Gaussian 09 GINC-KIMIK2021 CBGUSER 000087706 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 273.0505999999998 0 1 AuxInfo=1/0/N:15,18,12,16,13,14,7,8,10,9,11,6,17,1,2,5,4,3/E:(5,6)(7,8)(14,15)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:35ClClOO1NC3CCC3C3C3C3CCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s10;s9;s1s7;s2s8;s9;s11s12;s3s4s11;s3;s7;s7;s8;s8;s10;s12;s13;s13;s14;s14;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28164.inp" -scrdir="/scratch/" chk=000087706.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087706 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 35 16 16 14 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 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 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 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 18 18 18 13 14 17 18 17 6 7 8 9 10 13 19 20 14 21 22 12 15 11 23 16 17 16 24 25 26 27 28 29 30 31 32 33 34 35 1.7813 1.7814 1.3683 1.4317 1.2381 1.4124 1.4484 1.4483 1.3948 1.3948 1.5206 1.0973 1.0972 1.5207 1.0971 1.0978 1.395 1.4942 1.3949 1.0875 1.3949 1.4543 1.3948 1.0867 1.0922 1.0931 1.0936 1.0923 1.0957 1.0945 1.0945 1.087 1.0939 1.0931 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 6 7 5 5 9 5 5 5 13 13 19 5 5 5 14 14 21 6 6 12 6 6 11 10 10 16 9 9 16 1 1 1 7 7 25 2 2 2 8 8 27 9 9 9 29 29 30 11 11 12 3 3 4 3 3 3 33 33 34 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 7 8 8 9 10 10 13 19 20 19 20 20 14 21 22 21 22 22 12 15 15 11 23 23 16 17 17 16 24 24 7 25 26 25 26 26 8 27 28 27 28 28 29 30 31 30 31 31 12 32 32 4 11 11 33 34 35 34 35 35 116.8626 120.3521 120.3527 119.2921 120.7617 119.2383 119.9999 111.0264 110.0789 110.4195 109.854 109.47 105.8621 111.017 110.1823 110.2712 109.787 109.7052 105.7447 120.0052 121.1422 118.8525 120.0006 119.3462 120.6467 119.9991 120.031 119.9699 119.9922 120.976 119.0317 111.4244 107.0848 106.4414 111.9354 111.6842 107.984 111.4246 107.0731 106.7133 111.6432 111.608 108.1239 111.6968 110.7967 110.7053 106.9888 107.1163 109.3902 120.0028 120.9348 119.0621 123.9793 111.5691 124.4515 110.1434 108.1453 110.1606 108.8107 110.6978 108.8217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 17 17 17 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 10 10 5 5 9 9 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 15 15 6 6 6 12 12 12 6 6 23 23 10 10 17 17 10 10 16 16 9 9 24 24 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 17 17 18 18 18 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 16 16 16 16 4 11 33 34 35 9 10 9 10 13 19 20 13 19 20 14 21 22 14 21 22 12 15 12 15 11 23 11 23 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 16 24 16 24 29 30 31 29 30 31 16 17 16 17 12 32 12 32 3 4 3 4 11 32 11 32 0.005 -179.9418 -61.2302 179.9775 61.1619 -89.9956 89.9998 89.3536 -90.651 -80.2247 41.6392 158.1652 100.4192 -137.7169 -21.1909 89.7817 -148.375 -32.0188 -90.8623 30.981 147.3373 -179.9982 0.0425 0.0064 -179.9529 -179.9906 0.9282 0.0048 -179.0764 179.6372 -60.4789 60.7412 57.6422 177.5261 -61.2538 -58.1988 61.6851 -177.0949 179.6342 -60.6956 60.4446 57.5605 177.2306 -61.6292 -58.2354 61.4347 -177.4251 -0.012 -179.9357 179.9482 0.0245 -178.4527 -59.2766 62.2715 1.5876 120.7636 -117.6883 -0.0104 -179.9798 179.0587 -0.9107 0.0048 179.8204 179.9742 -0.2102 -30.0833 149.9702 149.9473 -29.9992 0.0064 -179.8126 179.9316 0.1126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 55705 LenC2= 9947 LenP2D= 31408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.64D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00376 