Gaussian 09 GINC-KIMIK2077 CBGUSER 000210913 EM64L-G09RevD.01 20-Nov-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 321.09669999999977 0 1 AuxInfo=1/0/N:20,21,19,15,16,10,11,12,13,22,8,9,14,7,18,17,1,2,6,5,4,3/E:(4,5)(6,7)(8,9)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,19.2,22.1/rA:39ClClO1NNN2C3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s7;s1s8;s2s9;s5;s10s14;s11s14;s3s5;s6s17;s18;s19;s20;s6s21;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14211.inp" -scrdir="/scratch/" chk=000210913.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 000210913 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 21 22 12 13 17 7 8 9 14 17 35 18 22 10 11 12 23 24 13 25 26 15 27 16 28 29 30 31 32 15 16 33 34 18 19 20 36 21 37 22 38 39 1.7865 1.7863 1.221 1.4307 1.4854 1.4853 1.4337 1.3943 1.0289 1.3622 1.354 1.4124 1.4133 1.5327 1.1155 1.1179 1.5326 1.1181 1.1156 1.3914 1.0901 1.391 1.0895 1.1099 1.1071 1.1073 1.1097 1.4057 1.4093 1.0978 1.0897 1.5174 1.4041 1.3999 1.094 1.3955 1.0908 1.4085 1.0883 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 14 14 17 18 4 4 10 4 4 4 12 12 23 4 4 4 13 13 25 7 7 15 7 7 16 1 1 1 8 8 29 2 2 2 9 9 31 5 5 15 10 10 14 11 11 14 3 3 5 6 6 17 18 18 20 19 19 21 20 20 22 6 6 21 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 8 9 9 17 35 35 22 10 11 11 12 23 24 23 24 24 13 25 26 25 26 26 15 27 27 16 28 28 8 29 30 29 30 30 9 31 32 31 32 32 15 16 16 14 33 33 14 34 34 5 18 18 17 19 19 20 36 36 21 37 37 22 38 38 21 39 39 117.9476 118.0775 114.2048 125.5371 115.9231 118.5393 117.9737 120.7618 120.4421 118.5583 114.2971 108.4334 108.1754 110.0893 110.0958 105.3433 114.3922 108.2055 108.321 110.0683 110.1045 105.3337 120.9194 120.732 118.338 120.6676 120.6616 118.6595 108.1926 107.979 108.0403 112.0847 112.3419 108.0413 108.1639 108.0349 107.948 112.3354 112.1378 108.0566 122.906 117.5122 119.5814 120.0537 119.7169 120.2294 120.2158 119.2395 120.5446 123.5929 120.3683 116.0388 118.8803 122.8555 118.2642 118.435 119.8482 121.7167 119.3547 120.0943 120.5511 118.7441 120.9598 120.2961 122.637 116.0731 121.2899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 17 17 35 35 14 14 35 35 22 22 18 18 4 4 11 11 4 4 10 10 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 7 7 27 27 7 7 28 28 5 5 16 16 5 5 15 15 3 3 5 5 6 6 17 17 18 18 36 36 19 19 37 37 20 20 38 38 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 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 11 11 11 11 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 17 17 17 17 18 18 22 22 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 11 10 11 12 23 24 12 23 24 13 25 26 13 25 26 15 16 15 16 3 18 3 18 17 19 21 39 15 27 15 27 16 28 16 28 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 14 33 14 33 14 34 14 34 10 33 10 33 11 34 11 34 6 19 6 19 20 36 20 36 21 37 21 37 22 38 22 38 6 39 6 39 -163.665 22.018 -19.6619 166.0211 66.2371 -170.5522 -56.7873 -79.1133 44.0973 157.8623 -67.2556 55.8211 169.5332 78.047 -158.8763 -45.1641 2.7817 -177.4507 -177.4804 2.2872 -0.0281 -179.971 -179.7597 0.2973 -179.9487 -0.0122 -0.0042 179.9991 -174.86 3.933 -0.438 178.355 174.8712 -3.8909 0.4307 -178.3314 -178.503 62.5513 -59.3263 59.1856 -59.7601 178.3623 -56.5245 -175.4703 62.6522 -179.9968 60.8559 -61.0761 57.9384 -61.2089 176.8592 -57.7529 -176.9002 61.1679 -0.0548 179.9607 -178.876 1.1394 0.0675 -179.8344 178.8539 -1.0479 -179.6781 0.3064 0.5589 -179.4566 179.6584 -0.441 -0.566 179.3346 178.6775 -1.2619 -1.3775 178.683 0.0218 -179.9447 179.9586 -0.0078 -0.0148 179.9901 179.951 -0.0441 -0.0003 179.9993 179.9947 -0.0056 0.0104 -179.9931 -179.9893 0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 234 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 39 39 39 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= 15225 NPrTT= 75977 LenC2= 11835 LenP2D= 36529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.81D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00333 0.00345 0.00479 0.00547 0.00708 0.00890 0.01191 0.01456 0.01532 0.01577 0.01763 0.01849 0.01890 0.01979 0.02024 0.02038 0.02058 0.02061 0.02073 0.02077 0.02089 0.02099 0.02119 0.02122 0.02125 0.02202 0.02484 0.04070 0.04459 0.04742 0.05182 0.05360 0.05468 0.05628 0.05720 0.05730 0.08985 0.09231 0.12702 0.12922 0.14647 0.15566 0.15982 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16028 0.16083 0.16088 0.16132 0.18129 0.21652 0.21984 0.22003 0.22227 0.22287 0.22485 0.22879 0.22966 0.23601 0.24329 0.24697 0.24904 0.24988 0.25013 0.25834 0.26497 0.27210 0.28476 0.29200 0.29548 0.30317 0.31608 0.31949 0.32018 0.32250 0.32625 0.32770 0.32889 0.33021 0.33323 0.33955 0.34036 0.34363 0.34539 0.34716 0.34826 0.34885 0.35008 0.35589 0.37277 0.39470 0.41135 0.41310 0.42477 0.42690 0.43711 0.43809 0.44466 0.45123 0.45525 0.45797 0.47039 0.47442 0.48959 0.51791 0.53201 0.83003 RFO step: Lambda=-2.38629940D-07. 1 2 3 0.00154229 0.00000115 0.00000000 0.00000074 0.00000022 0.00000022 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 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 3.57752 3.57624 2.40672 2.68053 2.78062 2.78190 2.67440 2.61115 1.95238 2.59244 2.57025 2.69829 2.69948 2.91431 2.08614 2.08925 2.91389 2.08878 2.08632 2.65698 2.06724 2.65484 2.06669 2.07864 2.07786 2.07775 2.07889 2.68402 2.68162 2.06399 2.07343 2.85886 2.67053 2.66765 2.06644 2.67337 2.06904 2.67459 2.06764 2.07013 2.10779 2.10933 2.06593 2.24885 2.07483 1.95947 2.06019 2.12164 2.11779 2.04372 1.95339 1.90361 1.92987 1.90313 1.91037 1.86098 1.95327 1.93064 1.90236 1.91103 1.90260 1.86144 2.12778 2.10632 2.04907 2.11272 2.11205 2.05840 1.90701 1.84329 1.84679 1.96568 1.96316 1.92991 1.90673 1.84676 1.84317 1.96422 1.96441 1.93053 2.15199 2.06537 2.06582 2.09994 2.10403 2.07922 2.11619 2.07693 2.09007 2.20519 2.12310 1.95490 2.04387 2.14594 2.09337 2.06727 2.06914 2.14678 2.07793 2.10209 2.10317 2.07171 2.11685 2.09462 2.14333 2.02882 2.11103 3.12425 -0.00729 0.00080 -3.13075 1.43539 -2.74042 -0.69938 -1.72390 0.38347 2.42451 -1.43525 0.70083 2.74214 1.72405 -2.42304 -0.38174 -0.01220 3.13456 3.13892 0.00249 0.00905 -3.13158 -3.14156 0.00100 3.14086 0.00022 -0.00038 -3.14152 -3.11080 0.02391 