Gaussian 09 GINC-KIMIK2077 CBGUSER 000213425 EM64L-G09RevD.01 17-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 273.62969999999984 0 1 AuxInfo=1/0/N:8,9,13,14,11,12,18,19,16,17,5,6,20,15,7,10,1,4,2,3/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:38ClOONCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s2;s4;s4;s3s7;s7;s10;s11;s12s13;s3;s15;s15;s16;s17;s1s18s19;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31468.inp" -scrdir="/scratch/" chk=000213425.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 000213425 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 35 16 16 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 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 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 (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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 6 7 10 15 5 8 9 6 21 22 23 24 10 11 25 26 27 28 29 30 12 13 31 14 32 14 33 34 16 17 18 35 19 36 20 37 20 38 1.7262 1.4667 1.3659 1.4015 1.3879 1.497 1.493 1.4923 1.5361 1.1112 1.1125 1.1016 1.1015 1.4213 1.3998 1.1015 1.1002 1.1023 1.1025 1.0998 1.1022 1.3923 1.4007 1.0861 1.4013 1.0902 1.3958 1.0906 1.088 1.4009 1.4094 1.397 1.0875 1.3913 1.0884 1.3963 1.0904 1.4012 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 5 5 8 4 4 4 6 6 21 2 2 2 5 5 23 2 2 10 4 4 4 25 25 26 4 4 4 28 28 29 3 3 7 7 7 13 10 10 14 11 11 14 12 12 13 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 15 8 9 9 6 21 22 21 22 22 5 23 24 23 24 24 10 11 11 25 26 27 26 27 27 28 29 30 29 30 30 7 12 12 13 31 31 14 32 32 14 33 33 13 34 34 16 17 17 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 118.0934 118.1602 111.0 111.1295 110.5181 106.2145 111.7277 114.3272 109.3824 109.7516 105.4154 101.7627 108.9132 109.1137 113.0674 112.6777 110.8263 114.4782 126.2694 119.2507 109.3685 114.9391 108.7105 108.1974 107.1075 108.2387 108.8601 115.0139 109.0366 108.1896 106.8971 108.5439 121.4367 117.1419 121.0763 119.2802 121.0518 119.6659 119.0942 119.5952 121.3075 121.1443 119.0815 119.7743 120.1527 119.5884 120.259 124.918 112.6322 122.4183 118.4808 120.9002 120.6184 118.5427 119.6878 121.7695 119.2204 120.2798 120.4997 119.1223 120.5096 120.3681 118.9876 118.7972 122.2152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 15 15 10 10 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 4 4 4 21 21 21 22 22 22 2 2 11 11 2 2 10 10 3 3 7 7 7 7 31 31 10 10 32 32 11 11 33 33 3 3 17 17 3 3 16 16 15 15 35 35 15 15 36 36 16 16 37 37 17 17 38 38 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 7 7 10 10 15 15 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 23 24 10 11 7 12 16 17 6 21 22 6 21 22 25 26 27 25 26 27 28 29 30 28 29 30 2 23 24 2 23 24 2 23 24 3 12 3 12 13 31 13 31 14 32 14 32 14 33 14 33 13 34 13 34 12 34 12 34 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 179.9867 -60.3827 60.7147 178.412 -1.1106 -72.3415 114.3352 -10.5803 171.4264 -96.3401 144.4547 24.8383 140.2347 21.0295 -98.5869 56.6171 -65.2895 173.2499 -179.6077 58.4857 -62.9749 -177.2322 61.2067 -60.9509 59.0673 -62.4938 175.3486 170.5942 53.9442 -72.694 -68.6752 174.6748 48.0365 46.5213 -70.1287 163.2331 7.5239 -179.4144 -172.9173 0.1445 179.6966 -0.8189 0.1945 179.679 172.9181 -6.4504 -0.4308 -179.7994 -0.2464 179.7109 -179.7381 0.2192 0.379 -179.5939 179.7364 -0.2366 -0.0427 179.9301 -179.9997 -0.027 -177.9203 2.337 -0.1146 -179.8572 178.0527 -2.0258 0.002 179.9235 0.0762 179.9442 179.8196 -0.3125 0.1457 -179.9318 -179.7741 0.1484 -179.8964 0.073 0.236 -179.7946 179.7826 -0.1869 -0.1401 179.8904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 228 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 11211 LenP2D= 35256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.05D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00306 0.00465 0.00473 0.00739 0.01013 0.01877 0.01919 0.01944 0.01999 0.02020 0.02032 0.02078 0.02083 0.02093 0.02100 0.02102 0.02104 0.02114 0.02119 0.02126 0.02128 0.02133 0.02145 0.02154 0.02161 0.02982 0.04538 0.05348 0.05453 0.05737 0.06840 0.06867 0.07192 0.07297 0.08640 0.10866 0.12459 0.12975 0.15105 0.15739 0.15977 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16014 0.16027 0.16071 0.16155 0.16251 0.17757 0.18246 0.19175 0.21176 0.22001 0.22029 0.22436 0.23213 0.24132 0.24406 0.24517 0.24973 0.25015 0.25814 0.26178 0.28281 0.28646 0.31825 0.32383 0.32617 0.32832 0.33191 0.33398 0.33429 0.33486 0.33508 0.33563 0.33589 0.33703 0.33921 0.34353 0.34750 0.34756 0.34788 0.34890 0.35052 0.35097 0.35228 0.35459 0.37484 0.40790 0.41497 0.42000 0.42066 0.44605 0.45069 0.45571 0.45709 0.45821 0.45974 0.46189 0.46948 0.48427 0.50718 0.52486 RFO step: Lambda=-6.34324242D-08. 1 2 3 0.00189618 0.00000136 0.00000000 0.00000048 0.00000017 0.00000017 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 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 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 3.45464 2.78921 2.63646 2.68108 2.67080 2.79955 2.79324 2.79144 2.90065 2.08691 2.10992 2.09495 2.09176 2.69616 2.67639 2.08622 2.11527 2.08731 2.08822 2.11474 2.08636 2.65601 2.67287 2.06715 2.67363 2.06809 2.66735 2.06984 2.06815 2.67113 2.67062 2.66974 2.06742 2.66500 2.06651 2.65971 2.06707 2.66344 2.06660 2.06171 2.09943 1.97365 1.97606 1.95235 1.92479 1.90430 1.97152 1.88968 1.90392 1.86716 1.85134 1.91337 1.92610 1.94588 1.92487 1.90206 2.02502 2.18239 2.07576 1.92916 1.97122 1.91282 1.88248 1.87790 1.88742 1.91001 1.98153 1.91700 1.88161 1.88313 1.88780 2.11260 2.05990 2.10545 2.09679 2.09838 2.08791 2.09760 2.06334 2.12222 2.10474 2.08163 2.09679 2.08587 2.09351 2.10380 2.15889 2.01389 2.10945 2.08455 2.10422 2.09441 2.09017 2.07984 2.11317 2.08126 2.09965 2.10226 2.07701 2.10309 2.10308 2.08033 2.07896 2.12389 3.13908 -1.04098 1.05415 3.14034 -0.00549 -1.15957 2.09119 -0.25522 2.93300 -1.42878 2.78095 0.70672 2.61069 0.53723 -1.53699 0.95374 -1.15705 3.02063 -3.07353 1.09886 -1.00665 -3.04066 