0.00439 0.00480 0.00517 0.00615 0.00863 0.01176 0.01272 0.01812 0.01919 0.02091 0.02129 0.02149 0.02161 0.02191 0.02320 0.02634 0.02866 0.04214 0.04365 0.05377 0.05519 0.05548 0.05769 0.05842 0.05948 0.06073 0.06854 0.07388 0.09134 0.09691 0.10167 0.10731 0.12592 0.13028 0.14030 0.14774 0.15317 0.15809 0.15897 0.15908 0.15991 0.16030 0.16059 0.16120 0.16157 0.16329 0.16665 0.18960 0.20115 0.20726 0.22068 0.22385 0.22681 0.23763 0.23905 0.24060 0.24552 0.24889 0.25069 0.25215 0.26069 0.26808 0.27650 0.28566 0.30537 0.33041 0.33528 0.33934 0.33949 0.34080 0.34298 0.34351 0.34360 0.34401 0.34445 0.34516 0.34547 0.34630 0.34712 0.35079 0.35184 0.35216 0.35696 0.37577 0.38068 0.38915 0.39346 0.40219 0.42281 0.44143 0.45672 0.46513 0.47139 0.49622 0.51501 0.55048 0.87529 RFO step: Lambda=-1.23259952D-07. 1 2 3 0.00139004 0.00000107 0.00000000 0.00000098 0.00000073 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 3.57687 3.57848 2.64981 2.79831 2.37339 2.70865 2.79121 2.79126 2.71600 2.68441 2.91813 2.08456 2.09364 2.91376 2.08778 2.08320 2.68235 2.86596 2.67075 2.06468 2.67697 2.81577 2.65740 2.07205 2.07977 2.07835 2.07888 2.07870 2.08498 2.09419 2.08759 2.06757 2.08455 2.07694 2.08434 2.01281 2.09364 2.11284 2.04597 2.11935 2.08839 2.07441 1.99767 1.89528 1.90308 1.90716 1.88672 1.86986 1.95313 1.89057 1.95215 1.91377 1.88959 1.86233 2.06616 2.14163 2.07348 2.12138 2.10313 2.05860 2.08911 2.12761 2.06631 2.13695 2.06331 2.08225 1.89943 1.83138 1.84562 1.96815 1.97784 1.93095 1.90618 1.84443 1.84500 1.95552 1.97626 1.92819 1.92352 1.96669 1.93697 1.86513 1.88958 1.87878 2.07664 2.08134 2.12499 2.13592 1.95748 2.18978 1.92496 1.82983 1.92492 1.94059 1.90295 1.94001 0.00549 -3.13626 -1.05941 3.13328 1.04349 -2.45409 0.63791 0.95858 -2.23260 -1.72643 0.40953 2.44141 1.15424 -2.99298 -0.96110 1.11201 -3.05940 -1.01175 -1.76563 0.34615 2.39380 -3.13067 0.07826 0.06013 -3.01413 -3.12434 0.03075 -0.03106 3.12403 -3.12748 -1.10296 1.10776 1.02621 3.05073 -1.02173 -1.00316 1.02137 -3.05109 -3.10960 -1.07218 1.12291 1.07530 3.11272 -0.97537 -0.95025 1.08716 -3.00093 -0.04272 3.13894 3.03422 -0.06730 2.70428 -1.49728 0.61121 -0.36971 1.71192 -2.46278 -0.01807 -3.14033 3.11035 -0.01190 0.03665 -3.12683 -3.12361 -0.00390 -0.01038 3.13106 -3.13287 0.00856 -0.00601 -3.12515 3.09509 -0.02404 0.00002 0.00003 -0.00004 -0.00004 -0.00001 -0.00004 -0.00002 -0.00009 0.00000 0.00006 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00004 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00002 0.00003 0.00002 0.00000 -0.00002 0.00004 0.00000 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00001 -0.00005 -0.00005 -0.00011 0.00000 0.00003 0.00005 -0.00001 0.00003 0.00006 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00005 0.00009 0.00015 -0.00007 0.00008 0.00000 0.00017 -0.00011 0.00008 -0.00009 -0.00004 -0.00002 0.00001 0.00008 0.00001 -0.00004 -0.00007 0.00001 0.00002 -0.00009 0.00005 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00002 -0.00007 0.00006 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00004 0.00000 0.00007 -0.00009 0.00007 0.00007 -0.00012 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00002 -0.00005 -0.00008 -0.00001 -0.00002 -0.00006 0.00085 0.00091 0.00005 0.00011 -0.00003 -0.00011 -0.00015 0.00073 0.00065 0.00061 0.00078 0.00079 0.00086 0.00004 0.00004 0.00011 -0.00010 0.00014 -0.00016 0.00009 -0.00002 0.00016 0.00003 0.00021 0.00025 0.00029 0.00036 0.00035 0.00039 0.00046 0.00044 0.00047 0.00054 0.00042 