297 1.78830 1.79742 0.22751 0.22844 0.22783 0.92407 0.74012 0.85490 0.96422 0.65633 0.84896 0.74381 1.22407 0.97368 1.01216 1.08080 0.92251 1.78605 1.80079 1.80180 0.22853 0.22762 0.22751 0.71278 0.89703 0.91005 0.59802 0.91597 0.94629 0.74219 1.22738 0.95330 1.02699 1.03138 0.15909 1.83144 1.83237 1.83042 0.16498 0.16494 0.16565 0.59000 0.58764 0.56200 0.35049 0.24724 0.21208 1.13226 0.85960 0.92565 0.95103 1.29792 1.03446 1.14362 0.57177 0.30260 0.47101 1.13250 0.85917 0.95169 0.99228 1.19109 1.09650 1.11878 0.46048 0.39268 0.39904 1.15944 0.83083 0.81504 0.88303 0.92704 1.06293 1.01758 0.20808 0.33586 0.26082 1.15930 0.83105 0.80440 0.82147 0.92481 0.95017 1.17404 0.18285 0.20670 0.44524 1.17434 0.81419 0.72787 0.64511 0.91247 0.89044 0.81589 0.12335 0.14282 0.09426 1.17434 0.81423 0.72890 0.63660 0.83003 0.88591 0.90539 0.05421 0.13905 0.16173 1.17427 0.81422 0.72314 0.62297 0.86606 0.88390 0.91608 0.06903 0.14514 0.17759 1.17428 0.81423 0.72368 0.62150 0.88556 0.89189 0.88753 0.11545 0.13552 0.14103 1.17428 0.81428 0.72405 0.60841 0.88633 0.90252 0.87746 0.14766 0.16699 0.09892 1.17436 0.81422 0.73321 0.61874 0.97308 0.76907 0.87817 0.17794 0.01690 0.12315 1.17437 0.81421 0.73259 0.62729 0.78520 0.93351 0.89832 0.08356 0.18869 0.10609 1.17441 0.81403 0.73405 0.77481 0.97422 0.75121 0.89191 0.30879 0.05320 0.13819 1.17437 0.81415 0.73466 0.74894 0.76262 0.94494 0.92539 0.08214 0.26801 0.13650 0.51386 0.27811 0.50977 0.24955 0.51156 0.27478 0.50738 0.24680 0.51099 0.27536 0.51355 0.28023 0.51382 0.28116 0.51106 0.27941 0.51364 0.28801 0.51522 0.26283 0.51029 0.25848 0.50218 0.22012 0.50722 0.25254 0.50162 0.22081 0.46750 0.13720 0.51158 0.21869 0.50961 0.21643 0.50576 0.20731 0.51066 0.23039 -3.1742 -0.3310 1.0589 3.3625 -120.0358 -129.7609 -121.2791 -3.7365 -0.8686 10.0347 3.6561 -6.0690 2.4128 -3.7365 -0.8686 10.0347 -190.2890 73.0280 1.0784 -53.0880 -20.7769 -7.5703 -33.8182 -5.7073 20.5811 -2.7929 -5231.7212 -2640.1245 -575.3267 -488.1993 -131.1081 -304.6078 25.2346 -75.7324 -42.6887 -1286.7521 -892.8360 -514.9666 -26.9122 -37.8276 -116.8855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.98826099999985 AuxInfo=1/0/N:12,10,11,15,16,8,9,13,14,1,2,6,7,4,5,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:15.1,16.4/rA:35ClClP4OO1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s6;s8;s9;s10s11;s7;s7;s1s13;s2s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.946848 0.000000 5.392615 5.189290 0.000000 5.683737 5.920972 1.750586 0.000000 6.789378 4.862333 1.601507 2.797217 0.000000 5.172022 6.700116 1.742609 2.633409 2.937135 0.000000 4.148124 4.157792 1.743238 2.806606 2.747081 2.752145 0.000000 5.377859 7.016586 2.748271 4.050523 3.526260 1.492522 3.300275 0.000000 6.136795 7.974872 2.800238 2.946132 3.783547 1.492249 4.101219 2.498497 0.000000 5.256514 8.287566 4.061885 5.053470 5.032919 2.487212 4.410589 1.543253 2.957092 0.000000 6.023550 9.115389 4.088262 4.193133 5.214975 2.476987 5.034504 2.949522 1.542420 2.538279 0.000000 6.208269 9.409751 4.658184 5.254808 5.623867 2.920129 5.399594 2.546041 2.544815 1.545959 1.545760 0.000000 2.801475 4.898179 2.803013 3.232947 4.117097 3.279135 1.479756 3.895821 4.465518 4.564457 5.049951 5.507185 0.000000 4.929481 2.804454 2.777286 3.916829 3.020258 4.019941 1.482140 4.285380 5.401427 5.501554 6.411788 6.631269 2.547517 0.000000 1.891591 5.695290 3.787948 4.518281 5.061588 3.702294 2.476512 3.792190 4.937755 4.064788 5.149128 5.231730 1.535994 3.295206 0.000000 5.755326 1.890978 3.452762 4.053559 3.448545 5.012001 2.498973 5.570276 6.216619 6.833641 7.366804 7.816345 3.310831 1.539042 4.406708 0.000000 4.950071 6.226349 2.776832 4.307872 3.461840 2.123317 2.778541 1.105431 3.436589 2.194096 3.940145 3.510267 3.457591 3.520284 3.204731 4.940966 0.000000 6.474470 7.378390 3.175866 4.535824 3.476284 2.148589 4.017742 1.113086 2.789671 2.183314 3.380943 2.840079 4.847096 4.804217 4.833405 6.032499 1.789728 0.000000 7.146017 8.345599 3.232269 