1.13956 -0.97639 0.98788 -1.11509 3.05215 3.07324 0.99133 -1.12420 -1.12759 3.07368 0.95815 0.89845 -1.18346 2.98419 0.08879 3.11837 -3.04883 -0.01925 -3.12418 0.00148 0.01306 3.13871 3.04542 -0.08908 0.01253 -3.12196 -0.00026 3.13489 -3.12601 0.00914 0.00052 -3.14034 3.13478 -0.00609 -0.00666 3.13419 3.14142 -0.00091 -3.10024 0.03926 -0.00773 3.13177 3.10226 -0.04247 0.00587 -3.13886 0.00313 3.14109 -3.13638 0.00158 0.00057 3.14007 -3.13782 0.00168 -3.13971 0.00333 0.00552 -3.13463 3.13785 -0.00519 -0.00165 3.13849 0.00004 0.00003 0.00005 0.00001 -0.00002 0.00006 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00005 -0.00001 0.00003 -0.00002 -0.00006 0.00001 0.00002 0.00003 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 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0.00004 -0.00008 0.00010 -0.00002 0.00003 0.00003 -0.00006 0.00001 0.00008 -0.00009 -0.00004 -0.00001 0.00005 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00125 0.00117 0.00111 -0.00079 -0.00074 0.00101 0.00104 -0.00138 -0.00122 0.00039 0.00029 0.00023 0.00067 0.00057 0.00051 -0.00013 -0.00008 -0.00008 -0.00031 -0.00026 -0.00026 -0.00028 -0.00028 -0.00022 -0.00004 -0.00004 0.00002 -0.00048 -0.00053 -0.00038 -0.00061 -0.00065 -0.00050 -0.00025 -0.00030 -0.00014 -0.00006 -0.00009 -0.00010 -0.00014 0.00005 0.00010 0.00010 0.00015 0.00001 0.00004 0.00004 0.00007 0.00004 0.00003 -0.00001 -0.00003 0.00010 0.00004 0.00007 0.00000 -0.00014 -0.00008 -0.00013 -0.00007 0.00013 0.00009 -0.00004 -0.00008 -0.00016 -0.00017 0.00001 -0.00001 0.00004 -0.00001 0.00007 0.00003 0.00003 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00004 0.00004 -0.00003 -0.00003 0.00000 0.00000 3.45474 2.78931 2.63659 2.68110 2.67078 2.79982 2.79325 2.79154 2.90050 2.08687 2.10986 2.09495 2.09177 2.69612 2.67642 2.08621 2.11527 2.08730 2.08822 2.11475 2.08633 2.65601 2.67284 2.06714 2.67359 2.06810 2.66737 2.06984 2.06815 2.67118 2.67055 2.66970 2.06743 2.66501 2.06651 2.65971 2.06708 2.66341 2.06660 2.06171 2.09927 1.97356 1.97608 1.95219 1.92447 1.90421 1.97146 1.88997 1.90401 1.86729 1.85149 1.91340 1.92610 1.94572 1.92491 1.90200 2.02495 2.18250 2.07572 1.92909 1.97119 1.91275 1.88249 1.87801 1.88747 1.91001 1.98152 1.91695 1.88161 1.88320 1.88779 2.11259 2.05987 2.10548 2.09681 2.09840 2.08787 2.09761 2.06330 2.12225 2.10475 2.08160 2.09682 2.08585 2.09349 2.10385 2.15881 2.01399 2.10943 2.08458 2.10425 2.09435 2.09018 2.07992 2.11308 2.08122 2.09964 2.10231 2.07700 2.10306 2.10312 2.08032 2.07894 2.12392 3.14033 -1.03981 1.05526 3.13956 -0.00623 -1.15856 2.09223 -0.25660 2.93179 -1.42839 2.78124 0.70695 2.61135 0.53780 -1.53649 0.95361 -1.15713 3.02055 -3.07385 1.09860 -1.00691 -3.04094 1.13928 -0.97661 0.98784 -1.11513 3.05217 3.07276 0.99081 -1.12458 -1.12820 3.07303 0.95765 0.89820 -1.18376 2.98405 0.08873 3.11828 -3.04893 -0.01939 -3.12413 0.00158 0.01315 3.13886 3.04543 -0.08903 0.01257 -3.12189 -0.00022 3.13492 -3.12603 0.00912 0.00062 -3.14030 3.13484 -0.00608 -0.00681 3.13412 3.14129 -0.00097 -3.10011 0.03935 -0.00777 3.13169 3.10211 -0.04264 0.00587 -3.13887 0.00317 3.14108 -3.13630 0.00161 0.00060 3.14007 -3.13778 0.00169 -3.13972 0.00332 0.00556 -3.13458 3.13782 -0.00522 -0.00165 3.13850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000012 0.009067 0.001896 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.110729e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 6 7 10 15 5 8 9 6 21 22 23 24 10 11 25 26 27 28 29 30 12 13 31 14 32 14 33 34 16 17 18 35 19 36 20 37 20 38 1.8281 1.476 1.3952 1.4188 1.4133 1.4815 1.4781 1.4772 1.535 1.1043 1.1165 1.1086 1.1069 1.4267 1.4163 1.104 1.1194 1.1046 1.105 1.1191 1.1041 1.4055 1.4144 1.0939 1.4148 1.0944 1.4115 1.0953 1.0944 1.4135 1.4132 1.4128 1.094 1.4103 1.0935 1.4075 1.0938 1.4094 1.0936 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 5 5 8 4 4 4 6 6 21 2 2 2 5 5 23 2 2 10 4 4 4 25 25 26 4 4 4 28 28 29 3 3 7 7 7 13 10 10 14 11 11 14 12 12 13 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 15 8 9 9 6 21 22 21 22 22 5 23 24 23 24 24 10 11 11 25 26 27 26 27 27 28 29 30 29 30 30 7 12 12 13 31 31 14 32 32 14 33 33 13 34 34 16 17 17 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 118.1272 120.2885 113.0819 113.2198 111.8614 110.2821 109.1083 112.9598 108.2709 109.0868 106.9804 106.0741 109.628 110.3576 111.4906 110.2867 108.98 116.0252 125.0419 118.9325 110.5324 112.9425 109.5968 107.8584 107.5955 108.1411 109.4354 113.5335 109.8363 107.8082 107.8955 108.1629 121.0428 118.0233 120.6336 120.1371 120.2282 119.6284 120.1839 118.2206 121.5943 120.593 119.2688 120.1372 119.5117 119.9493 120.5391 123.6954 115.3876 120.8625 119.436 120.5629 120.001 119.7581 119.1661 121.0756 119.2477 120.3013 120.4507 119.0041 120.4979 120.4978 119.1943 119.1157 121.6899 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 15 15 10 10 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 4 4 4 21 21 21 22 22 22 2 2 11 11 2 2 10 10 3 3 7 7 7 7 31 31 10 10 32 32 11 11 33 33 3 3 17 17 3 3 16 16 15 15 35 35 15 15 36 36 16 16 37 37 17 17 38 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 7 7 10 10 15 15 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 23 24 10 11 7 12 16 17 6 21 22 6 21 22 25 26 27 25 26 27 28 29 30 28 29 30 2 23 24 2 23 24 2 23 24 3 12 3 12 13 31 13 31 14 32 14 32 14 33 14 33 13 34 13 34 12 34 12 34 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 179.8562 -59.6439 60.3984 179.9284 -0.3148 -66.4384 119.8166 -14.6232 168.0487 -81.8633 159.3366 40.4921 149.5812 30.7812 -88.0633 54.6455 -66.294 173.0693 -176.1005 62.9601 -57.6766 -174.217 65.292 -55.9429 56.6012 -63.8897 174.8753 176.0839 56.7993 -64.4119 -64.6062 176.1092 54.898 51.4774 -67.8072 170.9816 5.0875 178.6696 -174.685 -1.1029 -179.0022 0.0846 0.7481 179.8349 174.4899 -5.1036 0.7181 -178.8754 -0.0151 179.6162 -179.1074 0.5239 0.0299 -179.9283 179.6094 -0.3488 -0.3819 179.5761 179.9901 -0.052 -177.6307 2.2492 -0.4429 179.4371 177.7465 -2.4333 0.3361 -179.8436 0.1795 179.9712 -179.7012 0.0905 0.0329 179.9129 -179.7839 0.0962 -179.8924 0.1905 0.3162 -179.6008 179.7855 -0.2974 -0.