0.02115 -3.12732 3.11150 -0.02322 -0.02048 3.12799 -3.06147 1.17909 -1.01602 1.11406 -0.92857 -3.12367 -0.91561 -2.95824 1.12984 3.09079 1.04491 -1.15086 0.94355 -1.10233 2.98509 -1.08674 -3.13262 0.95480 -0.00886 3.13352 3.13939 -0.00142 0.00777 -3.13580 -3.14049 -0.00088 -3.14114 -0.00032 -0.00471 3.13611 -3.14126 0.00232 0.00523 -3.13437 3.13840 -0.00411 -0.00411 3.13657 0.00022 3.14145 -3.14041 0.00083 -0.00048 3.14110 3.14148 -0.00012 0.00033 -3.14151 -3.14126 0.00008 0.00011 3.14123 -3.14123 -0.00011 0.00001 0.00000 0.00012 -0.00009 -0.00005 -0.00007 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00005 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00002 0.00000 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00007 -0.00011 0.00005 0.00004 0.00000 -0.00004 0.00001 -0.00011 0.00007 0.00004 -0.00003 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00003 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00002 -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 0.00008 0.00010 -0.00008 -0.00008 0.00002 -0.00005 0.00010 0.00005 -0.00006 0.00002 -0.00002 0.00004 0.00006 -0.00004 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00003 0.00003 0.00002 0.00000 0.00000 0.00002 0.00005 0.00001 -0.00001 0.00022 -0.00013 -0.00009 0.00012 -0.00014 0.00002 -0.00001 -0.00018 0.00021 -0.00003 -0.00005 0.00003 0.00002 0.00009 -0.00003 -0.00005 -0.00011 -0.00006 0.00004 -0.00001 0.00012 0.00003 0.00001 -0.00008 0.00007 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00007 -0.00010 0.00004 0.00004 -0.00002 -0.00001 -0.00009 0.00006 0.00001 0.00010 -0.00009 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0.00021 0.00021 0.00006 0.00016 -0.00007 -0.00013 0.00042 0.00036 -0.00013 0.00001 -0.00015 -0.00001 -0.00006 0.00000 0.00021 0.00027 0.00015 0.00001 -0.00011 -0.00025 0.00238 0.00217 0.00187 0.00165 -0.00020 -0.00010 0.00003 0.00013 0.00004 0.00007 -0.00006 -0.00003 0.00009 0.00000 0.00006 -0.00003 -0.00008 -0.00010 0.00000 -0.00001 3.57754 3.57622 2.40692 2.68044 2.78050 2.78181 2.67432 2.61106 1.95245 2.59244 2.57030 2.69818 2.69943 2.91435 2.08614 2.08920 2.91398 2.08880 2.08632 2.65702 2.06725 2.65484 2.06670 2.07864 2.07785 2.07771 2.07888 2.68404 2.68168 2.06399 2.07342 2.85879 2.67053 2.66765 2.06643 2.67340 2.06903 2.67456 2.06764 2.07014 2.10773 2.10915 2.06615 2.24887 2.07499 1.95929 2.06023 2.12154 2.11777 2.04383 1.95332 1.90363 1.92990 1.90319 1.91033 1.86099 1.95336 1.93067 1.90227 1.91111 1.90239 1.86154 2.12774 2.10634 2.04908 2.11265 2.11208 2.05844 1.90703 1.84333 1.84686 1.96554 1.96318 1.92991 1.90672 1.84682 1.84323 1.96438 1.96422 1.93048 2.15196 2.06542 2.06579 2.09995 2.10401 2.07923 2.11621 2.07693 2.09004 2.20517 2.12307 1.95494 2.04383 2.14593 2.09342 2.06726 2.06908 2.14685 2.07794 2.10211 2.10314 2.07173 2.11686 2.09460 2.14329 2.02887 2.11103 3.12260 -0.00863 -0.00057 -3.13181 1.43466 -2.74111 -0.70003 -1.72491 0.38251 2.42359 -1.43675 0.69952 2.74091 1.72283 -2.42409 -0.38270 -0.01124 3.13523 3.13910 0.00238 0.00889 -3.13119 -3.14098 0.00213 3.14085 0.00042 -0.00045 -3.14157 -3.11068 0.02353 0.02098 -3.12800 3.11147 -0.02323 -0.02021 3.12827 -3.06193 1.17864 -1.01636 1.11359 -0.92903 -3.12403 -0.91611 -2.95872 1.12946 3.09119 1.04516 -1.15050 0.94381 -1.10222 2.98530 -1.08653 -3.13256 0.95496 -0.00893 3.13338 3.13982 -0.00105 0.00763 -3.13580 -3.14064 -0.00088 -3.14120 -0.00032 -0.00449 3.13639 -3.14111 0.00233 0.00512 -3.13463 3.14078 -0.00194 -0.00224 3.13822 0.00002 3.14135 -3.14037 0.00096 -0.00044 3.14118 3.14143 -0.00014 0.00042 -3.14151 -3.14120 0.00006 0.00003 3.14114 -3.14123 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000023 0.007041 0.001542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.441429e-07 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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 21 22 12 13 17 7 8 9 14 17 35 18 22 10 11 12 23 24 13 25 26 15 27 16 28 29 30 31 32 15 16 33 34 18 19 20 36 21 37 22 38 39 1.8931 1.8925 1.2736 1.4185 1.4714 1.4721 1.4152 1.3818 1.0332 1.3719 1.3601 1.4279 1.4285 1.5422 1.1039 1.1056 1.542 1.1053 1.104 1.406 1.0939 1.4049 1.0936 1.1 1.0996 1.0995 1.1001 1.4203 1.4191 1.0922 1.0972 1.5128 1.4132 1.4117 1.0935 1.4147 1.0949 1.4153 1.0941 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 8 14 14 17 18 4 4 10 4 4 4 12 12 23 4 4 4 13 13 25 7 7 15 7 7 16 1 1 1 8 8 29 2 2 2 9 9 31 5 5 15 10 10 14 11 11 14 3 3 5 6 6 17 18 18 20 19 19 21 20 20 22 6 6 21 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 8 9 9 17 35 35 22 10 11 11 12 23 24 23 24 24 13 25 26 25 26 26 15 27 27 16 28 28 8 29 30 29 30 30 9 31 32 31 32 32 15 16 16 14 33 33 14 34 34 5 18 18 17 19 19 20 36 36 21 37 37 22 38 38 21 39 39 120.7674 120.8558 118.3689 128.8495 118.879 112.2696 118.0403 121.5611 121.3402 117.0963 111.9208 109.069 110.5732 109.0412 109.456 106.6261 111.9141 110.6173 108.9972 109.4941 109.0109 106.6527 121.9127 120.6831 117.403 121.0499 121.0113 117.9377 109.2635 105.6129 105.8135 112.6251 112.4808 110.5759 109.2478 105.8118 105.6059 112.5416 112.5525 110.6111 123.2999 118.3367 118.3628 120.3179 120.5518 119.1304 121.2488 118.9991 119.752 126.3478 121.6446 112.0075 117.1051 122.9534 119.9415 118.4456 118.5531 123.0013 119.0566 120.4407 120.5027 118.7004 121.2864 120.0131 122.8037 116.243 120.9533 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 17 17 35 35 14 14 35 35 22 22 18 18 4 4 11 11 4 4 10 10 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 7 7 27 27 7 7 28 28 5 5 16 16 5 5 15 15 3 3 5 5 6 6 17 17 18 18 36 36 19 19 37 37 20 20 38 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 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 11 11 11 11 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 17 17 17 17 18 18 22 22 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 11 10 11 12 23 24 12 23 24 13 25 26 13 25 26 15 16 15 16 3 18 3 18 17 19 21 39 15 27 15 27 16 28 16 28 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 14 33 14 33 14 34 14 34 10 33 10 33 11 34 11 34 6 19 6 19 20 36 20 36 21 37 21 37 22 38 22 38 6 39 6 179.0063 -0.4178 0.0457 -179.3785 82.2415 -157.0147 -40.0715 -98.7725 21.9713 138.9145 -82.2339 