3.545034 3.759851 2.149581 4.734093 2.783214 1.113779 3.369731 2.182385 2.823590 5.341600 5.872605 5.817321 6.671213 3.777704 2.611434 0.000000 6.264736 7.937802 2.854989 2.329592 3.888126 2.114224 4.207360 3.428817 1.100684 3.944623 2.191197 3.506105 4.468194 5.534694 5.210658 6.102500 4.229234 3.774895 1.797090 0.000000 4.261169 8.161466 4.225071 5.066886 5.427676 2.777553 4.220102 2.177272 3.383061 1.107828 2.824407 2.179331 4.025511 5.375195 3.312736 6.695551 2.491113 3.094413 4.064871 4.186589 0.000000 5.814754 8.724726 4.881519 6.045497 5.657415 3.437700 5.106360 2.171021 3.950676 1.106937 3.506186 2.197208 5.330726 6.006378 4.626815 7.433063 2.536315 2.475707 4.175795 4.985361 1.785909 0.000000 6.972564 10.048545 4.925662 4.789770 5.942487 3.430122 6.020121 3.949163 2.169649 3.505408 1.106882 2.195167 6.037020 7.400598 6.209195 8.266848 4.986212 4.198327 2.483353 2.531947 3.841802 4.359414 0.000000 5.208641 9.018817 4.230893 4.142171 5.585210 2.749934 4.877636 3.359364 2.170182 2.822729 1.106989 2.185380 4.574893 6.325353 4.617411 7.242999 4.162420 4.059549 3.090052 2.483509 2.657869 3.846307 1.786570 0.000000 7.209405 9.781612 4.989093 5.680497 5.674206 3.345074 5.939435 2.832743 2.824163 2.181295 2.180841 1.109819 6.273213 7.066573 6.080007 8.240947 3.852733 2.674716 2.647821 3.840065 3.092278 2.499369 2.500763 3.096699 0.000000 6.414355 10.303635 5.659369 6.160276 6.700522 3.919260 6.252210 3.506808 3.508063 2.190275 2.193535 1.105769 6.168482 7.503669 5.710420 8.719184 4.354911 3.850175 3.835991 4.355075 2.495789 2.555454 2.553771 2.513319 1.780192 0.000000 2.919173 4.448057 3.572585 3.756935 4.711430 4.318363 2.131020 4.974428 5.453548 5.661357 6.075896 6.599796 1.107204 2.684176 2.175135 3.013164 4.465954 5.889444 6.324141 5.323707 5.077960 6.399201 7.022771 5.539213 7.374384 7.235235 0.000000 2.999098 5.746555 2.784518 2.693262 4.295065 3.004107 2.122202 3.929464 3.892268 4.451194 4.398891 5.110823 1.103182 3.429555 2.173228 4.013431 3.797624 4.901213 4.874824 3.725409 3.896753 5.370417 5.296239 3.815340 5.930793 5.736157 1.779084 0.000000 4.476536 2.895233 3.681559 4.803172 4.061446 4.651843 2.110859 4.705959 6.096824 5.729420 6.923046 7.002751 2.659871 1.104996 2.973565 2.178944 3.789021 5.320508 6.641975 6.303170 5.458833 6.122490 7.967137 6.736727 7.517875 7.774944 2.637097 3.718237 0.000000 5.768888 3.035547 2.871161 4.299264 2.611311 4.061261 2.122046 4.092686 5.433761 5.441836 6.518529 6.587349 3.429943 1.102706 3.997369 2.166950 3.303313 4.373737 5.708519 5.699189 5.519333 5.820951 7.489113 6.611269 6.861593 7.519042 3.741770 4.235387 1.788324 0.000000 6.504733 5.800479 2.306301 0.990788 2.812501 3.463013 3.373727 4.825252 3.680768 5.934870 5.022778 6.102211 3.950187 4.203436 5.332558 4.016927 5.045951 5.167838 4.077619 2.987938 6.016032 6.893770 5.516927 5.050185 6.424916 7.041174 4.294934 3.516246 5.180361 4.521277 0.000000 2.434729 6.447239 3.698850 4.545238 5.010610 3.129293 2.812927 2.994510 4.289420 3.018896 4.308417 4.215094 2.195593 3.823631 1.098193 5.083424 2.558392 4.074731 5.143809 4.740295 2.223001 3.580667 5.388147 3.841699 5.080717 4.655636 3.098264 2.498712 3.654968 4.303331 5.446216 0.000000 2.430305 5.249086 4.279292 5.247981 5.301184 4.372553 2.763436 4.206927 5.731038 4.577981 6.014377 5.913877 2.207991 3.080164 1.100121 4.281671 3.376373 5.142470 6.504980 6.081840 3.921043 4.931815 7.102714 5.583321 6.675383 6.405600 2.566690 3.108523 2.434185 3.703831 5.976256 1.812463 0.000000 6.542315 2.431564 3.240677 3.700370 2.886847 4.948623 2.875187 5.637317 5.995463 7.009718 7.295577 7.842559 3.893746 2.195454 5.122525 1.099748 5.163689 5.952228 6.319988 5.800676 7.010477 7.654948 8.107296 7.288184 8.160143 8.814668 3.749961 4.388422 3.094975 2.458074 3.434830 5.659173 5.126474 0.000000 5.326186 2.431707 3.840923 4.048976 4.175541 5.316079 2.755606 6.029647 6.446190 7.157129 7.503254 8.082954 3.075320 2.210865 4.286182 1.100611 5.455108 6.630966 7.039651 6.203518 6.873249 