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.62969999999984 AuxInfo=1/0/N:8,9,13,14,11,12,18,19,16,17,5,6,20,15,7,10,1,4,2,3/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:38ClOONCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s2;s4;s4;s3s7;s7;s10;s11;s12s13;s3;s15;s15;s16;s17;s1s18s19;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.501931 0.000000 5.854152 2.723327 0.000000 7.638357 3.643790 6.168886 0.000000 6.723810 2.330092 4.709440 1.497012 0.000000 7.254359 1.466713 4.188677 2.425852 1.536069 0.000000 7.107651 1.365857 2.462138 4.820954 3.634346 2.429729 0.000000 7.180664 4.345396 6.742199 1.492974 2.464126 3.260162 5.459818 0.000000 8.302979 4.740395 7.076367 1.492260 2.465450 3.652378 5.983234 2.453077 0.000000 6.721744 2.344036 1.401472 5.982516 4.649351 3.700310 1.421327 6.560824 7.063770 0.000000 8.291670 2.467179 3.723447 5.256636 4.366903 2.889455 1.399763 5.875414 6.492964 2.433885 0.000000 7.606047 3.640609 2.383901 7.239817 5.969849 4.875998 2.449828 7.787294 8.364191 1.392310 2.824125 0.000000 9.018700 3.710090 4.174985 6.653284 5.749835 4.288114 2.416450 7.221877 7.889081 2.779401 1.400724 2.424174 0.000000 8.721440 4.167363 3.666859 7.523191 6.428865 5.106222 2.807347 8.071811 8.722096 2.408183 2.435696 1.401252 1.395792 0.000000 4.472913 3.007258 1.387901 5.994359 4.576090 4.359201 3.145662 6.307757 6.911949 2.392975 4.461643 3.395101 5.056953 4.637060 0.000000 3.993089 3.208810 2.472780 5.869654 4.627512 4.339745 3.318782 5.872959 6.967845 2.860958 4.438584 3.740507 5.040091 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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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74380 1.22406 0.97417 1.01020 1.08449 0.92522 1.79054 1.79888 1.79978 0.22801 0.22775 0.22723 0.77165 0.87315 0.88945 0.69391 0.88492 0.87932 1.13227 0.85937 0.94165 0.90247 1.06403 1.10618 1.28359 0.24906 0.27206 0.43976 1.13223 0.85942 0.93852 0.90853 1.09952 1.19048 1.17833 0.24592 0.35153 0.37822 1.15951 0.83082 0.84056 0.75410 1.04663 1.03667 0.89143 0.26279 0.23791 0.04433 1.17435 0.81413 0.73175 0.66361 0.84888 0.84965 0.92884 0.08040 0.12576 0.17879 1.17446 0.81402 0.75538 0.61208 0.89061 0.73199 0.95310 0.08171 0.07481 0.20404 1.17436 0.81390 0.77563 0.26006 0.79769 0.92722 0.84809 -0.00027 -0.03752 0.17049 1.17430 0.81432 0.73615 0.68576 0.91648 0.94212 0.81871 0.19711 0.23487 0.11075 1.17430 0.81433 0.73613 0.68352 0.87701 0.91998 0.87975 0.16762 0.20522 0.17361 1.17433 0.81391 0.76486 0.33593 0.88112 0.85635 0.83523 -0.01849 0.04853 0.16398 1.17428 0.81411 0.74642 0.52037 0.91173 0.92540 0.82166 0.01059 0.17811 0.25571 1.17436 0.81405 0.75422 0.52836 0.90636 0.93434 0.79329 0.03888 0.17865 0.22353 1.17438 0.81410 0.75297 0.53334 0.91652 0.91739 0.78758 0.07534 0.04100 0.22213 1.17435 0.81416 0.75219 0.51455 0.93230 0.90208 0.79784 0.14445 -0.01405 0.21266 1.17444 0.81402 0.78081 0.27816 0.79740 0.82828 0.92070 -0.01623 0.10375 -0.06701 1.17429 0.81411 0.75167 0.49422 0.90064 0.84540 0.90686 0.14879 0.21490 0.06935 1.17432 0.81408 0.75119 0.53694 0.87415 0.82294 0.94385 0.09018 0.17803 0.19671 1.17435 0.81407 0.75179 0.51509 0.87076 0.81463 0.94403 0.03305 0.13615 0.15261 1.17436 0.81409 0.75387 0.49881 0.89572 0.82708 0.90672 0.14253 0.20524 -0.04091 1.17434 0.81403 0.75129 0.60838 0.82359 0.85583 0.92722 0.03769 0.17348 0.00559 0.51178 0.25808 0.50990 0.26168 0.51713 0.26262 0.51607 0.25621 0.51585 0.26077 0.51514 0.27754 0.51420 0.25576 0.51421 0.26140 0.51618 0.28069 0.51480 0.25343 0.51870 0.22299 0.51354 0.22469 0.51813 0.25361 0.51856 0.24787 0.51457 0.22219 0.51330 0.22206 0.51411 0.23414 0.51414 0.23169 0.3357 2.8605 0.5394 2.9302 -117.9504 -126.8872 -122.5269 -7.2480 6.3985 4.8037 4.5044 -4.4324 -0.0721 -7.2480 6.3985 4.8037 129.6209 114.6815 -58.5293 40.5806 61.2277 -20.6906 13.6720 28.4456 -43.6375 -9.0362 -4440.8713 -5269.7750 -762.7221 -321.1029 297.1132 -281.6819 248.7935 216.2182 169.2939 -1551.3452 -943.3203 -939.6996 132.4722 140.1437 -64.3703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.62969999999984 AuxInfo=1/0/N:8,9,13,14,11,12,18,19,16,17,5,6,20,15,7,10,1,4,2,3/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:38ClOONCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s2;s4;s4;s3s7;s7;s10;s11;s12s13;s3;s15;s15;s16;s17;s1s18s19;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.573072 0.000000 6.032948 2.772949 0.000000 7.795327 3.729970 6.335317 0.000000 6.817042 2.406081 4.882314 1.481456 0.000000 7.300795 1.475985 4.248031 2.475345 1.534960 0.000000 7.229123 1.395153 2.477137 4.919245 3.723683 2.463036 0.000000 7.643135 4.399986 6.976454 1.478118 2.469115 3.176733 5.478271 0.000000 8.274754 4.837787 7.234311 1.477164 2.470281 3.745082 6.110858 2.448040 0.000000 6.923028 2.393494 1.418769 6.118838 4.786922 3.749372 1.426747 6.685302 7.211092 0.000000 8.422762 2.494268 3.755033 5.307117 4.408900 2.907655 1.416284 5.748899 6.605490 2.448794 0.000000 7.888519 3.695416 2.421177 7.365438 6.100655 4.922271 2.460613 7.877810 8.509883 1.405500 2.828342 0.000000 9.228927 3.763680 4.231754 6.713838 5.814711 4.321363 2.453156 7.106822 8.011366 2.816817 1.414423 2.441627 0.000000 8.999016 4.235776 3.723038 7.627800 6.539958 5.158818 2.843879 8.067528 8.868410 2.444737 2.454603 1.414825 1.411502 0.000000 4.623210 3.016888 1.413325 6.143941 4.702184 4.382052 3.164264 6.599180 6.998581 2.456224 4.504768 3.511325 5.151839 4.759563 0.000000 4.115499 3.209468 2.492401 6.027485 4.724041 4.354012 3.337670 6.163315 7.034702 2.929452 4.480737 3.873895 5.142383 4.899722 1.413499 0.000000 4.111992 3.972212 2.389014 6.615099 5.184712 5.229169 4.381634 7.158388 7.212885 3.697371 5.775596 4.715130 6.471087 6.035206 1.413229 2.458587 0.000000 2.798752 4.260425 3.761738 6.386953 5.214251 5.177605 