40.1548 157.113 98.781 -138.8302 -21.8721 -0.6988 179.5968 179.8471 0.1427 0.5187 -179.4261 -179.9979 0.0573 179.9583 0.0124 -0.022 -179.9961 -178.236 1.3701 1.2116 -179.1823 178.2756 -1.3306 -1.1732 179.2206 -175.4092 67.5566 -58.2134 63.8309 -53.2032 -178.9733 -52.4605 -169.4947 64.7353 177.089 59.8687 -65.9394 54.0617 -63.1586 171.0333 -62.2658 -179.4862 54.7057 -0.5076 179.5373 179.8739 -0.0811 0.445 -179.6682 -179.937 -0.0502 -179.974 -0.0183 -0.2697 179.686 -179.9812 0.1329 0.2996 -179.5864 179.8169 -0.2355 -0.2353 179.7123 0.0124 179.9921 -179.932 0.0477 -0.0277 179.972 179.9936 -0.0067 0.0189 -179.9955 -179.9808 0.0048 0.0065 179.9794 -179.9793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.09669999999977 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0.90471 0.85782 0.76434 0.09347 0.06345 0.15555 1.17439 0.81384 0.76708 0.44008 0.92330 0.87670 0.77673 0.02978 0.00704 0.22543 1.17436 0.81405 0.75689 0.52542 0.91956 0.96582 0.73977 -0.04345 0.18491 0.21136 1.17441 0.81412 0.76026 0.51034 0.94105 0.93816 0.73371 0.06080 0.03338 0.22686 1.17439 0.81415 0.75926 0.49972 0.94513 0.92315 0.75443 0.13339 -0.07541 0.23678 1.17441 0.81415 0.76964 0.49380 0.86957 0.96584 0.75252 0.14036 0.17187 0.21650 0.50861 0.24692 0.50899 0.24952 0.50850 0.24623 0.50861 0.24653 0.51943 0.24158 0.51980 0.24289 0.51326 0.22555 0.50794 0.19261 0.50783 0.18971 0.51359 0.22687 0.50160 0.18839 0.51862 0.24736 0.48304 0.18060 0.50729 0.20920 0.51635 0.23635 0.51567 0.24573 0.51591 0.23857 -3.2949 -1.9312 0.0444 3.8194 -117.6328 -149.8068 -148.6225 3.1783 7.4818 -0.2927 21.0546 -11.1194 -9.9352 3.1783 7.4818 -0.2927 -623.6015 -25.8624 38.4492 -170.3239 0.9973 30.3911 -85.4750 2.6311 33.2161 -2.3794 -14583.9635 -2694.2896 -545.6371 -11.7053 637.0254 -80.6411 -18.4151 188.8328 -21.5954 -3374.3572 -2905.3057 -549.1564 -24.4054 178.2579 -19.4214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.09669999999977 AuxInfo=1/0/N:20,21,19,15,16,10,11,12,13,22,8,9,14,7,18,17,1,2,6,5,4,3/E:(4,5)(6,7)(8,9)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,19.2,22.1/rA:39ClClO1NNN2C3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s7;s1s8;s2s9;s5;s10s14;s11s14;s3s5;s6s17;s18;s19;s20;s6s21;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.086581 0.000000 10.039914 8.367643 0.000000 4.159069 4.159816 6.732440 0.000000 8.338171 8.425573 2.370078 5.710098 0.000000 10.418514 11.046268 3.631668 8.281339 2.656359 0.000000 4.922350 4.937798 5.413819 1.418474 4.292028 6.873168 0.000000 2.808692 5.073063 7.916098 1.471439 6.573220 8.993463 2.512495 0.000000 5.085730 2.807672 7.174837 1.472118 6.598922 9.242496 2.514190 2.527988 0.000000 6.297647 4.758871 4.309108 2.484171 3.767583 6.423288 1.427871 3.830516 2.921232 0.000000 4.720367 6.308928 5.424756 2.482038 3.733159 6.081430 1.428501 2.914535 3.830810 2.436712 0.000000 1.893144 5.476827 8.452959 2.497559 6.997048 9.299971 3.278725 1.542188 3.440070 4.561383 3.413142 0.000000 5.493724 1.892466 7.409053 2.497831 7.032260 9.653988 3.280204 3.439905 1.541965 3.423327 4.559667 3.740333 0.000000 7.130459 7.158354 3.025317 4.296089 1.415233 4.037633 2.877855 5.205370 5.205717 2.451601 2.460849 5.697357 5.697338 0.000000 7.264807 5.982218 2.956888 3.775961 2.495468 5.119479 2.477549 4.989638 4.326675 1.406015 2.822997 5.612992 4.728890 1.420322 0.000000 5.943284 7.272593 4.423347 3.766780 2.433737 4.678778 2.466685 4.318969 4.980528 2.804423 1.404881 4.720197 5.601599 1.419052 2.438437 0.000000 9.611865 8.903790 1.273583 6.696057 1.381760 2.462093 5.297067 7.709246 7.385240 4.466059 4.973984 8.171923 7.715986 2.522982 3.063808 3.760494 0.000000 10.680017 10.404260 2.435657 8.064754 2.400960 1.371860 6.649643 8.972467 8.841455 5.932973 6.127801 9.366708 9.180036 3.784048 4.543072 4.790650 1.512843 0.000000 12.024265 11.218359 2.889783 9.229255 3.709954 2.447081 7.830370 10.226511 9.879523 6.961082 7.436155 10.646053 10.149189 5.023252 5.555399 6.137494 2.533756 1.413181 0.000000 13.050300 12.604615 4.298798 10.479599 4.826358 2.833254 9.067526 11.398645 11.203270 8.283803 8.544642 11.769989 11.488594 6.209315 6.879637 7.189353 3.818764 2.427001 1.411660 0.000000 12.833694 13.158264 5.084031 10.653917 4.952949 2.436985 9.237887 11.418051 11.534216 8.651594 8.509745 11.717796 11.884450 6.366970 7.281658 7.109973 4.284436 2.771874 2.435971 1.414687 0.000000 11.548958 12.397899 4.772156 9.605429 4.015793 1.360117 8.204248 10.260782 10.593832 7.783121 7.348612 10.524194 11.001126 5.388749 6.476973 5.944267 3.712255 2.342263 2.779988 2.434666 1.415334 0.000000 3.003865 4.913952 8.766154 2.108363 7.547052 9.998692 3.384896 1.103935 2.582376 4.568202 3.948419 2.169764 3.573710 6.164236 5.822172 5.343542 8.638089 9.935724 11.161586 12.358875 12.414181 11.273452 0.000000 2.904580 6.060430 7.872241 2.128561 6.312310 8.589124 2.703937 1.105583 3.364669 4.089149 2.643053 2.176345 4.435833 5.023954 5.055034 3.968962 7.527015 8.692222 9.994011 11.097750 11.016712 9.807958 1.771839 0.000000 6.069506 2.918438 6.656903 2.129517 6.355815 8.998433 2.707302 3.364409 1.105335 2.650879 4.093718 4.436041 2.176456 5.025759 3.975484 5.048196 6.996190 8.478760 9.427708 10.780130 11.207594 10.353608 3.427315 3.994515 0.000000 4.933041 2.987295 8.204584 2.108112 7.566305 10.190633 3.385741 2.581027 1.104032 3.954177 4.566885 3.571941 2.169247 6.164579 5.351113 5.813516 8.393563 9.835362 10.892250 12.205962 12.505653 11.533260 2.154442 3.427081 1.772024 0.000000 6.788918 3.911894 4.700527 2.741771 4.634305 7.260648 2.197647 4.207212 2.581561 1.093934 3.442006 4.983584 2.916196 3.424368 2.142282 3.897770 5.114310 6.621211 7.510697 8.882374 9.382948 8.616992 4.745639 4.655992 2.060394 3.621371 0.000000 3.866207 6.792976 6.445618 2.743577 4.580437 6.707017 2.201469 2.578497 4.210044 3.443701 1.093645 2.905502 4.982597 3.433689 3.915991 2.146959 5.892298 6.928169 8.283519 9.310781 9.142431 7.897951 3.618640 2.058095 4.662859 4.746829 4.373464 0.000000 2.432040 4.864981 8.883779 2.856496 7.636891 10.007658 3.803812 2.212114 3.359079 4.900144 4.217932 1.099968 3.265699 6.317090 6.044015 5.499161 8.723432 9.976491 11.200116 12.368303 12.397109 11.254588 2.501706 