7.841252 8.382755 7.228907 8.621843 8.919945 2.462697 3.681677 2.594819 3.103317 4.037432 5.099858 4.281351 1.818656 0.000000 0.4250088 0.2282670 0.1713807 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 51111 LenC2= 9472 LenP2D= 29145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.42D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 209 209 209 210 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1874.10519825180 -1874.04082998699 0.064368264813 -1874.39279412312 -0.351964136138 -1874.46736676177 -0.074572638648 -1874.58881214095 -0.121445379177 -1874.58990732916 -0.001095188213 -1874.59054035407 -0.000633024912 -1874.59060074122 -0.000060387144 -1874.59060318212 -0.000002440904 -1874.59060681586 -0.000003633742 -1874.59060741379 -0.000000597927 -1874.59060716836 0.000000245425 -1874.59060749813 -0.000000329766 -1874.59060750625 -0.000000008116 -1874.59060750689 -0.000000000645 -1874.59060750693 -0.000000000043 -1874.59060750696 -0.000000000027 -1874.59060751 17 1.868669006323e+03 -7.686166370533e+03 2.313910730699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24880970e+00 -1.30217718e-01 4.16608106e-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 17 17 15 8 8 7 7 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 -0.002037254 -0.035075007 0.015617232 0.035151511 0.012791484 -0.005474202 0.002952178 -0.077655343 0.056476180 0.002586012 0.012704831 0.032476909 -0.001092292 0.083643377 -0.090873534 -0.004947501 0.004459621 -0.005172731 0.001739941 -0.002172504 0.015152894 0.001334168 -0.011600226 -0.004834703 -0.002279076 -0.000652284 0.015097980 0.001608313 -0.005461854 -0.001643559 -0.000776041 0.000111272 0.004760028 -0.006849519 -0.003614966 0.000660310 -0.002639434 -0.001867793 -0.000842522 0.000706369 -0.002520877 -0.018208208 -0.000548395 0.021171324 -0.016322308 -0.027419083 -0.005728393 0.014367846 -0.008457209 0.009946956 0.002039420 0.001845977 0.001950696 0.003135803 0.002277359 -0.001110047 -0.002773377 -0.001292362 -0.002959981 -0.008381140 0.000507494 0.001687902 0.000328838 0.000529570 0.000868194 -0.001938942 -0.000191579 0.002310806 -0.000094090 0.001201853 0.000615948 -0.001429755 0.000658458 0.001969727 -0.001173396 -0.000052895 -0.000441801 0.000102035 -0.001782558 0.001842234 -0.005250856 0.004435154 0.002811229 -0.008787289 -0.003550111 0.003864287 0.004142463 -0.001443901 -0.005664674 0.007999140 -0.001547912 -0.001732173 -0.000526924 0.008681090 -0.001934143 0.006341027 -0.000794645 0.001655847 0.002560874 0.001640610 -0.005020339 -0.004588398 -0.000154289 0.000806671 -0.002943045 0.090873534 0.017532324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1874.62563072990 -1874.62563877950 -0.000008049603 -1874.62563798461 0.000000794894 -1874.62563888606 -0.000000901446 -1874.62563890172 -0.000000015665 -1874.62563890475 -0.000000003030 -1874.62563890506 -0.000000000307 -1874.62563890512 -0.000000000062 -1874.62563891 8 1.867898930807e+03 -7.625095961663e+03 2.283858443636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 -100.692700 -100.687961 -76.505344 -18.797003 -18.742390 -14.038108 -14.028002 -9.963295 -9.958218 -9.956753 -9.954124 -9.944204 -9.935888 -9.909219 -9.904839 -9.904143 -9.171319 -9.166576 -6.997003 -6.992300 -6.983540 -6.983281 -6.978811 -6.978488 -6.475195 -4.692361 -4.690982 -4.690364 -0.962323 -0.892974 -0.855868 -0.851971 -0.777974 -0.767447 -0.730203 -0.699340 -0.692632 -0.659605 -0.613246 -0.585806 -0.580224 -0.571776 -0.536450 -0.506455 -0.487681 -0.476646 -0.457480 -0.435332 -0.426055 -0.420682 -0.416466 -0.407646 -0.399005 -0.388946 -0.382652 -0.378708 -0.372601 -0.364552 -0.356328 -0.353948 -0.338051 -0.337945 -0.330770 -0.320281 -0.300905 -0.294149 -0.293526 -0.287829 -0.263392 -0.258573 -0.257790 -0.254085 -0.249110 -0.242658 -0.221006 -0.206410 -0.047684 -0.025959 -0.024506 0.005665 0.041532 0.052767 0.057247 0.064652 0.074307 0.083843 0.087839 0.094197 0.098520 0.103122 0.112314 0.116908 0.123783 0.125625 