4.634785 6.321527 7.271056 4.337529 5.743580 5.261862 6.465032 6.266274 2.440634 1.412767 2.832831 0.000000 2.799273 4.862620 3.694176 6.947056 5.637722 5.934508 5.435868 7.298298 7.446490 4.889200 6.802756 5.908131 7.564913 7.188573 2.442226 2.838320 1.410258 2.460004 0.000000 1.828114 4.962481 4.205280 6.826011 5.635573 5.893484 5.518549 6.889676 7.463305 5.123805 6.768743 6.114074 7.542077 7.266605 2.795100 2.433077 2.429580 1.407457 1.409434 0.000000 7.065575 2.660646 4.797036 2.117880 1.104344 2.153731 3.979010 3.385487 2.525878 4.886499 4.792967 6.220308 6.153528 6.767286 4.737532 5.069330 5.011315 5.614205 5.564265 5.829110 0.000000 5.739648 2.567294 4.670091 2.175267 1.116520 2.173374 3.909740 2.648039 3.008710 4.771145 4.785304 6.129545 6.144603 6.721562 4.176392 4.042922 4.564253 4.302304 4.798952 4.661639 1.785045 0.000000 7.395162 2.122928 4.763206 2.729554 2.198159 1.108602 2.754295 2.901402 4.175225 4.085539 2.859303 5.121681 4.213711 5.180139 4.787184 4.435022 5.775272 5.177967 6.365824 6.086026 3.090964 2.583347 0.000000 8.347031 2.130848 4.734201 2.771051 2.181642 1.106914 2.770127 3.692202 3.893787 4.101152 2.874369 5.129676 4.221683 5.184984 5.133745 5.269802 5.968836 6.199788 6.805470 6.889303 2.460812 3.093731 1.803462 0.000000 7.600284 4.050916 6.628012 2.132669 2.697995 2.864581 4.928091 1.103978 3.407406 6.167359 5.042572 7.257427 6.334849 7.336033 6.300487 5.722291 7.051763 5.974968 7.261366 6.748636 3.759063 2.837192 2.231509 3.449756 0.000000 6.865518 4.752081 7.083497 2.174323 2.831360 3.774742 5.908636 1.119352 2.780443 6.971351 6.365138 8.217892 7.715527 8.551637 6.490342 5.972682 6.908635 5.885179 6.836856 6.331019 3.692647 2.570452 3.539802 4.481829 1.797118 0.000000 8.623637 5.386460 8.027713 2.121338 3.414338 4.060399 6.405516 1.104559 2.681440 7.672300 6.524421 8.821841 7.851311 8.907228 7.695165 7.250737 8.251695 7.391601 8.378916 7.956871 4.216866 3.714235 3.737429 4.373379 1.782151 1.800811 0.000000 9.175608 5.750077 8.253561 2.118824 3.415002 4.519378 6.954969 2.670439 1.105037 8.135202 7.291411 9.391482 8.679738 9.639699 8.037449 7.997463 8.297024 8.208042 8.503079 8.449153 3.570517 3.973563 4.789583 4.550731 3.669439 3.098645 2.426525 0.000000 7.619338 5.191331 7.354435 2.180462 2.833534 4.303348 6.545044 2.796123 1.119071 7.515137 7.209694 8.871976 8.622004 9.370046 6.926202 6.938143 6.965570 6.974421 7.005020 7.000243 2.846955 2.972115 4.726039 4.662354 3.817331 2.664165 3.130491 1.797170 0.000000 8.686746 4.836658 7.093736 2.123149 2.698522 3.868289 6.076889 3.401333 1.104053 7.118406 6.605780 8.400076 7.979074 8.786063 7.014235 7.263527 7.158097 7.629288 7.531460 7.746791 2.309268 3.409312 4.530092 3.801232 4.236474 3.804207 3.668719 1.786007 1.800423 0.000000 8.881130 2.775068 4.651548 4.741293 4.117962 2.590493 2.182290 5.124726 6.075991 3.445827 1.093889 3.922131 2.174166 3.440758 5.269970 5.144044 6.487295 6.285843 7.426276 7.319505 4.612741 4.653246 2.357423 2.367159 4.394351 5.876656 5.776282 6.635795 6.789295 6.133189 0.000000 7.922223 4.544245 2.607397 8.266589 6.935714 5.868810 3.438979 8.792577 9.351632 2.151232 3.922306 1.094385 3.445135 2.195856 3.650223 4.142731 4.680996 5.449797 5.868351 6.171797 6.981016 6.872786 6.113872 6.117726 8.204294 9.053563 9.771834 10.278651 9.638236 9.211863 5.016119 0.000000 10.193781 4.658161 5.326709 7.228217 6.501433 4.970341 3.440159 7.547494 8.550299 3.912116 2.171445 3.436986 1.095314 2.178187 6.228520 6.137108 7.557678 7.416279 8.628773 8.547453 6.893995 6.914449 4.733159 4.737761 6.719508 8.244688 8.179720 9.114489 9.245045 8.538781 2.490740 4.358727 0.000000 9.817226 5.329761 4.596603 8.693790 7.629384 6.231864 3.938280 9.106322 9.942532 3.434665 3.447984 2.178422 2.181737 1.094420 5.641379 5.769540 6.881043 7.102803 8.031052 8.107571 7.850063 7.810489 6.210696 6.211522 8.338620 9.601358 9.921113 10.695024 10.459989 9.848021 4.345558 2.534602 2.517536 0.000000 4.975548 3.079817 2.764097 6.009093 4.798539 4.127501 2.891167 6.039804 7.181831 2.640538 3.780836 3.408671 4.345135 4.198442 2.183469 1.094032 3.450549 2.176804 3.932338 3.426621 5.294034 4.257026 3.997405 4.997307 5.423567 5.982258 7.083228 8.071396 7.222778 7.457746 4.442216 3.843469 5.271287 5.052766 0.000000 4.984708 4.358575 2.572762 7.005248 5.562696 5.627371 4.733059 7.731370 7.477281 3.973640 6.124996 4.917764 6.773016 6.270209 2.167804 3.440479 1.093548 3.926160 2.185573 3.430932 5.180109 5.094521 6.322850 6.214147 7.699722 7.550819 8.800307 8.579130 7.262072 7.262716 6.861269 4.793794 7.864571 7.078428 4.342078 0.000000 2.927274 4.841566 4.663951 6.635755 5.628337 5.566919 5.171884 6.323626 7.587561 5.016863 6.104095 5.845751 6.796372 6.691118 3.435776 2.179867 3.926641 1.093848 3.448367 2.176674 6.193556 4.686470 5.355477 6.628157 5.888448 5.825742 7.337312 8.437735 7.283181 8.079502 6.553280 6.088788 7.656994 7.487510 2.511699 5.020000 0.000000 2.928114 5.755814 4.567325 7.562145 6.305858 6.769351 6.402470 7.965718 7.879168 5.844669 7.792834 6.850767 8.570436 8.167121 3.437526 3.931887 2.179495 3.448157 1.093599 2.178751 6.110438 5.469916 7.272142 7.603882 8.045117 7.435852 9.016620 8.935793 7.331409 7.912300 8.399858 6.742053 9.643620 8.994159 5.025901 2.529729 4.347261 0.000000 0.2694334 0.2130513 0.1326364 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= 229 230 230 230 231 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 11140 LenP2D= 34930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.54D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 229 230 230 231 231 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1284.21109189175 -1284.30302838071 -0.091936488962 -1284.48645604300 -0.183427662286 -1284.49032659576 -0.003870552756 -1284.52645953733 -0.036132941578 -1284.52821706595 -0.001757528617 -1284.52833521346 -0.000118147509 -1284.52836176013 -0.000026546669 -1284.52836570789 -0.000003947763 -1284.52834430332 0.000021404569 -1284.52834854567 -0.000004242352 -1284.52834810221 0.000000443468 -1284.52834866129 -0.000000559086 -1284.52834866819 -0.000000006894 -1284.52834866856 -0.000000000370 -1284.52834866862 -0.000000000065 -1284.52834866866 -0.000000000037 -1284.52834867 17 1.279953426783e+03 -6.226666691253e+03 2.055823764551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. 