3.105575 4.443159 3.419673 5.118981 3.884277 0.000000 2.434651 5.928001 7.843045 2.782881 6.275079 8.469347 3.079594 2.210014 3.912790 4.307348 2.909824 1.099554 4.078429 5.062734 5.151981 4.048325 7.472675 8.594098 9.887460 10.964836 10.866007 9.662586 3.104296 2.578349 4.808952 4.302756 4.892318 2.421247 1.808061 0.000000 5.961838 2.433979 6.573807 2.796187 6.324815 8.902642 3.093436 3.930461 2.210525 2.922967 4.322920 4.103333 1.099498 5.070334 4.058588 5.153884 6.919561 8.372336 9.293817 10.632271 11.068745 10.239153 4.318216 4.825587 2.569269 3.104427 2.425774 4.911365 3.725268 4.151116 0.000000 4.874714 2.431418 8.211588 2.843018 7.636351 10.208069 3.785792 3.346811 2.211121 4.210717 4.873725 3.247914 1.100100 6.295251 5.490598 6.009121 8.417299 9.836561 10.863089 12.166462 12.480581 11.534621 3.418271 4.429961 3.106602 2.508996 3.883271 5.092955 2.512405 3.676887 1.808508 0.000000 8.298473 6.209042 2.236157 4.657068 2.738579 5.125763 3.465622 5.961565 4.959206 2.175093 3.915205 6.593683 5.222554 2.172692 1.092216 3.427646 2.774793 4.282191 5.064130 6.451194 7.052412 6.442863 6.729732 6.085388 4.443772 5.996769 2.464877 5.008104 6.933444 6.149345 4.462137 6.076440 0.000000 6.143761 8.302553 4.933937 4.641360 2.651531 4.324751 3.451908 4.939131 5.948797 3.901571 2.161513 5.197731 6.578462 2.182405 3.436708 1.097210 4.030878 4.749835 6.155275 7.037311 6.744938 5.465431 5.977312 4.423345 6.078519 6.715499 4.994967 2.449199 6.068311 4.440294 6.151347 6.890507 4.339451 0.000000 8.422572 9.251207 3.212362 6.245348 1.033157 2.069102 4.850215 6.924661 7.278498 4.568305 4.012425 7.260894 7.755578 2.117222 3.410748 2.610575 2.014616 2.382413 3.794476 4.667668 4.499728 3.362676 7.934765 6.540546 7.123004 8.200388 5.514628 4.670349 7.987302 6.472992 7.086797 8.271968 3.762044 2.378792 0.000000 12.304966 10.839753 2.551375 9.229566 4.062601 3.413602 7.871949 10.341565 9.724362 6.844576 7.674494 10.814407 9.930632 5.214454 5.465949 6.472716 2.713656 2.161043 1.093514 2.206830 3.449333 3.871494 11.228905 10.199523 9.191601 10.748916 7.245637 8.605737 11.290470 10.110981 9.053422 10.708638 4.784451 6.663809 4.396515 0.000000 14.089288 13.322356 4.984862 11.406086 5.821007 3.928138 10.003557 12.378156 12.056307 9.139600 9.552879 12.766315 12.301669 7.174736 7.734482 8.217030 4.710941 3.427527 2.181219 1.094887 2.184610 3.434604 13.321946 12.106810 11.583585 13.068282 9.662160 10.350319 13.331474 11.970759 11.421632 13.011903 7.202867 8.108345 5.732453 2.562113 0.000000 13.720460 14.244323 6.166191 11.685525 6.003454 3.414390 10.272905 12.403220 12.597232 9.725738 9.490212 12.672840 12.952411 7.412656 8.363138 8.085820 5.377514 3.865359 3.438833 2.192298 1.094147 2.179341 13.406846 11.966296 12.283661 13.560434 10.470857 10.070667 13.372388 11.801044 12.136631 13.528538 8.146464 7.643211 5.480826 4.378349 2.538651 0.000000 11.501675 12.964341 5.699609 9.927595 4.583991 2.089888 8.560723 10.439789 11.020212 8.308924 7.559990 10.637255 11.470396 5.863573 7.079409 6.179625 4.551882 3.317844 3.874929 3.437973 2.190466 1.095468 11.464335 9.909906 10.858845 11.918576 9.216136 7.970616 11.424119 9.752798 10.753608 11.931595 7.184173 5.524394 3.751342 4.965584 4.357347 2.526079 0.000000 0.3742944 0.0783002 0.0659077 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= 244 245 245 245 245 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 75977 LenC2= 11742 LenP2D= 36108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.02D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1777.89250476349 -1777.98790957162 -0.095404808134 -1778.03533833170 -0.047428760078 -1777.60697991924 0.428358412462 -1778.16012736465 -0.553147445416 -1778.19708729211 -0.036959927459 -1778.19966556879 -0.002578276681 -1778.19971873715 -0.000053168361 -1778.19975422788 -0.000035490728 -1778.19991776634 -0.000163538461 -1778.19992028326 -0.000002516917 -1778.19991769641 0.000002586848 -1778.19992182646 -0.000004130050 -1778.19992195402 -0.000000127558 -1778.19992195639 -0.000000002374 -1778.19992195670 -0.000000000311 -1778.19992195667 0.000000000033 -1778.19992196 17 1.772128975187e+03 -7.923673124699e+03 2.503550036443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 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. -1.29631726e+00 -7.59775284e-01 1.74504565e-02 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 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021121132 -0.031086246 -0.007529149 0.016906758 0.034050633 -0.004716633 0.013173429 0.071601094 0.000549655 0.006318979 0.000856134 -0.016064604 0.004145211 -0.001625594 0.000553278 0.008116051 -0.005919958 0.001154622 0.016879717 0.001877031 0.009649580 -0.003541174 0.000496312 0.019990698 -0.003702933 -0.002468072 0.019932693 0.004272200 0.002388179 0.000396296 0.004109530 -0.005759426 -0.000028986 -0.017572030 0.024662243 -0.005168844 -0.014527330 -0.026084033 -0.007422511 -0.022489143 -0.005414825 -0.002558988 -0.006278697 0.015305442 -0.000236374 -0.003140125 -0.001130790 -0.000510494 -0.013948344 -0.066821796 -0.000490156 0.010582682 -0.002846085 0.001062492 0.001582797 0.010068718 0.000111615 -0.004858619 0.011274517 -0.000484754 -0.006016678 -0.010571176 -0.000692876 -0.000991700 -0.007196394 -0.000105001 -0.005657078 -0.000038531 -0.004022532 0.004726104 0.004501210 -0.005653110 0.005224317 -0.003587138 -0.005928270 -0.005431720 -0.000503925 -0.004254809 -0.000160088 0.001974195 -0.000134967 0.000408155 -0.002319999 -0.000205525 -0.001130353 -0.009115006 0.003977009 0.002753895 0.000841692 0.003236422 0.003141339 -0.000735695 0.003120576 -0.002307053 0.008432184 0.004723944 0.002081173 -0.005799694 -0.000191502 -0.002826196 -0.003936290 -0.000509709 -0.006675115 0.005328767 -0.001074337 0.001965790 -0.001223320 0.000182060 -0.002213543 0.001815617 -0.000206568 -0.003588683 -0.002089823 -0.000400177 -0.000452661 0.000799846 -0.000050064 0.071601094 0.012594551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1778.22400937836 -1778.22402726095 -0.000017882587 -1778.22402663723 0.000000623726 -1778.22402737772 -0.000000740496 -1778.22402741282 -0.000000035102 -1778.22402742377 -0.000000010947 -1778.22402742434 -0.000000000573 -1778.22402742438 -0.000000000035 -1778.22402742431 0.000000000067 -1778.22402742 9 1.771407158823e+03 -7.855208219784e+03 2.469730780965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.694951 -100.693188 -18.737513 -14.041779 -14.036745 -14.024367 -10.004551 -9.966183 -9.964628 -9.963065 -9.958631 -9.958228 -9.957574 -9.956929 -9.949229 -9.942401 -9.936728 -9.931189 -9.914305 -9.911657 -9.907926 -9.903257 -9.173544 -9.171779 -6.999218 -6.997476 -6.985772 -6.985520 -6.984001 -6.983736 -0.949517 -0.889286 -0.887538 -0.860498 -0.781928 -0.780288 -0.767569 -0.749369 -0.722408 -0.702363 -0.693372 -0.679757 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0.358138 0.361566 0.364216 0.368441 0.373250 0.376838 0.381918 0.389164 0.392802 0.399654 0.411025 0.412079 0.420257 0.427369 0.430198 0.443100 0.446319 0.448894 0.455078 0.482061 0.485337 0.493147 0.505816 0.509839 0.516349 0.551101 0.562827 0.566262 0.571438 0.586616 0.595317 0.607930 0.610709 0.614764 0.630519 0.639974 0.649035 0.664868 0.671696 0.678924 0.688365 0.699137 0.708968 0.723525 0.726755 0.742852 0.757744 0.769413 0.791435 0.817292 0.822319 0.845468 0.853918 0.871826 0.876736 0.881589 0.893030 0.899627 0.918948 0.931340 0.942762 0.945992 0.961545 0.972802 0.985050 0.987739 1.016136 1.026540 1.035818 1.056825 1.064729 1.081373 1.089673 1.111252 1.115683 1.131536 1.152383 1.180613 1.191516 1.217831 1.224709 1.241700 1.258984 1.285126 1.336428 1.369998 1.393316 1.436338 1.454768 1.463277 1.492642 1.569832 1.729339 5.898169 5.898802 5.900087 5.903801 5.916307 5.921199 8.646250 8.677561 22.277380 22.329818 22.448164 22.468190 22.490190 22.506782 22.561497 22.572161 22.577491 22.599978 22.618824 22.630100 22.633109 22.718167 22.736317 22.786092 31.498084 31.524163 31.552173 41.563601 217.518529 217.554736 137.017151 137.017150 29.117614 22.047287 22.043817 22.045809 15.956424 15.957620 15.957613 15.953521 15.958084 15.955522 15.958112 15.957146 15.956381 15.955898 15.955460 15.954158 15.954321 15.954509 15.954162 15.953935 21.398436 21.398440 20.479968 20.479949 20.497438 20.497781 20.497444 20.497808 2.400865 1.921298 1.785765 2.084751 2.222518 1.934086 2.125905 1.711079 1.719097 2.025514 1.826516 1.713580 1.978964 1.764015 1.591349 1.686807 1.645793 1.489912 1.578386 1.476374 1.309858 1.120760 1.393030 1.422786 1.428639 1.444284 1.168117 1.126796 1.286486 1.338252 1.168206 1.414796 1.417157 1.269697 1.408969 1.417918 1.759000 1.307161 1.619472 1.484240 1.736933 1.504064 1.810883 1.393962 1.223763 1.437725 1.485392 1.309871 2.259632 2.341038 2.299819 2.296680 1.385465 1.881118 1.172521 1.753205 2.385371 1.708983 1.748505 1.524215 2.348430 1.407219 2.545298 1.794573 1.918755 1.134682 1.096875 1.421516 1.597430 1.808662 1.302482 1.312737 1.524896 1.320613 1.811119 1.369008 1.293982 1.237820 1.445891 1.341331 1.518077 1.432193 1.238493 1.730511 1.774195 1.392083 1.335758 1.436744 1.061243 1.295523 1.409540 1.314482 1.634622 1.400088 1.207274 1.747924 1.519398 1.253856 1.956187 1.614479 1.399886 1.443996 1.337129 1.331032 1.690118 1.435918 1.654694 1.529410 1.589015 1.359587 1.999416 1.626768 2.119507 1.538581 1.642110 1.818970 1.624871 1.895828 1.826267 2.038272 2.034233 2.141114 2.131010 1.959944 1.825825 1.893452 1.642880 2.153518 1.917500 2.300512 2.127043 1.625310 2.190245 2.171391 2.046468 2.158907 2.445420 2.165363 1.846530 2.555099 2.571632 1.784971 2.548869 2.385149 2.030177 2.489517 2.804031 2.328179 2.331264 2.834845 3.023474 2.636523 2.522581 2.426494 2.523958 2.052346 2.594991 2.521463 3.208116 3.200335 2.543850 3.159215 2.545292 2.810318 2.345868 2.641367 2.673688 2.669533 2.832885 2.861077 2.815325 2.906962 2.827196 3.011669 2.895254 2.650137 2.848244 2.900791 2.891290 2.956772 3.037098 2.843195 2.805381 2.847914 2.786433 2.991584 2.844626 2.867153 2.954949 2.737375 2.724606 2.675509 2.701158 2.687328 2.753592 3.010768 2.730140 2.790882 2.887566 2.749874 2.727816 2.824733 3.269600 3.393397 3.218448 2.953529 3.604065 3.177391 4.194419 5.035879 16.525088 16.528296 16.522265 16.527304 16.557205 16.564034 34.756922 34.774050 57.410260 57.409393 57.412533 57.409360 57.406735 57.402744 57.383861 57.404361 57.406014 57.399809 57.385301 57.390985 57.389300 57.384697 57.399031 57.384277 80.072887 80.070060 80.069058 105.844169 561.700906 561.740580 1.771407158823D+03 PT4986.200S 2017-11-20T11:25:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.004578 -0.002899 -0.241336 -0.162261 -0.475235 -0.047600 0.491623 -0.397035 -0.398733 -0.383374 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0.96154 0.97280 0.98505 0.98774 1.01614 1.02654 1.03582 1.05683 1.06473 1.08137 1.08967 1.11125 1.11568 1.13154 1.15238 1.18061 1.19152 1.21783 1.22471 1.24170 1.25898 1.28513 1.33643 1.37000 1.39332 1.43634 1.45477 1.46328 1.49264 1.56983 1.72934 5.89817 5.89880 5.90009 5.90380 5.91631 5.92120 8.64625 8.67756 22.27738 22.32982 22.44816 22.46819 22.49019 22.50678 22.56150 22.57216 22.57749 22.59998 22.61882 22.63010 22.63311 22.71817 22.73632 22.78609 31.49808 31.52416 31.55217 41.56360 217.51853 217.55474 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 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6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74383 1.22404 0.97399 1.01231 1.08155 0.92861 1.79832 1.78658 1.80246 0.22814 0.22901 0.22779 0.86188 0.71291 0.91446 0.88883 0.66160 0.98399 0.74383 1.22404 0.97400 1.01230 1.08180 0.92835 1.79888 1.78630 1.80217 0.22808 0.22903 0.22780 0.86917 0.70942 0.91091 0.89891 0.65669 0.97647 1.13251 0.85920 0.97174 0.86256 1.31149 1.03214 1.03384 0.44507 0.22740 0.39330 1.15910 0.83119 0.80467 0.73336 0.93822 0.92681 1.22318 0.06539 0.05425 0.44973 1.15912 0.83110 0.82326 0.75467 0.97542 1.01688 1.13523 0.12147 0.17730 0.46330 1.15970 0.83038 0.88025 0.75867 1.08659 1.01052 0.84105 0.18040 0.04494 0.29850 1.17439 0.81411 0.76418 0.31401 0.81990 0.94820 0.80409 -0.09167 -0.21410 0.19861 1.17432 0.81423 0.73476 0.62668 0.91259 0.83710 0.88909 0.17921 0.11339 0.08901 1.17432 0.81423 0.73484 0.62690 0.92382 0.82260 0.89216 0.18631 0.09743 0.09671 1.17431 0.81404 0.74442 0.55522 0.92152 0.91509 0.80046 0.04970 0.10386 0.27896 1.17430 