0.135810 0.145996 0.149466 0.155706 0.162288 0.171317 0.173215 0.184258 0.185319 0.187121 0.195319 0.201091 0.205292 0.213182 0.216708 0.222861 0.225862 0.239456 0.258494 0.265783 0.273718 0.276672 0.281551 0.292533 0.301373 0.314450 0.317396 0.332174 0.337743 0.348859 0.363355 0.375550 0.384527 0.389897 0.407179 0.411094 0.420037 0.423253 0.440036 0.452561 0.465358 0.471517 0.495555 0.512346 0.536112 0.548056 0.578723 0.593925 0.615978 0.622956 0.634358 0.639586 0.663570 0.696271 0.705493 0.715808 0.722152 0.735040 0.761153 0.768683 0.779735 0.791723 0.810114 0.822272 0.833644 0.847794 0.861004 0.868826 0.884379 0.905369 0.933348 0.939962 0.943072 0.961570 0.969552 0.998658 1.005396 1.032729 1.042214 1.058732 1.075032 1.078056 1.103098 1.113462 1.130836 1.136980 1.146742 1.159784 1.168070 1.194994 1.214067 1.230938 1.287299 1.345235 1.398522 1.404781 1.415373 1.437399 1.566423 1.678009 4.695913 4.715414 4.796172 5.900544 5.901482 5.905421 5.907358 5.918932 5.923186 6.299551 8.647505 8.674038 22.448953 22.469217 22.489638 22.566211 22.584505 22.587337 22.620710 22.655090 22.660212 31.463068 31.496158 41.449965 41.520900 166.669528 217.519067 217.549803 137.017151 137.017157 106.133329 29.117910 29.118875 22.048396 22.048276 15.957457 15.957805 15.958585 15.958818 15.958850 15.958723 15.957670 15.958466 15.957689 21.398395 21.398389 20.479902 20.479850 20.497412 20.497768 20.497395 20.497843 15.608358 14.673625 14.672267 14.676319 2.524753 2.436578 2.226507 1.836101 2.281985 2.512629 1.500516 1.448550 2.134975 2.114744 1.917894 1.643157 1.449065 1.649338 1.598629 1.301479 1.351601 1.457543 1.298974 1.285628 1.122700 1.207725 1.218752 1.278954 1.513981 1.425028 1.400686 1.332674 1.464749 1.891391 1.230047 1.796796 1.311720 1.442124 2.284273 1.148011 1.209135 1.665181 1.474282 1.711843 2.323064 2.314910 2.298417 2.254735 2.175357 2.238936 1.852322 1.888354 2.691541 2.810122 2.605484 2.396556 2.074579 1.391811 2.226006 1.656845 1.021674 1.156381 1.231352 1.164768 1.293742 1.495644 1.468664 1.334277 1.211762 1.138231 1.401372 1.304576 1.433299 1.410896 1.460593 1.464337 1.230610 1.200681 1.340664 1.470054 1.326642 1.262391 1.544428 1.312051 1.307583 1.499086 1.611481 1.417762 1.276729 1.448065 1.218712 1.406142 1.344519 1.516395 1.681646 1.452248 1.830484 1.549375 1.451949 2.168529 1.761671 2.785497 2.423477 2.561241 2.404228 2.341890 2.162953 2.050548 2.282761 2.195177 2.182552 2.375205 2.474744 2.294488 2.452741 2.365852 2.543830 2.543563 2.654620 2.724253 2.712301 2.469425 2.538981 3.013284 3.134847 3.124136 3.160025 2.821954 2.201618 2.635561 2.735315 2.825707 2.601261 2.850301 2.666798 2.969398 3.064244 2.989318 2.828686 2.955988 2.813263 3.011200 2.948901 2.966078 2.970103 3.095525 3.014371 3.102902 2.945955 3.056975 2.841479 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10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22404 0.97396 1.01235 1.08157 0.92767 1.80274 1.78904 1.79562 0.22780 0.22883 0.22830 0.91798 0.74392 0.82803 0.97714 0.72108 0.83551 0.74383 1.22404 0.97394 1.01242 1.08148 0.92884 1.78774 1.80276 1.79690 0.22890 0.22781 0.22821 0.72775 0.91802 0.84415 0.69050 0.98160 0.86245 0.74222 1.22736 0.95383 1.02696 1.02733 0.22473 1.83044 1.83134 1.82796 0.16553 0.16479 0.16590 0.56841 0.58192 0.53730 0.30797 0.24445 0.25221 1.13237 0.85949 0.93711 0.95174 1.26811 1.11508 1.05107 0.54387 0.38209 0.42851 1.13271 0.85905 0.96365 1.00522 1.19050 1.01371 1.11028 0.48501 0.39159 0.45524 1.15936 0.83100 0.80871 0.84871 0.92242 1.11341 0.99110 0.19140 0.42481 0.22388 1.15925 0.83117 0.79940 0.79824 0.98399 0.97131 1.09958 0.26359 0.26026 0.35982 1.17435 0.81423 0.73178 0.62997 0.93397 0.90114 0.78680 0.15613 0.14297 0.07252 1.17434 0.81424 0.73259 0.63359 0.80039 0.90366 0.92045 0.03845 0.13027 0.17783 1.17429 0.81422 0.72397 0.62713 0.86731 0.87494 0.91589 0.07109 0.12766 0.17688 1.17429 0.81425 0.72456 0.61840 0.89681 0.88172 0.88100 0.13548 0.12048 0.12749 1.17430 0.81428 0.72376 0.61754 