0.00039 0.00041 0.00034 0.00031 0.00033 0.00038 0.00036 0.00038 0.00013 0.00004 -0.00011 -0.00021 0.00013 0.00026 0.00010 0.00037 0.00051 0.00034 0.00013 0.00022 -0.00004 0.00005 -0.00016 0.00000 -0.00025 -0.00009 0.00016 0.00013 0.00025 0.00022 0.00003 -0.00013 0.00013 -0.00004 0.00019 0.00017 -0.00002 -0.00002 -0.00002 -0.00009 -0.00001 -0.00021 0.00007 0.00012 -0.00006 -0.00001 -0.00003 -0.00006 0.00000 0.00004 0.00001 -0.00007 -0.00009 0.00000 0.00000 -0.00004 -0.00007 -0.00001 0.00003 0.00005 0.00000 -0.00002 -0.00005 -0.00001 0.00009 0.00000 0.00001 -0.00001 -0.00001 0.00007 -0.00023 0.00016 0.00003 0.00013 -0.00008 -0.00003 -0.00013 0.00021 0.00004 -0.00026 0.00026 -0.00012 -0.00027 -0.00002 0.00028 0.00002 0.00017 -0.00018 0.00001 -0.00009 0.00008 -0.00001 -0.00007 0.00008 0.00004 -0.00004 0.00000 0.00002 0.00000 -0.00001 -0.00005 0.00008 -0.00016 0.00024 -0.00008 -0.00005 0.00006 0.00007 -0.00009 0.00007 -0.00017 0.00008 0.00014 0.00001 -0.00020 -0.00001 0.00031 -0.00023 0.00001 -0.00001 0.00001 0.00006 -0.00004 -0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00005 0.00001 -0.00008 -0.00004 0.00000 0.00000 -0.00003 -0.00034 0.00004 -0.00013 0.00024 0.00033 0.00007 0.00006 0.00016 -0.00010 -0.00012 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0.00006 -0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00010 0.00010 -0.00023 0.00031 -0.00007 -0.00004 0.00007 0.00006 -0.00010 0.00002 -0.00016 0.00011 0.00013 0.00008 -0.00028 0.00006 0.00038 -0.00034 0.00001 -0.00003 0.00002 0.00003 -0.00004 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00009 0.00003 -0.00014 -0.00013 -0.00001 -0.00002 -0.00009 0.00051 0.00094 -0.00008 0.00035 0.00030 -0.00004 -0.00010 0.00089 0.00054 0.00049 -0.00181 -0.00196 -0.00196 -0.00232 -0.00247 -0.00247 -0.00042 -0.00002 -0.00084 -0.00045 0.00020 0.00068 0.00062 0.00110 -0.00004 0.00020 0.00034 0.00006 0.00030 0.00045 0.00029 0.00053 0.00068 0.00098 0.00111 0.00116 0.00108 0.00122 0.00126 0.00124 0.00137 0.00142 0.00050 0.00031 0.00011 -0.00008 0.00063 0.00084 0.00025 0.00103 0.00125 0.00065 -0.00002 0.00026 -0.00049 -0.00022 -0.00034 -0.00011 -0.00061 -0.00037 -0.00050 -0.00049 -0.00023 -0.00022 0.00010 -0.00014 0.00029 0.00005 3.57706 3.57867 2.64976 2.79828 2.37338 2.70851 2.79115 2.79093 2.71607 2.68456 2.91811 2.08455 2.09364 2.91377 2.08779 2.08324 2.68235 2.86587 2.67065 2.06471 2.67699 2.81572 2.65732 2.07204 2.07978 2.07839 2.07888 2.07869 2.08493 2.09413 2.08769 2.06757 2.08458 2.07692 2.08434 2.01283 2.09336 2.11309 2.04614 2.11941 2.08838 2.07437 1.99771 1.89538 1.90320 1.90682 1.88694 1.86972 1.95288 1.89063 1.95244 1.91375 1.88969 1.86216 2.06619 2.14145 2.07361 2.12135 2.10307 2.05869 2.08917 2.12756 2.06630 2.13695 2.06331 2.08224 1.89933 1.83148 1.84539 1.96846 1.97777 1.93091 1.90624 1.84449 1.84490 1.95554 1.97610 1.92830 1.92365 1.96677 1.93669 1.86518 1.88996 1.87844 2.07665 2.08131 2.12501 2.13595 1.95744 2.18979 1.92498 1.82985 1.92495 1.94058 1.90286 1.94004 0.00535 -3.13638 -1.05943 3.13326 1.04340 -2.45358 0.63886 0.95850 -2.23225 -1.72613 0.40949 2.44131 1.15513 -2.99243 -0.96061 1.11019 -3.06136 -1.01371 -1.76795 0.34368 2.39132 -3.13108 0.07824 0.05929 -3.01458 -3.12414 0.03143 -0.03044 3.12513 -3.12753 -1.10276 1.10811 1.02627 3.05104 -1.02128 -1.00286 1.02190 -3.05041 -3.10862 -1.07107 1.12407 1.07639 3.11394 -0.97411 -0.94902 1.08854 -2.99951 -0.04222 3.13926 3.03433 -0.06738 2.70491 -1.49643 0.61147 -0.36868 1.71317 -2.46212 -0.01809 -3.14007 3.10986 -0.01211 0.03631 -3.12694 -3.12422 -0.00428 -0.01088 3.13057 -3.13310 0.00834 -0.00591 -3.12529 3.09538 -0.02400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000017 0.004920 0.001390 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.760047e-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 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 18 18 18 13 14 17 18 17 6 7 8 9 10 13 19 20 14 21 22 12 15 11 23 16 17 16 24 25 26 27 28 29 30 31 32 33 34 35 1.8928 1.8936 1.4022 1.4808 1.2559 1.4334 1.477 1.4771 1.4372 1.4205 1.5442 1.1031 1.1079 1.5419 1.1048 1.1024 1.4194 1.5166 1.4133 1.0926 1.4166 1.49 1.4062 1.0965 1.1006 1.0998 1.1001 1.1 1.1033 1.1082 1.1047 1.0941 1.1031 1.0991 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 17 6 6 7 5 5 9 5 5 5 13 13 19 5 5 5 14 14 21 6 6 12 6 6 11 10 10 16 9 9 16 1 1 1 7 7 25 2 2 2 8 8 27 9 9 9 29 29 30 11 11 12 3 3 4 3 3 3 33 33 34 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 7 8 8 9 10 10 13 19 20 19 20 20 14 21 22 21 22 22 12 15 15 11 23 23 16 17 17 16 24 24 7 25 26 25 26 26 8 27 28 27 28 28 29 30 31 30 31 31 12 32 32 4 11 11 33 34 35 34 35 35 115.3256 119.9569 121.0571 117.2254 121.4299 119.6558 118.8547 114.4582 108.5917 109.0385 109.2723 108.1009 107.1353 111.9064 108.3215 111.8502 109.6512 108.2657 106.7035 118.3822 122.7064 118.8017 121.546 120.5006 117.949 119.6974 121.9028 118.3908 122.4381 118.2188 119.3039 108.8292 104.9302 105.7462 112.767 113.3218 110.6353 109.2158 105.6781 105.7106 112.0431 113.2313 110.4772 110.2094 112.6832 110.9803 106.8638 108.2652 107.6461 118.9827 119.2523 121.7527 122.3793 112.1553 125.4654 110.2923 104.8416 110.2896 111.1875 109.0307 111.1544 -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 18 18 17 17 17 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 10 10 5 5 9 9 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 15 15 6 6 6 12 12 12 6 6 23 23 10 10 17 17 10 10 16 16 9 9 24 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 17 17 18 18 18 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 16 16 16 4 11 33 34 35 9 10 9 10 13 19 20 13 19 20 14 21 22 14 21 22 12 15 12 15 11 23 11 23 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 16 24 16 24 29 30 31 29 30 31 16 17 16 17 12 32 12 32 3 4 3 4 11 32 11 0.3144 -179.6942 -60.6998 179.5237 59.7877 -140.609 36.5498 54.9227 -127.9185 -98.9174 23.4644 139.8824 66.1331 -171.485 -55.067 63.7133 -175.2907 -57.9691 -101.1631 19.8329 137.1545 -179.374 4.4839 3.4451 -172.6971 -179.0117 1.7618 -1.7796 178.9938 -179.1916 -63.1948 63.4702 58.7973 174.7941 -58.5409 -57.4766 58.5202 -174.8148 -178.167 -61.4315 64.3382 61.6103 178.3458 -55.8845 -54.4456 62.2899 -171.9404 -2.4477 179.8482 173.848 -3.8561 154.9439 -85.7876 35.0199 -21.1828 98.0857 -141.1068 -1.0356 -179.9274 178.21 -0.6818 2.0998 -179.1543 -178.9696 -0.2237 -0.5946 179.3964 -179.5004 0.4906 -0.3444 -179.0576 177.3357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.0505999999998 AuxInfo=1/0/N:15,18,12,16,13,14,7,8,10,9,11,6,17,1,2,5,4,3/E:(5,6)(7,8)(14,15)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:35ClClOO1NC3CCC3C3C3C3CCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s10;s9;s1s7;s2s8;s9;s11s12;s3s4s11;s3;s7;s7;s8;s8;s10;s12;s13;s13;s14;s14;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.660666 0.000000 6.214424 6.982359 0.000000 8.114000 7.840799 2.301911 0.000000 4.037618 4.037621 4.967104 5.973955 0.000000 4.802956 4.868119 4.101577 4.761765 1.412428 0.000000 2.732066 4.876299 5.502589 6.844033 1.448397 2.481995 0.000000 4.942742 2.732203 5.793273 6.660454 