0.81410 0.74567 0.53217 0.91923 0.91328 0.80645 0.05400 0.10637 0.27468 1.17450 0.81406 0.73786 0.77105 0.91377 0.73911 0.92192 0.25099 0.12889 0.13595 1.17450 0.81406 0.73766 0.77163 0.92280 0.73241 0.92026 0.25818 0.11813 0.13826 1.17433 0.81412 0.76081 0.30522 0.81193 0.95016 0.82777 -0.10182 -0.24937 0.20255 1.17435 0.81400 0.74956 0.58132 0.92626 0.94106 0.75553 0.05935 0.15012 0.23208 1.17434 0.81404 0.74515 0.57876 0.92278 0.92000 0.78201 0.17788 0.13253 0.25722 1.17447 0.81403 0.78630 0.23040 0.89393 0.85269 0.76033 0.11613 0.06273 0.17033 1.17441 0.81387 0.76726 0.44098 0.93153 0.86566 0.77106 0.02584 -0.03843 0.22581 1.17438 0.81407 0.75740 0.53069 0.91127 0.96639 0.73662 -0.04430 0.18913 0.21391 1.17445 0.81414 0.76088 0.52013 0.94142 0.92656 0.72648 0.08234 0.01224 0.22978 1.17441 0.81417 0.75896 0.51040 0.93886 0.91797 0.75103 0.11615 -0.05769 0.24071 1.17443 0.81416 0.77018 0.49239 0.87184 0.96067 0.74989 0.14266 0.16991 0.21731 0.51337 0.24685 0.51185 0.24087 0.51175 0.23837 0.51331 0.24809 0.51756 0.24931 0.51786 0.24843 0.51189 0.22445 0.51092 0.19580 0.51077 0.19342 0.51197 0.22653 0.50535 0.18850 0.51531 0.25499 0.47569 0.17324 0.50689 0.20882 0.51399 0.24007 0.51280 0.25104 0.51618 0.23642 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 Cl Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.060305 -0.058154 -0.269255 -0.185876 -0.457745 -0.091006 0.468269 -0.370378 -0.369335 -0.357579 -0.340260 -0.588112 -0.587877 0.504295 -0.383615 -0.504709 0.138671 0.022006 -0.249555 -0.188420 -0.164970 -0.363446 0.239774 0.247283 0.249880 0.238595 0.233137 0.233715 0.263661 0.293276 0.295809 0.261498 0.306150 0.229704 0.351073 0.284289 0.245943 0.236164 0.247408 0.00000 -1.33645162e+00 -1.01819612e+00 -1.17037366e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3969 -2.5880 -0.0297 4.2706 -116.1291 -157.2911 -146.7392 6.7238 5.3446 -0.4136 23.9240 -17.2380 -6.6861 6.7238 5.3446 -0.4136 -655.6002 -31.0428 21.0187 -202.4534 -14.7094 17.7059 -71.8865 0.8859 20.3948 -5.0753 -14950.2241 -3325.6660 -361.4045 57.7850 389.5355 2.0397 -56.7258 111.1983 -55.7658 -3735.6238 -2894.5605 -601.9903 -28.8467 133.6367 -13.3019 0 -1778.2240274 4.718E-9 2.637E-5 17.7869302,-12.8160102,-4.97092,4.9989453,3.973565,-0.3075376 C01 [X(C16H17Cl2N3O1)] -1.3364516 -1.0181961 -0.0117037 @ 0.000012956 -0.000005309 -0.000001703 0.000000438 0.000007554 0.000011362 0.000015276 0.000117958 0.000017053 0.000018406 -0.000013211 -0.000004817 -0.000017388 0.000015395 0.000045752 0.000019134 0.000001499 0.000036713 0.000020803 0.000014433 0.000003536 -0.000019301 0.000043887 0.000029706 -0.000066286 -0.000042166 0.000000938 0.000072002 -0.000008957 0.000003444 0.000021483 -0.000012030 -0.000004101 -0.000012835 -0.000018515 -0.000016880 0.000009292 0.000044147 -0.000023271 -0.000026428 -0.000002191 -0.000012464 -0.000005866 0.000014439 0.000014609 0.000006824 -0.000010091 -0.000005229 -0.000029650 -0.000154323 -0.000042080 0.000049960 0.000015189 -0.000006086 -0.000020485 0.000018338 -0.000000270 -0.000002808 0.000002264 -0.000002210 0.000000329 -0.000013296 -0.000015292 -0.000023858 -0.000032023 -0.000009451 -0.000004071 -0.000000481 0.000010928 0.000026326 0.000019783 -0.000008267 -0.000037735 0.000008850 0.000001188 -0.000002243 -0.000005392 0.000001832 0.000019201 0.000008260 0.000028674 0.000000181 0.000003207 -0.000013290 -0.000004991 0.000015770 0.000010623 -0.000009459 0.000010721 0.000008624 0.000017227 -0.000004320 0.000002327 -0.000014205 -0.000011712 0.000012085 0.000003287 -0.000007850 0.000002102 -0.000003735 -0.000000081 -0.000005557 -0.000010725 0.000009117 -0.000047047 0.000006945 -0.000012580 -0.000005050 -0.000005668 -0.000007114 -0.000003217 -0.000003673 -0.000007473 -0.000007443 0.000001341 -0.000001696 -0.000007773 321.09669999999977 AuxInfo=1/0/N:20,21,19,15,16,10,11,12,13,22,8,9,14,7,18,17,1,2,6,5,4,3/E:(4,5)(6,7)(8,9)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,19.2,22.1/rA:39ClClO1NNN2C3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s7;s1s8;s2s9;s5;s10s14;s11s14;s3s5;s6s17;s18;s19;s20;s6s21;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000210913 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H17Cl2N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.09669999999977 0 1 AuxInfo=1/0/N:20,21,19,15,16,10,11,12,13,22,8,9,14,7,18,17,1,2,6,5,4,3/E:(4,5)(6,7)(8,9)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,19.2,22.1/rA:39ClClO1NNN2C3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s7;s1s8;s2s9;s5;s10s14;s11s14;s3s5;s6s17;s18;s19;s20;s6s21;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12449.inp" -scrdir="/scratch/" chk=000210913-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 000210913 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000148 0.000034 0.039775 0.010306 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.058294e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1835.8462549156 270 620 270 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 321.09669999999977 AuxInfo=1/0/N:20,21,19,15,16,10,11,12,13,22,8,9,14,7,18,17,1,2,6,5,4,3/E:(4,5)(6,7)(8,9)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,19.2,22.1/rA:39ClClO1NNN2C3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s7;s1s8;s2s9;s5;s10s14;s11s14;s3s5;s6s17;s18;s19;s20;s6s21;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.086581 0.000000 10.039913 8.367643 0.000000 4.159069 4.159815 6.732440 0.000000 8.338170 8.425573 2.370078 5.710098 0.000000 10.418513 11.046268 3.631668 8.281340 2.656359 0.000000 4.922350 4.937798 5.413819 1.418475 4.292028 6.873168 0.000000 2.808692 5.073063 7.916098 1.471439 6.573220 8.993463 2.512495 0.000000 5.085730 2.807672 7.174837 1.472118 6.598921 9.242496 2.514190 2.527987 0.000000 6.297647 4.758871 4.309108 2.484171 3.767583 6.423288 1.427871 3.830516 2.921232 0.000000 4.720367 6.308928 5.424756 2.482038 3.733159 6.081429 1.428502 2.914536 3.830811 2.436712 0.000000 1.893144 5.476827 8.452958 2.497559 6.997047 9.299971 3.278724 1.542188 3.440070 4.561383 3.413142 0.000000 5.493724 1.892466 7.409052 2.497831 7.032259 9.653988 3.280203 3.439905 1.541965 3.423326 4.559667 3.740333 