0.87746 0.91254 0.86579 0.13470 0.19692 0.08272 1.17434 0.81424 0.73662 0.59964 0.97059 0.77992 0.87849 0.18334 0.00304 0.13515 1.17435 0.81425 0.73664 0.60667 0.79653 0.94374 0.88437 0.05116 0.15876 0.14400 1.17450 0.81404 0.73683 0.77377 0.97445 0.74253 0.85865 0.27714 0.07196 0.15297 1.17450 0.81409 0.73861 0.75891 0.74002 0.96396 0.87376 0.09580 0.24313 0.16389 0.51475 0.25919 0.51200 0.25574 0.51265 0.28083 0.51167 0.22972 0.51367 0.28601 0.51265 0.28049 0.51279 0.28367 0.51154 0.27902 0.51248 0.29282 0.51492 0.26148 0.51190 0.25310 0.50973 0.21858 0.51187 0.25749 0.50844 0.21291 0.47108 0.14211 0.51303 0.20092 0.51171 0.22412 0.50836 0.19875 0.51147 0.23029 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 Cl Cl P O O N N 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 -0.059411 -0.061330 1.319362 -0.669455 -0.606981 -0.514794 -0.526607 -0.343840 -0.325799 -0.373376 -0.374480 -0.400002 -0.275389 -0.310491 -0.576812 -0.566668 0.226062 0.232252 0.206526 0.258611 0.200328 0.206863 0.203539 0.209442 0.194692 0.223601 0.235004 0.271690 0.230646 0.278651 0.386810 0.286049 0.264175 0.292894 0.258238 0.00000 -1.39969526e+00 -2.86893153e-01 2.37613806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5577 -0.7292 0.6040 3.6815 -123.1935 -135.1890 -118.2781 -2.3824 5.9400 13.2432 2.3600 -9.6355 7.2754 -2.3824 5.9400 13.2432 -216.5002 50.5497 -18.9389 -55.5522 -13.1036 15.6670 -36.7506 14.9249 9.5563 14.6497 -5431.3266 -2675.6183 -770.3014 -401.4285 198.0123 -221.7563 269.2706 129.2402 166.3218 -1282.8133 -958.0589 -512.6712 87.7546 47.2619 -83.5693 0 -1874.6256389 7.07E-9 9.474E-6 1.7546134,-7.1637281,5.4091147,-1.7712667,4.416275,9.8459858 C01 [X(C9H19Cl2N2O2P1)] -1.3996953 -0.2868932 0.2376138 @ -0.000009731 -0.000008383 0.000003644 0.000005141 -0.000021230 -0.000017079 0.000004727 -0.000008771 -0.000011909 0.000025608 -0.000008273 0.000001779 0.000007629 0.000006116 0.000009393 0.000012912 -0.000013995 -0.000018778 -0.000008626 -0.000012103 0.000017242 -0.000006855 -0.000000007 0.000006455 -0.000004097 0.000023994 0.000007044 -0.000005486 0.000005895 0.000005990 0.000003578 0.000011494 0.000006867 -0.000004476 0.000013556 0.000011420 -0.000003088 -0.000004842 -0.000008572 0.000002565 -0.000001016 -0.000012992 -0.000008195 0.000006502 -0.000009107 -0.000006153 -0.000015658 -0.000005884 -0.000002285 -0.000001727 -0.000000184 -0.000002920 0.000002698 0.000003127 0.000007743 0.000008575 0.000003879 0.000009710 0.000008326 0.000005564 -0.000007925 0.000006081 0.000008127 -0.000010451 0.000006292 0.000009143 0.000004548 0.000015392 0.000010061 0.000000133 0.000011675 0.000007744 -0.000002736 0.000012071 0.000010297 -0.000005497 0.000013579 0.000011785 -0.000001419 -0.000006691 -0.000005431 0.000003770 -0.000002289 0.000003723 -0.000005246 -0.000014396 -0.000009886 0.000005322 -0.000010201 -0.000012244 0.000005084 0.000009716 -0.000012671 -0.000011966 -0.000001396 0.000005964 -0.000007142 -0.000007664 -0.000000245 0.000005932 -0.000010368 -0.000011808 0.000009894 -0.000012950 -0.000012459 269.98826099999985 AuxInfo=1/0/N:12,10,11,15,16,8,9,13,14,1,2,6,7,4,5,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:15.1,16.4/rA:35ClClP4OO1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s6;s8;s9;s10s11;s7;s7;s1s13;s2s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000253420 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C9H19Cl2N2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.98826099999985 0 1 AuxInfo=1/0/N:12,10,11,15,16,8,9,13,14,1,2,6,7,4,5,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:15.1,16.4/rA:35ClClP4OO1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s6;s8;s9;s10s11;s7;s7;s1s13;s2s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28672.inp" -scrdir="/scratch/" chk=000253420-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253420 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 35 35 31 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 2 2 