1.448347 2.481959 2.499658 0.000000 5.728546 5.807957 4.915014 5.048347 2.440418 1.394794 3.341408 3.336353 0.000000 5.080293 5.174714 2.733045 3.574110 2.421759 1.394793 3.320767 3.325940 2.415853 0.000000 6.188580 6.316032 2.334601 2.384371 3.700849 2.415946 4.571653 4.575574 2.789648 1.394892 0.000000 6.731146 6.844470 4.705288 4.289209 3.713184 2.416059 4.586822 4.583174 1.394956 2.789778 2.415994 0.000000 1.781297 5.233142 4.914075 6.674840 2.447586 3.200699 1.520636 3.400419 4.324203 3.434980 4.669948 5.358186 0.000000 5.170786 1.781382 5.488140 6.560871 2.447473 3.289056 3.311746 1.520714 4.423271 3.556221 4.819149 5.490287 3.587436 0.000000 6.045452 6.093170 6.374908 6.514417 2.890683 2.516681 3.540161 3.530839 1.494189 3.793668 4.283643 2.487995 4.863885 4.924269 0.000000 6.931657 7.065831 3.575693 2.914947 4.202065 2.789719 5.089739 5.089905 2.415939 2.415995 1.394871 1.394838 5.501249 5.654367 3.774713 0.000000 6.880318 7.019930 1.368291 1.238115 4.889515 3.746908 5.670358 5.676499 4.243969 2.468055 1.454321 3.746452 5.441423 5.595344 5.737934 2.467278 0.000000 7.202284 7.949875 1.431734 2.718768 6.326213 5.521135 6.807004 7.070359 6.330774 4.141545 3.662957 6.028716 6.047484 6.577438 7.799172 4.797287 2.385890 0.000000 2.907692 5.871194 5.755552 6.964247 2.095983 2.667548 1.097285 3.317182 3.130853 3.606051 4.645237 4.286999 2.156326 4.314615 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74381 1.22407 0.97367 1.01202 1.07941 0.92172 1.79933 1.80015 1.78937 0.22772 0.22770 0.22831 0.87875 0.88838 0.75451 0.88309 0.92285 0.66225 0.74381 1.22407 0.97367 1.01203 1.07965 0.92151 1.79778 1.80277 1.78828 0.22780 0.22752 0.22839 0.85944 0.92134 0.74081 0.84822 0.97468 0.64391 1.13229 0.85938 0.94605 0.87238 1.19002 1.01463 1.25297 0.37906 0.15576 0.45365 1.13250 0.85919 0.97372 0.85386 1.09202 1.27446 1.02296 0.24474 0.43372 0.34892 1.15893 0.83135 0.78691 0.73871 0.97983 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AuxInfo=1/0/N:15,18,12,16,13,14,7,8,10,9,11,6,17,1,2,5,4,3/E:(5,6)(7,8)(14,15)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:35ClClOO1NC3CCC3C3C3C3CCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s10;s9;s1s7;s2s8;s9;s11s12;s3s4s11;s3;s7;s7;s8;s8;s10;s12;s13;s13;s14;s14;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.719946 0.000000 5.715844 7.928316 0.000000 7.826019 8.900370 2.330199 0.000000 4.181906 4.165565 5.032493 6.162670 0.000000 5.079409 4.863372 4.187655 4.913197 1.433355 0.000000 2.802491 5.068768 4.999523 6.539583 1.477043 2.520027 0.000000 4.870161 2.808084 6.203265 7.269564 1.477071 2.533911 2.521828 0.000000 6.443826 5.217311 5.061086 5.160603 2.503730 1.437246 3.754465 3.161250 0.000000 4.947107 5.753553 2.767542 3.706150 2.467245 1.420527 2.980265 3.666674 2.460513 0.000000 6.198787 6.761074 2.400482 2.443204 3.772838 2.473061 4.357144 4.884476 2.854315 1.413300 0.000000 7.433330 6.285808 4.832064 4.304908 3.779705 2.453568 4.906859 4.500283 1.419440 2.798517 2.432020 0.000000 1.892798 5.044929 4.904821 6.807533 2.540651 3.475655 1.544205 3.162744 4.857200 3.521535 4.885048 5.899777 0.000000 5.326354 1.893648 6.095518 7.178914 2.501722 3.129298 3.455644 1.541898 3.796828 3.900769 4.994698 4.883853 3.491461 0.000000 7.094326 5.059175 6.548156 6.632355 3.006206 2.592551 4.292656 3.159714 1.516602 3.870791 4.365221 2.527680 5.545396 4.072822 0.000000 7.354371 6.987571 3.704788 2.900944 4.291464 2.858457 5.171461 5.224309 2.476617 2.447015 1.416593 1.406234 5.935849 5.407508 3.840134 0.000000 6.609773 7.887473 