1.32056720e-01 1.12541800e+00 2.12206290e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 8 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 1 -0.037828056 -0.021119887 0.020454027 -0.006806919 -0.000318394 -0.003191562 0.006004766 0.005162380 -0.004222051 -0.018311118 -0.010238356 -0.006482903 0.005725124 0.013190696 0.002989286 -0.008087265 -0.014323267 -0.008053227 0.004147162 -0.013561964 -0.002749886 0.011745703 0.011449725 -0.000085197 0.010871931 0.010749705 0.004301356 0.008851773 0.000857558 -0.002649065 -0.000849866 0.005388147 0.002160655 0.002664242 -0.002500989 -0.000795225 0.007863301 0.007875077 0.004403947 0.011468323 -0.004501017 0.002053033 -0.006112523 -0.005079374 -0.012042744 0.005497062 0.003701077 -0.000186093 0.001855403 0.001249322 0.001934865 -0.000395111 0.000631846 0.005956869 -0.005363802 -0.004099317 -0.004340319 0.018460345 0.010264683 -0.010303407 0.000958821 0.004009485 0.004076892 -0.000039851 0.001884645 0.002939140 -0.002264514 0.004056652 0.003216862 -0.001651565 0.005166873 0.000194396 0.001354590 -0.001483197 0.001295492 -0.006749275 -0.006958696 -0.003280391 -0.001036801 0.001444236 0.000805595 -0.001492978 0.001265902 0.001047165 -0.006673979 -0.007780938 -0.000653438 0.000498140 -0.000634010 -0.001615544 -0.001929329 0.004805568 0.001178559 -0.000677893 -0.002353655 -0.001575937 0.002383124 0.002178443 0.001145122 0.004498701 -0.000984209 0.000871660 0.002992624 0.001701883 0.002095047 0.001390995 0.000448433 -0.002685976 -0.000899572 -0.000202032 0.002376715 -0.002061712 -0.001343033 -0.000583719 0.037828056 0.007247054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1284.54167934193 -1284.54169790751 -0.000018565574 -1284.54169780223 0.000000105283 -1284.54169803519 -0.000000232963 -1284.54169804516 -0.000000009967 -1284.54169805137 -0.000000006210 -1284.54169805155 -0.000000000182 -1284.54169805156 -0.000000000015 -1284.54169805156 0.000000000004 -1284.54169805 9 1.279125311460e+03 -6.180341614546e+03 2.033104520437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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 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 -100.696679 -18.803254 -18.799252 -13.997379 -9.975535 -9.972963 -9.969363 -9.960473 -9.957169 -9.926148 -9.920823 -9.920087 -9.916176 -9.915985 -9.915620 -9.915318 -9.915014 -9.914690 -9.913572 -9.910778 -9.175702 -7.001427 -6.987688 -6.987497 -0.990429 -0.971548 -0.841848 -0.805523 -0.784436 -0.755893 -0.708185 -0.695758 -0.689076 -0.669568 -0.651543 -0.641512 -0.602514 -0.578909 -0.560784 -0.552025 -0.531464 -0.523683 -0.502374 -0.479437 -0.446901 -0.444181 -0.438700 -0.430709 -0.424187 -0.412923 -0.406837 -0.405453 -0.400522 -0.395927 -0.389461 -0.366678 -0.361158 -0.355390 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0.634613 0.642715 0.651425 0.663151 0.691137 0.702562 0.707007 0.719108 0.743205 0.762183 0.788600 0.809067 0.836732 0.849719 0.878160 0.882751 0.902048 0.911084 0.918230 0.924766 0.931310 0.935624 0.950170 0.959615 0.975433 0.987469 0.994058 1.013443 1.026789 1.039799 1.054310 1.070803 1.076252 1.089141 1.105186 1.115597 1.130014 1.143660 1.154863 1.170571 1.190727 1.207154 1.221789 1.232130 1.239943 1.282913 1.299924 1.372829 1.380640 1.447717 1.468180 1.491317 1.800722 1.821920 5.880925 5.911434 5.915979 8.806957 22.251933 22.297770 22.495000 22.499747 22.525482 22.545157 22.565980 22.574942 22.586408 22.613997 22.638027 22.641093 22.657706 22.686656 22.762560 22.766892 31.509608 41.564943 41.581379 217.707798 137.016916 29.115538 29.115786 22.050535 15.955576 15.957247 15.955536 15.956771 15.958218 15.957474 15.955145 15.955293 15.957807 15.954673 15.954650 15.955815 15.957991 15.954597 15.954542 15.956084 21.398074 20.479131 20.497568 20.497426 2.481328 2.604432 1.755213 1.854827 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PT3923.400S 2017-11-17T03:18:32.000+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 Cl O O 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 H -0.026530 -0.250427 -0.282694 -0.104741 -0.396148 -0.292200 0.270369 -0.630578 -0.631473 0.144246 -0.358366 -0.346027 -0.234739 -0.230539 0.385700 -0.320229 -0.382394 -0.206522 -0.177507 -0.171450 0.230144 0.228419 0.220242 0.227712 0.223379 0.207316 0.230041 0.224391 0.203128 0.231771 0.258304 0.261771 0.228263 0.233567 0.263241 0.264641 0.251750 0.254168 0.00000 -9.97296 -9.96936 -9.96047 -9.95717 -9.92615 -9.92082 -9.92009 -9.91618 -9.91599 -9.91562 -9.91532 -9.91501 -9.91469 -9.91357 -9.91078 -9.17570 -7.00143 -6.98769 -6.98750 -0.99043 -0.97155 -0.84185 -0.80552 -0.78444 -0.75589 -0.70818 -0.69576 -0.68908 -0.66957 -0.65154 -0.64151 -0.60251 -0.57891 -0.56078 -0.55202 -0.53146 -0.52368 -0.50237 -0.47944 -0.44690 -0.44418 -0.43870 -0.43071 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 36 H 1S 2S 37 H 1S 2S 38 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22403 0.97448 1.01056 1.08604 0.92884 1.78903 1.79890 1.79970 0.22856 0.22809 0.22762 0.74667 0.86922 0.88368 0.71349 0.91109 0.90834 1.13231 0.85936 0.94251 0.91205 1.04798 1.10274 1.28330 0.25687 0.28124 0.44327 1.13226 0.85942 0.93836 0.91301 1.08556 1.18142 1.18378 0.25720 0.35778 0.39128 1.15937 0.83100 0.83026 0.71969 1.05526 1.06086 0.89813 0.25401 0.25072 0.03744 1.17433 0.81415 0.73131 0.64869 0.85550 0.83889 0.94039 0.07896 0.10874 0.19094 1.17444 0.81407 0.75041 0.61625 0.89197 0.73588 0.94866 0.08961 0.07598 0.18905 1.17441 0.81393 0.77344 0.29425 0.77971 0.92079 0.84659 0.00180 -0.04411 0.17131 1.17430 0.81434 0.73454 0.68840 0.92974 0.94277 0.80102 0.20743 0.23003 0.09125 1.17431 0.81436 0.73498 