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 (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| 0.000371 0.000085 0.080612 0.028733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.814214e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1598.7129864941 222 496 222 76 76 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 35 35 35 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 0 269.98826099999985 AuxInfo=1/0/N:12,10,11,15,16,8,9,13,14,1,2,6,7,4,5,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:15.1,16.4/rA:35ClClP4OO1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s6;s8;s9;s10s11;s7;s7;s1s13;s2s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.946848 0.000000 5.392616 5.189289 0.000000 5.683736 5.920972 1.750586 0.000000 6.789378 4.862333 1.601507 2.797217 0.000000 5.172022 6.700115 1.742609 2.633409 2.937135 0.000000 4.148124 4.157792 1.743239 2.806606 2.747081 2.752145 0.000000 5.377859 7.016585 2.748271 4.050523 3.526259 1.492521 3.300275 0.000000 6.136795 7.974871 2.800237 2.946131 3.783546 1.492249 4.101219 2.498496 0.000000 5.256515 8.287565 4.061885 5.053470 5.032919 2.487211 4.410589 1.543253 2.957092 0.000000 6.023550 9.115388 4.088262 4.193133 5.214974 2.476987 5.034504 2.949522 1.542420 2.538279 0.000000 6.208269 9.409751 4.658183 5.254808 5.623867 2.920129 5.399593 2.546041 2.544815 1.545959 1.545760 0.000000 2.801475 4.898179 2.803013 3.232947 4.117097 3.279135 1.479757 3.895821 4.465517 4.564457 5.049951 5.507185 0.000000 4.929481 2.804453 2.777287 3.916829 3.020258 4.019941 1.482140 4.285381 5.401427 5.501554 6.411789 6.631270 2.547518 0.000000 1.891592 5.695289 3.787948 4.518281 5.061588 3.702294 2.476512 3.792190 4.937755 4.064788 5.149129 5.231730 1.535994 3.295207 0.000000 5.755327 1.890977 3.452763 4.053559 3.448545 5.012001 2.498973 5.570276 6.216618 6.833641 7.366804 7.816345 3.310832 1.539041 4.406708 0.000000 4.950071 6.226349 2.776831 4.307871 3.461839 2.123316 2.778540 1.105431 3.436588 2.194096 3.940145 3.510268 3.457591 3.520285 3.204731 4.940965 0.000000 6.474470 7.378389 3.175866 4.535824 3.476283 2.148588 4.017742 1.113086 2.789671 2.183314 3.380943 2.840080 4.847096 4.804217 4.833405 6.032499 1.789728 0.000000 7.146017 8.345598 3.232268 3.545034 3.759850 2.149581 4.734093 2.783214 1.113779 3.369731 2.182385 2.823590 5.341600 5.872606 5.817322 6.671213 3.777704 2.611435 0.000000 6.264736 7.937802 2.854989 2.329592 3.888126 2.114225 4.207361 3.428817 1.100684 3.944624 2.191197 3.506105 4.468194 5.534695 5.210659 6.102500 4.229233 3.774896 1.797090 0.000000 4.261169 8.161465 4.225070 5.066886 5.427675 2.777553 4.220101 2.177272 3.383061 1.107829 2.824407 2.179332 4.025510 5.375195 3.312735 6.695550 2.491113 3.094413 4.064871 4.186590 0.000000 5.814755 8.724725 4.881519 6.045497 5.657414 3.437700 5.106359 2.171021 3.950676 1.106938 3.506186 2.197208 5.330726 6.006379 4.626815 7.433063 2.536315 2.475707 4.175795 4.985361 1.785909 0.000000 6.972564 10.048544 4.925661 4.789769 5.942486 3.430122 6.020121 3.949163 2.169649 3.505407 1.106882 2.195166 6.037019 7.400598 6.209195 8.266847 4.986211 4.198327 2.483353 2.531947 3.841802 4.359414 0.000000 5.208641 9.018816 4.230892 4.142170 5.585209 2.749933 4.877636 3.359364 2.170182 2.822729 1.106989 2.185379 4.574892 6.325353 4.617411 7.242999 4.162419 4.059548 3.090052 2.483509 2.657869 3.846307 1.786570 0.000000 7.209405 9.781611 4.989093 5.680497 5.674206 3.345074 5.939435 2.832743 2.824164 2.181295 2.180842 1.109818 6.273213 7.066573 6.080007 8.240947 3.852733 2.674716 2.647822 3.840065 3.092278 2.499369 2.500763 3.096699 0.000000 6.414355 10.303634 5.659368 6.160276 6.700521 3.919259 6.252210 3.506808 3.508063 2.190275 2.193535 1.105769 6.168481 7.503669 5.710420 8.719184 4.354911 3.850175 3.835991 4.355076 2.495790 2.555454 2.553772 2.513319 1.780192 0.000000 2.919173 4.448056 3.572585 3.756936 4.711431 4.318363 2.131020 4.974428 5.453548 5.661357 6.075897 6.599797 1.107205 2.684176 2.175136 