1.402217 1.255943 5.005018 3.846465 5.315018 6.149276 4.343973 2.538400 1.490043 3.785787 5.552166 6.100859 5.853124 2.496848 0.000000 6.562398 9.216989 1.480803 2.722453 6.467781 5.667977 6.305816 7.620410 6.514448 4.248160 3.760003 6.170887 6.031846 7.422159 8.010221 4.929179 2.436269 0.000000 2.950798 6.063900 4.464100 5.971594 2.106520 2.593775 1.103102 3.436118 3.785268 2.719519 3.946953 4.735259 2.173904 4.356317 4.504323 4.825679 4.783712 5.727429 0.000000 2.921716 5.263487 6.062710 7.567612 2.115827 3.339484 1.107905 2.750960 4.358127 4.009624 5.354750 5.616099 2.162200 3.932735 4.553022 6.049232 6.360805 7.344045 1.778887 0.000000 4.496554 2.990921 6.892718 8.158548 2.104351 3.427507 2.546357 1.104807 4.135120 4.481419 5.789173 5.513698 3.042822 2.178026 3.976429 6.224137 6.990316 8.265660 3.589957 2.376978 0.000000 5.873658 2.901694 6.859887 7.631186 2.146864 2.849927 3.363332 1.102381 2.946888 4.175814 5.218665 4.287973 4.220489 2.158282 2.467363 5.263666 6.601495 8.315222 4.146061 3.452138 1.770861 0.000000 4.111568 5.920710 2.373109 3.984272 2.701661 2.187946 2.718127 3.904340 3.458656 1.092583 2.153740 3.890701 2.839278 4.029476 4.770240 3.423734 2.729385 3.773902 2.436678 3.815137 4.536091 4.641767 0.000000 8.455576 6.815065 5.812530 4.971460 4.662989 3.441792 5.850811 5.216208 2.165394 3.894754 3.424949 1.096483 6.916144 5.621914 2.694199 2.165438 4.659985 7.087247 5.698741 6.462529 6.221716 4.800400 4.986980 0.000000 2.422261 4.325060 5.759616 7.613966 2.876080 3.999738 2.216118 2.950572 5.286900 4.254979 5.630066 6.423621 1.100568 3.062411 5.793974 6.589087 6.367149 6.877185 3.109230 2.525628 2.609080 4.035259 3.674885 7.390292 0.000000 2.433547 5.290286 4.006144 6.007734 2.885957 3.410509 2.222364 3.621654 4.839962 3.059754 4.301179 5.678033 1.099818 3.605595 5.779083 5.485106 4.768307 5.073722 2.549422 3.106060 3.773659 4.669960 2.182236 6.744231 1.809420 0.000000 5.983905 2.433518 5.672047 6.475220 2.803676 2.892569 3.966791 2.204738 3.350006 3.539521 4.392794 4.203346 4.095079 1.100096 3.826114 4.669620 5.497943 6.995283 4.682724 4.616400 3.107250 2.536571 3.853581 4.906860 3.873197 3.963085 0.000000 4.686091 2.433923 5.822108 7.199212 2.843428 3.556462 3.373067 2.219342 4.510559 4.005237 5.167033 5.535361 2.924015 1.100002 4.988357 5.831187 6.071013 7.042649 4.285304 3.924795 2.536634 3.098621 3.836322 6.382762 2.364301 2.929976 1.807454 0.000000 8.036785 6.030730 7.107830 6.872046 4.036919 3.457660 5.243574 4.257571 2.161827 4.580783 4.807028 2.623388 6.557881 5.140381 1.103324 4.003888 6.252896 8.528802 5.314173 5.469159 5.036373 3.508938 5.558826 2.360682 6.864573 6.764860 4.808766 6.069663 0.000000 7.484819 4.300497 7.101542 7.215111 3.335202 3.118941 4.734646 2.994849 2.196463 4.419243 4.958814 3.139397 5.815448 3.662131 1.108195 4.437542 6.434876 8.562816 5.155751 4.968781 3.827345 2.087390 5.266219 3.217072 5.867514 6.051916 3.390100 4.697378 1.776183 0.000000 6.561459 5.130544 6.848839 7.203737 2.733864 2.777158 3.796755 2.909916 2.172601 4.129596 4.858942 3.368591 5.174183 4.159501 1.104706 4.560052 6.321567 8.318130 4.043721 3.819645 3.471750 2.264567 4.874619 3.647687 5.414517 5.601006 4.198804 5.002626 1.789332 1.786250 0.000000 8.314731 7.923736 4.058762 2.576449 5.385331 3.952472 6.232705 6.294305 3.472118 3.433945 2.172225 2.189506 6.953072 6.402246 4.714703 1.094112 2.683483 5.046271 5.824046 7.116717 7.307941 6.290724 4.316169 2.518913 7.626255 6.432363 5.590455 6.815008 4.693621 5.283828 5.496836 0.000000 7.377786 9.385907 2.131340 