0.68409 0.85256 0.92850 0.89042 0.14695 0.21117 0.17773 1.17437 0.81395 0.76415 0.35244 0.88268 0.83910 0.83037 -0.02891 0.04922 0.16694 1.17432 0.81413 0.74673 0.53290 0.90626 0.91522 0.81635 0.00782 0.17424 0.25183 1.17438 0.81407 0.75379 0.54071 0.89806 0.92700 0.79442 0.04266 0.16964 0.22233 1.17441 0.81412 0.75287 0.54503 0.90904 0.90827 0.78747 0.06914 0.05632 0.22247 1.17439 0.81419 0.75241 0.52629 0.92868 0.89025 0.79471 0.14288 -0.00360 0.20936 1.17448 0.81404 0.77937 0.29507 0.78397 0.82242 0.91856 -0.02204 0.11102 -0.06599 1.17433 0.81413 0.75205 0.51022 0.89472 0.83420 0.90333 0.14829 0.21919 0.06859 1.17434 0.81411 0.75060 0.54653 0.86906 0.81804 0.94085 0.08376 0.18400 0.19120 1.17439 0.81410 0.75303 0.52607 0.86526 0.80593 0.94313 0.02806 0.14529 0.15007 1.17439 0.81412 0.75453 0.51359 0.89146 0.81986 0.90343 0.13456 0.20843 -0.03243 1.17448 0.81403 0.74777 0.64554 0.78654 0.83768 0.91399 0.03854 0.17769 -0.01781 0.51423 0.25849 0.50934 0.27868 0.51593 0.27628 0.51290 0.25902 0.51549 0.26724 0.50824 0.29469 0.51301 0.25976 0.51300 0.26463 0.50927 0.29695 0.51381 0.25683 0.51563 0.23001 0.51124 0.23108 0.51553 0.25703 0.51510 0.25307 0.51189 0.23005 0.51081 0.22965 0.51179 0.23637 0.51172 0.23340 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 Cl O O 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 H -0.072172 -0.261631 -0.300061 -0.096738 -0.381898 -0.286325 0.267879 -0.613831 -0.615077 0.155691 -0.339797 -0.337058 -0.239141 -0.229544 0.389092 -0.319054 -0.372491 -0.205329 -0.181938 -0.118449 0.227283 0.211985 0.207788 0.228077 0.217276 0.197070 0.227230 0.222370 0.193778 0.229364 0.254367 0.257676 0.227442 0.231835 0.258061 0.259533 0.251848 0.254885 0.00000 2.98435426e-01 1.24573524e+00 2.88379142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7585 3.1663 0.7330 3.3374 -119.1214 -127.5377 -122.3949 -8.4662 6.9014 6.7842 3.8966 -4.5197 0.6231 -8.4662 6.9014 6.7842 148.1863 136.0708 -55.4439 43.2525 69.7657 -20.6765 14.6744 30.6705 -35.6580 -10.4852 -4626.9810 -5504.5658 -749.8138 -365.9310 278.8503 -348.8578 250.1204 189.6554 122.1064 -1637.2997 -973.0183 -965.7029 122.2983 134.7297 -69.7559 0 -1284.5416981 3.109E-9 1.9E-5 2.897019,-3.3602854,0.4632664,-6.2944416,5.1310432,5.0439022 C01 [X(C16H18Cl1N1O2)] 0.2984354 1.2457352 0.2883791 @ -0.000025793 -0.000017879 0.000010518 -0.000020381 -0.000014408 -0.000032623 -0.000001270 -0.000030830 -0.000009363 0.000001222 0.000045258 0.000023372 0.000050919 -0.000096605 -0.000014950 -0.000045082 0.000016214 0.000013764 0.000037011 -0.000016216 0.000015194 -0.000015292 -0.000008420 -0.000011978 -0.000009563 0.000006534 0.000005895 -0.000000869 0.000031657 0.000032064 0.000010831 0.000009854 0.000000715 0.000015142 0.000006250 0.000013312 -0.000015103 0.000000026 0.000003703 -0.000000877 0.000002524 0.000001043 -0.000001236 0.000013498 -0.000024466 -0.000002174 -0.000004731 0.000004543 0.000033156 0.000022819 0.000009761 -0.000012752 -0.000004496 0.000018569 -0.000029405 -0.000023007 0.000014564 0.000068974 0.000030856 -0.000044484 -0.000013046 0.000000145 0.000004715 0.000006922 0.000017163 -0.000011031 -0.000012707 0.000010330 -0.000001955 -0.000002061 0.000003701 0.000000567 -0.000001255 -0.000009999 -0.000009046 0.000001026 0.000003155 -0.000005531 -0.000009102 0.000003566 -0.000009564 -0.000010197 0.000000726 -0.000005142 -0.000003178 -0.000001638 -0.000012093 -0.000004036 -0.000005782 -0.000000235 0.000004686 -0.000004054 0.000006093 0.000001091 0.000003282 0.000005443 -0.000005383 0.000005842 0.000008174 -0.000003242 0.000006330 0.000006414 -0.000000566 0.000001576 0.000004159 -0.000002262 -0.000004110 -0.000001277 0.000002918 -0.000000044 -0.000004643 0.000012935 0.000000910 -0.000004202 273.62969999999984 AuxInfo=1/0/N:8,9,13,14,11,12,18,19,16,17,5,6,20,15,7,10,1,4,2,3/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:38ClOONCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s2;s4;s4;s3s7;s7;s10;s11;s12s13;s3;s15;s15;s16;s17;s1s18s19;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000213425 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H18ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.62969999999984 0 1 AuxInfo=1/0/N:8,9,13,14,11,12,18,19,16,17,5,6,20,15,7,10,1,4,2,3/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:38ClOONCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s2;s4;s4;s3s7;s7;s10;s11;s12s13;s3;s15;s15;s16;s17;s1s18s19;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21544.inp" -scrdir="/scratch/" chk=000213425-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 000213425 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 35 16 16 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 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 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 (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| 0.000160 0.000043 0.060692 0.016072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.103998e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1583.5700598096 244 564 244 77 77 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 38 38 38 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 0 273.62969999999984 AuxInfo=1/0/N:8,9,13,14,11,12,18,19,16,17,5,6,20,15,7,10,1,4,2,3/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:38ClOONCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s2;s4;s4;s3s7;s7;s10;s11;s12s13;s3;s15;s15;s16;s17;s1s18s19;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.573072 0.000000 6.032949 2.772949 0.000000 7.795328 3.729970 6.335317 0.000000 6.817041 2.406081 4.882314 1.481457 0.000000 7.300795 1.475985 4.248030 2.475346 1.534961 0.000000 7.229123 1.395153 2.477137 4.919246 3.723683 2.463036 0.000000 7.643135 4.399986 6.976454 1.478119 2.469115 3.176733 5.478271 0.000000 8.274754 4.837787 7.234310 1.477164 2.470281 3.745082 6.110858 2.448041 0.000000 6.923029 2.393494 1.418768 6.118838 4.786922 3.749371 1.426747 6.685302 7.211092 