0.000000 7.130458 7.158354 3.025317 4.296089 1.415233 4.037634 2.877854 5.205369 5.205717 2.451601 2.460849 5.697356 5.697337 0.000000 7.264806 5.982217 2.956889 3.775961 2.495468 5.119479 2.477548 4.989638 4.326675 1.406015 2.822997 5.612991 4.728890 1.420322 0.000000 5.943284 7.272593 4.423347 3.766781 2.433736 4.678778 2.466685 4.318969 4.980528 2.804424 1.404881 4.720196 5.601600 1.419052 2.438437 0.000000 9.611865 8.903790 1.273583 6.696058 1.381760 2.462094 5.297067 7.709246 7.385239 4.466059 4.973984 8.171923 7.715986 2.522982 3.063809 3.760494 0.000000 10.680016 10.404259 2.435657 8.064754 2.400960 1.371860 6.649643 8.972467 8.841455 5.932972 6.127801 9.366707 9.180036 3.784048 4.543072 4.790649 1.512843 0.000000 12.024264 11.218358 2.889783 9.229255 3.709955 2.447081 7.830370 10.226511 9.879523 6.961082 7.436155 10.646052 10.149189 5.023252 5.555400 6.137494 2.533756 1.413182 0.000000 13.050300 12.604615 4.298798 10.479600 4.826358 2.833254 9.067526 11.398646 11.203271 8.283803 8.544642 11.769989 11.488594 6.209316 6.879637 7.189353 3.818764 2.427002 1.411660 0.000000 12.833693 13.158263 5.084031 10.653917 4.952949 2.436985 9.237887 11.418051 11.534215 8.651593 8.509744 11.717796 11.884450 6.366970 7.281658 7.109972 4.284436 2.771874 2.435971 1.414687 0.000000 11.548958 12.397899 4.772156 9.605429 4.015794 1.360117 8.204248 10.260782 10.593832 7.783121 7.348612 10.524194 11.001126 5.388749 6.476974 5.944267 3.712256 2.342264 2.779989 2.434667 1.415334 0.000000 3.003865 4.913951 8.766154 2.108362 7.547051 9.998692 3.384895 1.103935 2.582375 4.568202 3.948418 2.169764 3.573710 6.164235 5.822171 5.343542 8.638088 9.935723 11.161585 12.358875 12.414180 11.273451 0.000000 2.904580 6.060430 7.872240 2.128561 6.312310 8.589123 2.703937 1.105583 3.364669 4.089149 2.643053 2.176345 4.435833 5.023953 5.055033 3.968961 7.527015 8.692222 9.994011 11.097749 11.016711 9.807958 1.771839 0.000000 6.069505 2.918438 6.656903 2.129517 6.355814 8.998434 2.707303 3.364409 1.105335 2.650880 4.093719 4.436041 2.176456 5.025759 3.975484 5.048196 6.996190 8.478760 9.427708 10.780130 11.207594 10.353608 3.427315 3.994515 0.000000 4.933041 2.987294 8.204584 2.108112 7.566305 10.190634 3.385742 2.581026 1.104032 3.954178 4.566886 3.571941 2.169247 6.164579 5.351113 5.813517 8.393563 9.835362 10.892250 12.205962 12.505653 11.533261 2.154442 3.427082 1.772024 0.000000 6.788917 3.911893 4.700527 2.741770 4.634305 7.260649 2.197646 4.207212 2.581561 1.093934 3.442006 4.983584 2.916195 3.424367 2.142282 3.897771 5.114310 6.621211 7.510697 8.882374 9.382948 8.616992 4.745638 4.655991 2.060394 3.621371 0.000000 3.866207 6.792976 6.445618 2.743578 4.580436 6.707017 2.201469 2.578498 4.210045 3.443701 1.093645 2.905502 4.982598 3.433688 3.915991 2.146959 5.892298 6.928168 8.283518 9.310781 9.142430 7.897951 3.618640 2.058095 4.662859 4.746829 4.373464 0.000000 2.432040 4.864981 8.883778 2.856496 7.636891 10.007658 3.803812 2.212114 3.359079 4.900143 4.217931 1.099968 3.265700 6.317089 6.044014 5.499161 8.723432 9.976491 11.200115 12.368303 12.397109 11.254588 2.501705 3.105575 4.443159 3.419672 5.118980 3.884277 0.000000 2.434651 5.928001 7.843045 2.782881 6.275078 8.469348 3.079594 2.210014 3.912790 4.307347 2.909824 1.099554 4.078429 5.062734 5.151981 4.048325 7.472675 8.594097 9.887459 10.964836 10.866007 9.662586 3.104296 2.578348 4.808952 4.302756 4.892318 2.421247 1.808061 0.000000 5.961837 2.433980 6.573807 2.796187 6.324814 8.902642 3.093436 3.930461 2.210525 2.922967 4.322920 4.103332 1.099499 5.070333 4.058588 5.153884 6.919561 8.372335 9.293817 10.632271 11.068745 10.239153 4.318216 4.825587 2.569269 3.104427 2.425774 4.911365 3.725268 4.151116 0.000000 4.874714 2.431417 8.211588 2.843018 7.636350 10.208069 3.785791 3.346811 2.211120 4.210717 4.873725 3.247914 1.100100 6.295250 5.490597 6.009121 8.417298 9.836560 10.863088 12.166462 12.480581 11.534621 3.418271 4.429961 3.106602 2.508995 3.883270 5.092955 2.512406 3.676887 1.808507 0.000000 8.298473 6.209042 2.236157 4.657068 2.738578 5.125763 3.465622 5.961566 4.959207 2.175094 3.915206 6.593683 5.222554 2.172692 1.092217 3.427647 2.774793 4.282190 5.064129 6.451194 7.052412 6.442863 6.729732 6.085388 4.443772 5.996770 2.464878 5.008104 6.933444 6.149345 4.462137 6.076440 0.000000 6.143760 8.302553 4.933937 4.641360 2.651530 4.324752 3.451908 4.939131 5.948796 3.901571 2.161512 5.197730 6.578462 2.182404 3.436707 1.097209 4.030878 4.749835 6.155276 7.037311 6.744938 5.465431 5.977311 4.423344 6.078519 6.715499 4.994967 2.449198 6.068311 4.440294 6.151346 6.890507 4.339451 0.000000 8.422571 9.251207 3.212363 6.245349 1.033158 2.069102 4.850215 6.924662 7.278499 4.568305 4.012425 7.260893 7.755578 2.117223 3.410748 2.610575 2.014616 2.382413 3.794477 4.667668 4.499728 3.362675 7.934765 6.540546 7.123004 8.200389 5.514629 4.670349 7.987302 6.472992 7.086797 8.271968 3.762044 2.378793 0.000000 12.304965 10.839753 2.551375 9.229566 4.062602 3.413603 7.871948 10.341565 9.724362 6.844575 7.674494 10.814407 9.930632 5.214454 5.465949 6.472716 2.713656 2.161044 1.093514 2.206831 3.449334 3.871495 11.228905 10.199522 9.191601 10.748916 7.245637 8.605737 11.290470 10.110981 9.053421 10.708638 4.784450 6.663810 4.396516 0.000000 14.089288 13.322356 4.984863 11.406087 5.821008 3.928138 10.003558 12.378157 12.056308 9.139600 9.552879 12.766315 12.301669 7.174737 7.734483 8.217031 4.710941 3.427528 2.181220 1.094887 2.184610 3.434605 13.321946 12.106810 11.583586 13.068282 9.662160 10.350319 13.331474 11.970759 11.421632 13.011903 7.202867 8.108346 5.732454 2.562114 0.000000 13.720460 14.244323 6.166191 11.685526 6.003455 3.414390 10.272906 12.403220 12.597232 9.725738 9.490212 12.672840 12.952411 7.412656 8.363138 8.085820 5.377514 3.865360 3.438834 2.192298 1.094147 2.179341 13.406846 11.966296 12.283662 13.560434 10.470858 10.070667 13.372388 11.801044 12.136631 13.528539 8.146464 7.643212 5.480826 4.378350 2.538651 0.000000 11.501675 12.964341 5.699609 9.927595 4.583992 2.089887 8.560723 10.439789 11.020212 8.308924 7.559990 10.637255 11.470396 5.863573 7.079410 6.179625 4.551883 3.317844 3.874929 3.437973 2.190465 1.095468 