3.013164 4.465954 5.889444 6.324142 5.323708 5.077961 6.399201 7.022771 5.539214 7.374384 7.235235 0.000000 2.999098 5.746555 2.784518 2.693262 4.295065 3.004107 2.122202 3.929464 3.892268 4.451194 4.398891 5.110823 1.103182 3.429555 2.173228 4.013432 3.797623 4.901213 4.874823 3.725410 3.896752 5.370417 5.296239 3.815340 5.930793 5.736157 1.779085 0.000000 4.476536 2.895233 3.681560 4.803172 4.061446 4.651843 2.110860 4.705960 6.096824 5.729420 6.923047 7.002751 2.659872 1.104997 2.973565 2.178944 3.789021 5.320508 6.641975 6.303171 5.458834 6.122490 7.967137 6.736727 7.517875 7.774944 2.637097 3.718238 0.000000 5.768889 3.035546 2.871161 4.299264 2.611311 4.061261 2.122045 4.092686 5.433761 5.441836 6.518530 6.587349 3.429943 1.102706 3.997369 2.166950 3.303313 4.373737 5.708519 5.699189 5.519333 5.820951 7.489113 6.611269 6.861594 7.519042 3.741771 4.235387 1.788325 0.000000 6.504733 5.800478 2.306300 0.990788 2.812500 3.463013 3.373727 4.825252 3.680768 5.934869 5.022777 6.102211 3.950187 4.203436 5.332557 4.016927 5.045951 5.167838 4.077619 2.987938 6.016031 6.893770 5.516927 5.050185 6.424917 7.041174 4.294934 3.516245 5.180361 4.521277 0.000000 2.434729 6.447238 3.698851 4.545238 5.010610 3.129293 2.812927 2.994510 4.289421 3.018896 4.308418 4.215095 2.195593 3.823631 1.098193 5.083424 2.558392 4.074731 5.143810 4.740297 2.223001 3.580667 5.388147 3.841699 5.080718 4.655637 3.098264 2.498712 3.654968 4.303331 5.446216 0.000000 2.430306 5.249086 4.279292 5.247980 5.301184 4.372552 2.763436 4.206926 5.731038 4.577981 6.014377 5.913877 2.207991 3.080164 1.100121 4.281671 3.376373 5.142469 6.504980 6.081840 3.921043 4.931815 7.102714 5.583321 6.675382 6.405600 2.566690 3.108523 2.434185 3.703831 5.976255 1.812462 0.000000 6.542316 2.431564 3.240677 3.700370 2.886848 4.948623 2.875187 5.637317 5.995463 7.009719 7.295577 7.842559 3.893746 2.195453 5.122526 1.099748 5.163689 5.952228 6.319988 5.800676 7.010477 7.654948 8.107295 7.288184 8.160143 8.814668 3.749961 4.388423 3.094976 2.458075 3.434829 5.659173 5.126475 0.000000 5.326186 2.431707 3.840923 4.048976 4.175541 5.316079 2.755607 6.029647 6.446190 7.157129 7.503254 8.082955 3.075320 2.210865 4.286182 1.100611 5.455108 6.630965 7.039651 6.203518 6.873249 7.841252 8.382755 7.228907 8.621844 8.919944 2.462697 3.681677 2.594819 3.103317 4.037431 5.099858 4.281352 1.818657 0.000000 C9H19Cl2N2O2P 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 0 269.98826099999985 AuxInfo=1/0/N:12,10,11,15,16,8,9,13,14,1,2,6,7,4,5,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:15.1,16.4/rA:35ClClP4OO1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s6;s8;s9;s10s11;s7;s7;s1s13;s2s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4250088 0.2282670 0.1713807 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= 10731 NPrTT= 51111 LenC2= 9472 LenP2D= 29145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.42D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1874.12854771766 -1873.90707898700 0.221468730664 -1874.26481729637 -0.357738309379 -1873.39473466134 0.870082635030 -1874.59051780860 -1.195783147253 -1874.62226254761 -0.031744739018 -1874.62517145051 -0.002908902896 -1874.62546943724 -0.000297986728 -1874.62550585560 -0.000036418357 -1874.62550917095 -0.000003315355 -1874.62558211829 -0.000072947340 -1874.62558135594 0.000000762347 -1874.62558260219 -0.000001246248 -1874.62558270014 -0.000000097946 -1874.62558281983 -0.000000119697 -1874.62558282173 -0.000000001897 -1874.62558282188 -0.000000000147 -1874.62558282189 -0.000000000011 -1874.62558282182 0.000000000073 -1874.62558282 19 1.867898999947e+03 -7.625096163932e+03 2.283858594670e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922925. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.81D+02 3.69D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 2.86D+01 1.10D+00. 105 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.39D-01 4.89D-02. 