0.000000 8.422763 2.494268 3.755032 5.307117 4.408900 2.907654 1.416284 5.748898 6.605489 2.448794 0.000000 7.888520 3.695417 2.421176 7.365439 6.100656 4.922271 2.460613 7.877810 8.509882 1.405501 2.828342 0.000000 9.228928 3.763680 4.231753 6.713839 5.814712 4.321364 2.453156 7.106822 8.011366 2.816817 1.414424 2.441627 0.000000 8.999016 4.235776 3.723038 7.627801 6.539958 5.158818 2.843880 8.067528 8.868410 2.444737 2.454603 1.414824 1.411502 0.000000 4.623210 3.016889 1.413326 6.143942 4.702184 4.382052 3.164264 6.599180 6.998581 2.456224 4.504768 3.511326 5.151839 4.759564 0.000000 4.115499 3.209468 2.492401 6.027485 4.724040 4.354012 3.337669 6.163314 7.034701 2.929453 4.480737 3.873895 5.142383 4.899722 1.413499 0.000000 4.111992 3.972212 2.389015 6.615099 5.184711 5.229169 4.381634 7.158388 7.212884 3.697371 5.775596 4.715131 6.471087 6.035206 1.413229 2.458587 0.000000 2.798752 4.260425 3.761738 6.386953 5.214251 5.177604 4.634784 6.321527 7.271055 4.337529 5.743580 5.261862 6.465033 6.266275 2.440633 1.412767 2.832831 0.000000 2.799273 4.862621 3.694177 6.947057 5.637722 5.934508 5.435868 7.298299 7.446490 4.889201 6.802757 5.908132 7.564914 7.188574 2.442226 2.838321 1.410259 2.460004 0.000000 1.828115 4.962481 4.205280 6.826012 5.635572 5.893484 5.518549 6.889676 7.463304 5.123806 6.768743 6.114075 7.542077 7.266605 2.795100 2.433077 2.429581 1.407457 1.409434 0.000000 7.065575 2.660646 4.797036 2.117880 1.104344 2.153731 3.979010 3.385487 2.525878 4.886499 4.792967 6.220308 6.153529 6.767286 4.737532 5.069330 5.011315 5.614204 5.564265 5.829110 0.000000 5.739649 2.567294 4.670091 2.175268 1.116519 2.173374 3.909740 2.648039 3.008709 4.771145 4.785304 6.129545 6.144603 6.721562 4.176392 4.042922 4.564253 4.302304 4.798953 4.661639 1.785045 0.000000 7.395162 2.122927 4.763205 2.729554 2.198159 1.108601 2.754294 2.901403 4.175225 4.085538 2.859302 5.121680 4.213711 5.180139 4.787183 4.435022 5.775272 5.177966 6.365824 6.086026 3.090964 2.583347 0.000000 8.347031 2.130848 4.734201 2.771051 2.181643 1.106915 2.770128 3.692202 3.893787 4.101153 2.874368 5.129677 4.221684 5.184984 5.133746 5.269802 5.968837 6.199788 6.805471 6.889304 2.460812 3.093731 1.803462 0.000000 7.600284 4.050915 6.628011 2.132669 2.697994 2.864581 4.928091 1.103978 3.407406 6.167359 5.042572 7.257428 6.334850 7.336034 6.300487 5.722291 7.051763 5.974968 7.261366 6.748636 3.759063 2.837192 2.231509 3.449756 0.000000 6.865518 4.752081 7.083497 2.174323 2.831360 3.774742 5.908636 1.119352 2.780443 6.971351 6.365137 8.217892 7.715527 8.551638 6.490342 5.972682 6.908635 5.885179 6.836856 6.331018 3.692647 2.570452 3.539802 4.481829 1.797118 0.000000 8.623637 5.386460 8.027713 2.121338 3.414338 4.060399 6.405516 1.104559 2.681440 7.672300 6.524421 8.821841 7.851312 8.907228 7.695166 7.250737 8.251695 7.391601 8.378916 7.956872 4.216866 3.714235 3.737430 4.373379 1.782152 1.800812 0.000000 9.175608 5.750077 8.253561 2.118824 3.415002 4.519378 6.954970 2.670440 1.105038 8.135202 7.291411 9.391482 8.679739 9.639700 8.037450 7.997463 8.297025 8.208042 8.503079 8.449154 3.570517 3.973563 4.789584 4.550731 3.669439 3.098645 2.426525 0.000000 7.619338 5.191331 7.354435 2.180462 2.833533 4.303348 6.545044 2.796123 1.119071 7.515137 7.209693 8.871976 8.622004 9.370046 6.926202 6.938143 6.965570 6.974420 7.005020 7.000243 2.846955 2.972114 4.726039 4.662354 3.817331 2.664165 3.130491 1.797170 0.000000 8.686746 4.836658 7.093735 2.123149 2.698522 3.868289 6.076889 3.401333 1.104053 7.118406 6.605780 8.400076 7.979074 8.786063 7.014235 7.263526 7.158097 7.629287 7.531460 7.746791 2.309268 3.409311 4.530092 3.801232 4.236474 3.804207 3.668719 1.786008 1.800423 0.000000 8.881130 2.775068 4.651547 4.741293 4.117962 2.590493 2.182290 5.124725 6.075990 3.445826 1.093889 3.922130 2.174167 3.440758 5.269970 5.144043 6.487295 6.285843 7.426276 7.319505 4.612740 4.653245 2.357422 2.367158 4.394350 5.876656 5.776281 6.635795 6.789294 6.133188 0.000000 7.922223 4.544245 2.607396 8.266589 6.935714 5.868809 3.438979 8.792576 9.351631 2.151231 3.922306 1.094385 3.445135 2.195856 3.650223 4.142731 4.680995 5.449797 5.868352 6.171797 6.981016 6.872785 6.113870 6.117726 8.204293 9.053562 9.771833 10.278651 9.638235 9.211862 5.016118 0.000000 10.193781 4.658161 5.326708 7.228217 6.501434 4.970341 3.440160 7.547494 8.550299 3.912116 2.171445 3.436985 1.095314 2.178186 6.228520 6.137108 7.557678 7.416280 8.628774 8.547453 6.893995 6.914450 4.733159 4.737761 6.719508 8.244688 8.179720 9.114490 9.245045 8.538781 2.490740 4.358726 0.000000 9.817226 5.329761 4.596603 8.693790 7.629384 6.231864 3.938280 9.106322 9.942532 3.434664 3.447984 2.178421 2.181737 1.094420 5.641379 5.769540 6.881043 7.102803 8.031053 8.107571 7.850063 7.810489 6.210696 6.211523 8.338621 9.601358 9.921113 10.695024 10.459989 9.848021 4.345558 2.534602 2.517536 0.000000 4.975548 3.079818 2.764098 6.009094 4.798539 4.127500 2.891167 6.039804 7.181831 2.640538 3.780836 3.408672 4.345135 4.198442 2.183469 1.094032 3.450549 2.176804 3.932338 3.426621 5.294034 4.257026 3.997405 4.997308 5.423567 5.982258 7.083229 8.071396 7.222778 7.457746 4.442216 3.843469 5.271287 5.052766 0.000000 4.984708 4.358575 2.572763 7.005248 5.562696 5.627371 4.733059 7.731370 7.477280 3.973640 6.124996 4.917765 6.773017 6.270210 2.167804 3.440480 1.093548 3.926160 2.185573 3.430932 5.180109 5.094521 6.322850 6.214147 7.699722 7.550819 8.800308 8.579131 7.262072 7.262715 6.861269 4.793793 7.864571 7.078428 4.342079 0.000000 2.927274 4.841565 4.663951 6.635754 5.628336 5.566918 5.171883 6.323625 7.587560 5.016862 6.104094 5.845751 6.796372 6.691118 3.435775 2.179867 3.926641 1.093848 3.448366 2.176674 6.193555 4.686470 5.355477 6.628157 5.888447 5.825742 7.337313 8.437735 7.283181 8.079501 6.553279 6.088787 7.656994 7.487509 2.511699 5.020000 0.000000 2.928114 5.755815 4.567325 7.562145 6.305857 6.769350 6.402469 7.965718 7.879168 5.844669 7.792834 6.850767 