11.464335 9.909906 10.858845 11.918577 9.216136 7.970615 11.424118 9.752798 10.753608 11.931594 7.184173 5.524395 3.751342 4.965584 4.357347 2.526080 0.000000 C16H17Cl2N3O 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 0 321.09669999999977 AuxInfo=1/0/N:20,21,19,15,16,10,11,12,13,22,8,9,14,7,18,17,1,2,6,5,4,3/E:(4,5)(6,7)(8,9)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,19.2,22.1/rA:39ClClO1NNN2C3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s7;s1s8;s2s9;s5;s10s14;s11s14;s3s5;s6s17;s18;s19;s20;s6s21;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3742944 0.0783002 0.0659077 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= 15225 NPrTT= 75977 LenC2= 11742 LenP2D= 36108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.02D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1777.92062393748 -1778.00855012860 -0.087926191116 -1778.03508173792 -0.026531609329 -1777.67374065282 0.361341085105 -1778.19365699028 -0.519916337460 -1778.22049143988 -0.026834449600 -1778.22384333186 -0.003351891985 -1778.22389871440 -0.000055382532 -1778.22392845358 -0.000029739183 -1778.22393183386 -0.000003380278 -1778.22401808397 -0.000086250117 -1778.22401846919 -0.000000385215 -1778.22401834685 0.000000122334 -1778.22401877259 -0.000000425737 -1778.22401883119 -0.000000058603 -1778.22401883296 -0.000000001764 -1778.22401883329 -0.000000000333 -1778.22401883330 -0.000000000004 -1778.22401883333 -0.000000000031 -1778.22401883 19 1.771407240232e+03 -7.855208483823e+03 2.469730969842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441537. IVT= 241012 IEndB= 241012 NGot= 939524096 MDV= 270033680 LenX= 270033680 LenY= 269960339 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212283. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 1.25D+03 2.52D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.06D+02 4.35D+00. 117 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 8.60D-01 9.01D-02. 117 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 7.00D-04 2.15D-03. 87 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.88D-07 3.44D-05. 12 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 2.20D-11 5.06D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 3.64D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 569 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 437.380 -4.598 239.521 -15.092 -0.062 103.706 697.017 -34.055 507.252 -39.222 1.466 160.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3441.200S 2017-11-20T11:39:39.000+01:00 -100.69494 -100.69319 -18.73751 -14.04178 -14.03674 -14.02436 -10.00455 -9.96618 -9.96463 -9.96306 -9.95863 -9.95822 -9.95757 -9.95693 -9.94923 -9.94240 -9.93673 -9.93119 -9.91430 -9.91166 -9.90792 -9.90326 -9.17354 -9.17178 -6.99921 -6.99748 -6.98576 -6.98551 -6.98400 -6.98374 -0.94951 -0.88928 -0.88754 -0.86050 -0.78193 -0.78029 -0.76757 -0.74937 -0.72241 -0.70236 -0.69337 -0.67976 -0.64834 -0.61269 -0.59044 -0.58621 -0.58261 -0.56549 -0.54675 -0.51817 -0.50329 -0.49602 -0.47453 -0.46208 -0.45439 -0.43983 -0.43847 -0.42879 -0.41909 -0.41102 -0.39881 -0.39673 -0.39507 -0.38166 -0.37825 -0.37567 -0.37046 -0.36471 -0.36241 -0.35878 -0.35534 -0.34536 -0.33699 -0.33472 -0.33282 -0.30666 -0.29137 -0.27893 -0.26533 -0.26081 -0.26052 -0.25815 -0.25289 -0.24070 -0.23178 -0.23069 -0.20526 -0.17018 -0.09636 -0.07513 -0.04474 -0.04402 -0.02741 -0.02478 0.01223 0.05529 0.06512 0.08169 0.08304 0.08405 0.08731 0.09464 0.10670 0.11017 0.11062 0.11147 0.11326 0.11546 0.12531 0.14049 0.14351 0.14700 0.15450 0.16232 0.16603 0.16870 0.17150 0.18306 0.19209 0.19688 0.20023 0.21483 0.21942 0.22963 0.23167 0.23843 0.23991 0.24861 0.25086 0.26142 0.26655 0.27247 0.27773 0.28086 0.29073 0.29553 0.30135 0.30589 0.31013 0.31559 0.31902 0.32206 0.33330 0.33805 0.33971 0.34468 0.35285 0.35814 0.36156 0.36422 0.36844 0.37325 0.37685 0.38192 0.38916 0.39280 0.39966 0.41102 0.41206 0.42026 0.42737 0.43021 0.44312 0.44632 0.44889 0.45507 0.48206 0.48533 0.49315 0.50582 0.50984 0.51635 0.55111 0.56285 0.56627 0.57144 0.58662 0.59531 0.60794 0.61071 0.61476 0.63052 0.63997 0.64904 0.66486 0.67168 0.67893 0.68836 0.69914 0.70896 0.72353 0.72675 0.74284 0.75774 0.76942 0.79144 0.81729 0.82232 0.84546 0.85392 0.87182 0.87674 0.88160 0.89303 0.89963 0.91895 0.93134 0.94277 0.94599 0.96154 0.97280 0.98505 0.98774 1.01615 1.02654 1.03582 1.05682 1.06473 1.08137 1.08968 1.11126 1.11568 1.13153 1.15239 1.18063 1.19154 1.21783 1.22471 1.24169 1.25900 1.28513 1.33643 1.37001 1.39332 1.43634 1.45478 1.46329 1.49263 1.56984 1.72934 5.89813 5.89881 5.90009 5.90379 5.91631 5.92120 8.64625 8.67756 22.27738 22.32982 22.44817 22.46819 22.49019 22.50679 22.56150 22.57216 22.57749 22.59998 22.61882 22.63010 22.63311 22.71817 22.73632 22.78609 31.49809 31.52417 31.55217 41.56360 217.51853 217.55474 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 Cl Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.060313 -0.058154 -0.269287 -0.185959 -0.457779 -0.091026 0.468348 -0.370385 -0.369311 -0.357655 -0.340246 -0.588140 -0.587822 0.504360 -0.383625 -0.504752 0.138761 0.022044 -0.249584 -0.188427 -0.164978 -0.363444 0.239779 0.247293 0.249880 0.238583 0.233156 0.233715 0.263655 0.293290 0.295793 0.261490 0.306147 0.229707 0.351071 0.284301 0.245945 0.236162 0.247409 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 Cl Cl O N N N C C C C C C C C C C C C C C C C -0.060313 -0.058154 -0.269287 -0.185959 -0.106708 -0.091026 0.468348 0.116686 0.119152 -0.124500 -0.106531 -0.031195 -0.030540 0.504360 -0.077478 -0.275045 0.138761 0.022044 0.034717 0.057518 0.071184 -0.116036 0.00000 1.34142241e+00 1.01153666e+00 7.17237462e-03 4.37379920e+02 -4.59840915e+00 2.39520991e+02 -1.50916626e+01 -6.22761029e-02 1.03705681e+02 -4.7639 -0.0006 -0.0004 0.0015 1.2478 5.1921 18.9481 25.7371 30.9360 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6521 25.6625 30.9276 37.1919 55.7269 57.1558 68.8603 88.4335 116.5996 118.0528 145.5516 164.6572 198.0030 201.2771 209.5053 243.7160 257.5344 293.3095 328.0159 353.4231 395.9726 410.4750 414.3909 418.0496 451.3760 473.2039 524.2967 533.8780 545.7003 616.8643 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