105 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 5.22D-05 6.18D-04. 63 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 6.57D-09 6.19D-06. 6 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 5.01D-13 7.18D-08. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.68D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 491 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.687 6.045 156.862 6.235 1.522 129.106 268.822 19.439 271.037 25.414 19.068 227.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2437.300S 2018-02-15T03:23:23.000+01:00 -100.69271 -100.68797 -76.50534 -18.79700 -18.74237 -14.03809 -14.02799 -9.96330 -9.95821 -9.95675 -9.95412 -9.94421 -9.93590 -9.90922 -9.90484 -9.90415 -9.17132 -9.16658 -6.99701 -6.99230 -6.98354 -6.98329 -6.97881 -6.97849 -6.47519 -4.69236 -4.69098 -4.69036 -0.96232 -0.89297 -0.85586 -0.85197 -0.77797 -0.76745 -0.73021 -0.69934 -0.69263 -0.65960 -0.61325 -0.58581 -0.58023 -0.57178 -0.53645 -0.50645 -0.48768 -0.47666 -0.45748 -0.43533 -0.42605 -0.42068 -0.41647 -0.40764 -0.39900 -0.38894 -0.38265 -0.37871 -0.37260 -0.36455 -0.35632 -0.35395 -0.33805 -0.33794 -0.33076 -0.32028 -0.30091 -0.29415 -0.29353 -0.28783 -0.26339 -0.25857 -0.25779 -0.25409 -0.24911 -0.24264 -0.22100 -0.20641 -0.04768 -0.02595 -0.02450 0.00568 0.04155 0.05277 0.05724 0.06465 0.07432 0.08385 0.08783 0.09419 0.09852 0.10311 0.11231 0.11691 0.12378 0.12563 0.13581 0.14600 0.14946 0.15571 0.16227 0.17132 0.17322 0.18426 0.18532 0.18712 0.19531 0.20107 0.20529 0.21316 0.21670 0.22286 0.22586 0.23945 0.25850 0.26578 0.27372 0.27666 0.28156 0.29251 0.30139 0.31445 0.31741 0.33218 0.33776 0.34884 0.36335 0.37554 0.38453 0.38989 0.40716 0.41107 0.42001 0.42323 0.44004 0.45255 0.46535 0.47152 0.49552 0.51235 0.53614 0.54807 0.57874 0.59392 0.61597 0.62296 0.63439 0.63964 0.66357 0.69629 0.70549 0.71581 0.72217 0.73504 0.76115 0.76869 0.77973 0.79174 0.81012 0.82225 0.83365 0.84780 0.86100 0.86882 0.88438 0.90536 0.93336 0.93997 0.94307 0.96157 0.96955 0.99867 1.00541 1.03277 1.04223 1.05875 1.07503 1.07806 1.10310 1.11347 1.13083 1.13698 1.14674 1.15978 1.16807 1.19500 1.21407 1.23095 1.28729 1.34523 1.39853 1.40476 1.41537 1.43740 1.56645 1.67804 4.69591 4.71541 4.79615 5.90049 5.90149 5.90542 5.90736 5.91893 5.92319 6.29955 8.64750 8.67404 22.44896 22.46921 22.48964 22.56621 22.58451 22.58733 22.62071 22.65509 22.66021 31.46308 31.49617 41.44997 41.52092 166.66953 217.51906 217.54980 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 Cl Cl P O O N N 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 -0.059380 -0.061331 1.319952 -0.669508 -0.607094 -0.514970 -0.526718 -0.343676 -0.326239 -0.373294 -0.374228 -0.400198 -0.275654 -0.310290 -0.576776 -0.566731 0.226028 0.232189 0.206620 0.258702 0.200312 0.206848 0.203520 0.209406 0.194729 0.223630 0.235029 0.271753 0.230599 0.278617 0.386785 0.286042 0.264170 0.292914 0.258243 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 Cl Cl P O O N N C C C C C C C C C -0.059380 -0.061331 1.319952 -0.282723 -0.607094 -0.514970 -0.526718 0.114541 0.139084 0.033865 0.038698 0.018161 0.231128 0.198926 -0.026564 -0.015575 0.00000 1.44248677e+00 3.56079606e-03 1.33328894e-01 1.88687080e+02 6.04514995e+00 1.56862395e+02 6.23468129e+00 1.52212037e+00 1.29105565e+02 -17.6321 -8.7267 -0.0035 -0.0032 -0.0028 4.8909 17.0320 23.6146 35.2082 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 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 16.9544 20.1500 35.1028 48.3576 69.0484 72.8000 96.3727 102.2043 129.5872 177.7515 189.7530 203.0605 211.9694 217.6631 227.5900 241.6898 269.2773 287.1017 307.0991 342.1713 362.4823 374.3567 409.6489 434.7722 439.3637 482.7322 519.4107 614.2113 669.8197 688.9253 690.7179 721.7901 771.0023 776.9532 802.7545 831.4425 852.2020 905.6596 927.8273 952.1213 958.0270 976.4623 1002.1485 1019.1964 1038.7170 1046.3511 1050.3752 1063.7209 1065.5414 1078.5723 1118.9275 1120.3048 1150.2718 1152.7365 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