8.570437 8.167121 3.437526 3.931887 2.179495 3.448156 1.093599 2.178751 6.110438 5.469916 7.272141 7.603883 8.045117 7.435852 9.016620 8.935794 7.331409 7.912300 8.399857 6.742053 9.643620 8.994159 5.025901 2.529729 4.347261 0.000000 C16H18ClNO2 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 0 273.62969999999984 AuxInfo=1/0/N:8,9,13,14,11,12,18,19,16,17,5,6,20,15,7,10,1,4,2,3/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:38ClOONCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s2;s4;s4;s3s7;s7;s10;s11;s12s13;s3;s15;s15;s16;s17;s1s18s19;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2694334 0.2130513 0.1326364 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= 12880 NPrTT= 64734 LenC2= 11140 LenP2D= 34930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.54D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 230 230 231 231 231 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1284.24258225683 -1284.32040341892 -0.077821162090 -1284.49542087775 -0.175017458830 -1284.50167388599 -0.006253008240 -1284.53955170430 -0.037877818310 -1284.54145737539 -0.001905671093 -1284.54160437461 -0.000146999219 -1284.54163803338 -0.000033658771 -1284.54164249968 -0.000004466300 -1284.54162415669 0.000018342990 -1284.54162778558 -0.000003628893 -1284.54162724803 0.000000537552 -1284.54162792232 -0.000000674283 -1284.54162792944 -0.000000007125 -1284.54162792984 -0.000000000395 -1284.54162792995 -0.000000000118 -1284.54162792995 0.000000000000 -1284.54162793 17 1.279125735740e+03 -6.180342337764e+03 2.033104914284e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200566 IEndB= 200566 NGot= 402653184 MDV= 402529039 LenX= 402529039 LenY= 402469062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 3.76D+02 7.70D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 8.31D+01 1.68D+00. 114 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 4.77D-01 1.22D-01. 114 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 4.06D-04 3.08D-03. 75 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.04D-07 3.21D-05. 8 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 6.92D-12 3.06D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.01D-15 8.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 542 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.556 42.424 212.119 16.512 -0.978 151.096 387.066 82.037 348.610 44.484 -10.204 298.336 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4098.800S 2017-11-17T03:35:52.000+01:00 -100.69667 -18.80326 -18.79926 -13.99739 -9.97555 -9.97292 -9.96937 -9.96045 -9.95717 -9.92615 -9.92079 -9.92006 -9.91618 -9.91600 -9.91558 -9.91533 -9.91502 -9.91469 -9.91353 -9.91078 -9.17570 -7.00142 -6.98768 -6.98749 -0.99043 -0.97155 -0.84185 -0.80550 -0.78444 -0.75588 -0.70819 -0.69575 -0.68906 -0.66957 -0.65154 -0.64152 -0.60252 -0.57890 -0.56077 -0.55203 -0.53146 -0.52368 -0.50237 -0.47944 -0.44690 -0.44418 -0.43870 -0.43070 -0.42418 -0.41293 -0.40684 -0.40545 -0.40053 -0.39593 -0.38945 -0.36667 -0.36114 -0.35539 -0.34982 -0.34626 -0.33906 -0.33496 -0.33267 -0.32862 -0.32479 -0.31552 -0.30966 -0.30455 -0.28576 -0.28292 -0.26370 -0.26342 -0.23690 -0.22961 -0.20313 -0.19250 -0.16750 -0.04862 -0.04634 -0.03513 -0.03082 -0.00954 0.02984 0.06127 0.07721 0.08448 0.09236 0.09594 0.10211 0.10421 0.10938 0.12158 0.12680 0.12907 0.13390 0.13583 0.14037 0.14555 0.14940 0.15597 0.15701 0.15994 0.17186 0.17400 0.18018 0.19011 0.19481 0.20697 0.20804 0.21089 0.21694 0.22420 0.23225 0.23561 0.24599 0.24800 0.25917 0.26607 0.26988 0.28008 0.29096 0.29174 0.29843 0.30190 0.30923 0.32237 0.33085 0.33210 0.33480 0.34350 0.34498 0.35292 0.35729 0.36057 0.36257 0.36801 0.37133 0.37635 0.38088 0.38628 0.38907 0.39685 0.39856 0.40428 0.40590 0.41402 0.42430 0.42575 0.43177 0.44623 0.44842 0.45463 0.46705 0.47180 0.47668 0.48685 0.50078 0.51678 0.53413 0.54253 0.58752 0.59530 0.60328 0.60782 0.61391 0.62786 0.63461 0.64272 0.65142 0.66315 0.69114 0.70253 0.70700 0.71910 0.74321 0.76220 0.78861 0.80908 0.83674 0.84972 0.87815 0.88276 0.90206 0.91110 0.91823 0.92477 0.93132 0.93562 0.95020 0.95963 0.97544 0.98748 0.99406 1.01346 1.02680 1.03982 1.05433 1.07083 1.07626 1.08914 1.10520 1.11560 1.13003 1.14365 1.15486 1.17064 1.19072 1.20720 1.22179 1.23213 1.23994 1.28294 1.29993 1.37283 1.38063 1.44769 1.46814 1.49129 1.80073 1.82187 5.88094 5.91147 5.91597 8.80695 22.25195 22.29777 22.49500 22.49978 22.52548 22.54515 22.56601 22.57494 22.58640 22.61403 22.63802 22.64109 22.65770 22.68668 22.76258 22.76689 31.50960 41.56493 41.58138 217.70780 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 Cl O O 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 H -0.072201 -0.261568 -0.300142 -0.096701 -0.381786 -0.286352 0.267787 -0.613874 -0.615109 0.155780 -0.339684 -0.337073 -0.239126 -0.229600 0.389441 -0.319253 -0.372563 -0.205344 -0.181998 -0.118441 0.227259 0.211938 0.207785 0.228058 0.217287 0.197061 0.227226 0.222369 0.193788 0.229384 0.254317 0.257662 0.227433 0.231849 0.258168 0.259500 0.251848 0.254874 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 Cl O O N C C C C C C C C C C C C C C C C -0.072201 -0.261568 -0.300142 -0.096701 0.057411 0.149491 0.267787 0.027699 0.030432 0.155780 -0.085367 -0.079411 -0.011694 0.002249 0.389441 -0.061085 -0.113062 0.046504 0.072876 -0.118441 0.00000 -1.20115777e+00 3.82720406e-01 -3.68307365e-01 2.28556032e+02 4.24238132e+01 2.12118897e+02 1.65121857e+01 -9.77774864e-01 1.51096256e+02 -7.5548 -4.6885 0.0015 0.0018 0.0020 2.0179 11.7596 27.4517 29.3389 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2422 27.3861 29.3017 40.9140 59.3694 67.5408 91.7298 109.7821 133.3444 165.6850 194.8870 200.4265 213.5393 223.5305 250.7462 280.3829 295.7712 315.8957 331.8692 366.5323 400.7482 413.7399 416.3135 441.6659 456.7298 489.2774 513.5132 544.8784 569.6615 600.2734 621.0501 632.3852 690.4274 719.9122 742.2700 756.2941 779.8855 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