2.708872 7.024160 6.149458 7.024325 8.057781 6.896382 4.750846 4.110709 6.430989 6.694530 7.677853 8.409641 5.136541 2.731422 1.103099 6.549889 8.099696 8.772623 8.716703 4.380808 7.285127 7.440502 5.674670 7.137833 7.306968 8.909767 8.868873 8.833273 5.114706 0.000000 6.022877 9.288412 2.057788 3.789748 6.604112 6.021723 6.231590 7.728994 7.042308 4.640193 4.457861 6.888656 5.734634 7.510959 8.498322 5.745772 3.317806 1.099068 5.691376 7.229035 8.252645 8.531874 3.930636 7.868012 6.560647 4.766074 7.219770 6.988166 9.110461 9.027534 8.699674 5.992596 1.816903 0.000000 7.118878 10.057202 2.131220 2.700371 7.021465 6.147721 6.823877 8.274119 6.878871 4.750518 4.103268 6.418390 6.715672 8.224630 8.358317 5.130739 2.724686 1.102985 6.103916 7.813664 8.922175 8.909698 4.392480 7.263071 7.640087 5.842625 7.791878 7.917147 8.768032 9.014133 8.650106 5.109419 1.796350 1.816450 0.000000 0.3161146 0.2064012 0.1511208 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 55705 LenC2= 9865 LenP2D= 31019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.04D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 216 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1629.47721773304 -1629.47050397446 0.006713758581 -1629.64423914020 -0.173735165738 -1629.15344948686 0.490789653341 -1629.74332931133 -0.589879824470 -1629.78042869386 -0.037099382536 -1629.78358070593 -0.003152012060 -1629.78370052654 -0.000119820611 -1629.78372421317 -0.000023686635 -1629.78372821230 -0.000003999124 -1629.78391945160 -0.000191239304 -1629.78391981110 -0.000000359501 -1629.78391964147 0.000000169631 -1629.78391988911 -0.000000247645 -1629.78391990811 -0.000000018993 -1629.78391990878 -0.000000000670 -1629.78391990889 -0.000000000115 -1629.78391990890 -0.000000000010 -1629.78391991 18 1.625070798224e+03 -6.957124746327e+03 2.144243296969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.27906796e-03 -3.85203800e-01 -4.47625577e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 17 8 8 7 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 -0.019143523 0.015515084 -0.035937850 -0.021871476 -0.000068580 0.037331858 -0.021480167 0.008486448 -0.009243100 0.027474541 -0.004094189 0.008206775 -0.017167586 -0.001651935 0.000980485 0.000074636 0.012971429 0.003108242 0.000929089 -0.003360238 -0.002005026 0.000561708 -0.004825020 0.000839856 -0.006506904 -0.023106556 -0.005202220 -0.002851484 0.005444425 0.000802808 -0.002682808 0.003109707 -0.001901995 0.011004097 -0.000804744 0.000123822 0.017120346 -0.001881724 0.020139200 0.016647530 0.007486658 -0.019482382 -0.003475716 -0.005578029 -0.000746099 0.009335162 -0.012676879 -0.000559857 -0.001101483 -0.005626865 0.001192742 0.013181795 0.015572082 0.002452471 0.002510418 -0.002226273 -0.007936513 -0.006009568 0.000181675 0.002387290 -0.007142650 0.000695588 -0.001269570 0.003072848 -0.004001328 0.004959857 0.000699598 0.004076656 -0.000598431 -0.001161517 -0.005692715 -0.001464792 -0.002429082 0.001835118 0.005775427 0.005690137 -0.002353883 0.000367943 0.005619533 -0.001578796 -0.000145884 -0.002235280 0.003658514 -0.004875334 0.002809459 -0.004244726 -0.000846437 -0.007897478 0.001099413 0.002623814 -0.007661246 0.001810686 -0.003201138 0.006562376 0.001700513 0.001357379 0.005770672 -0.000283583 0.005705324 -0.005743286 0.002192412 -0.002835457 0.007497308 -0.001780342 -0.000103208 0.037331858 0.009517220 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1629.80795263484 -1629.80915793905 -0.001205304211 -1629.80914492091 0.000013018138 -1629.80916413584 -0.000019214935 -1629.80930955919 -0.000145423349 -1629.80930745004 0.000002109157 -1629.80931027535 -0.000002825315 -1629.80931024726 0.000000028093 -1629.80931035977 -0.000000112510 -1629.80931036747 -0.000000007697 -1629.80931036768 -0.000000000210 -1629.80931036770 -0.000000000024 -1629.80931036774 -0.000000000041 -1629.80931037 13 1.623705450621e+03 -6.898844732914e+03 2.115904499820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22404 0.97405 1.01219 1.08201 0.92893 1.80263 1.79450 1.79020 0.22780 0.22840 0.22872 0.91674 0.81331 0.75914 0.97278 0.83187 0.72631 0.74383 1.22404 0.97402 1.01222 1.08148 0.92878 1.79075 1.80214 1.79449 0.22868 0.22785 0.22842 0.76607 0.91028 0.81297 0.73775 0.96688 0.83103 1.13239 0.85930 0.94980 0.89535 1.15755 1.00571 1.25254 0.37882 0.19501 0.46788 1.13253 0.85916 0.97535 0.85809 1.07628 1.26984 1.02879 0.23123 0.43729 0.38303 1.15911 0.83118 0.80066 0.75982 0.95388 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0.17492 1.17437 0.81432 0.75171 0.67072 0.81137 0.83929 0.97736 0.11021 0.14646 0.20406 0.51137 0.22835 0.51216 0.23434 0.51331 0.24804 0.51610 0.21888 0.51410 0.21523 0.51580 0.24855 0.51293 0.22084 0.51225 0.21068 0.50992 0.20731 0.51300 0.21981 0.51072 0.25252 0.50771 0.25735 0.50761 0.24941 0.51028 0.21741 0.50975 0.24771 0.51307 0.25480 0.50967 0.24666 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O O N 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 -0.057441 -0.061652 -0.294353 -0.251584 -0.217556 0.305214 -0.402558 -0.364246 0.330897 -0.455766 0.264603 -0.369219 -0.587802 -0.584272 -0.834809 -0.395615 0.153637 -0.499861 0.260279 0.253498 0.238651 0.265015 0.270665 0.235649 0.266222 0.277074 0.282775 0.267197 0.236764 0.234942 0.242986 0.272313 0.242548 0.232134 0.243671 0.00000 -2.77790813e-01 -2.44566347e-01 -1.89044692e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7061 -0.6216 -0.4805 1.0563 -134.5657 -113.7641 -131.9938 11.9286 3.1796 3.9221 -7.7911 13.0104 -5.2193 11.9286 3.1796 3.9221 139.2166 -111.6159 -20.3777 97.6108 3.5661 -41.7971 89.1647 -33.1998 22.5887 -21.5614 -5575.7981 -2663.2748 -1706.2307 253.7132 420.4002 203.7200 494.4552 405.5119 478.6821 -1210.4420 -1246.4409 -777.8525 155.7157 51.4690 63.8345 0 -1629.8093104 3.554E-9 2.9E-5 -5.7925163,9.6729231,-3.8804068,8.8686169,2.3639248,2.9160032 C01 [X(C13H17Cl2N1O2)] -0.2777908 -0.2445663 -0.1890447 @ 0.000009849 0.000013194 -0.000023107 -0.000018570 0.000002601 0.000017596 0.000033215 -0.000017686 0.000001417 -0.000009047 0.000002514 -0.000001186 -0.000036249 -0.000035014 0.000094914 -0.000107943 -0.000002157 -0.000063678 -0.000003071 -0.000050655 0.000024660 0.000077590 0.000016198 -0.000084304 0.000003217 -0.000018447 0.000047082 0.000114912 0.000023404 -0.000013458 -0.000028471 0.000015545 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AuxInfo=1/0/N:15,18,12,16,13,14,7,8,10,9,11,6,17,1,2,5,4,3/E:(5,6)(7,8)(14,15)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:35ClClOO1NC3CCC3C3C3C3CCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s10;s9;s1s7;s2s8;s9;s11s12;s3s4s11;s3;s7;s7;s8;s8;s10;s12;s13;s13;s14;s14;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000087706 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H17Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.0505999999998 0 1 AuxInfo=1/0/N:15,18,12,16,13,14,7,8,10,9,11,6,17,1,2,5,4,3/E:(5,6)(7,8)(14,15)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:35ClClOO1NC3CCC3C3C3C3CCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s10;s9;s1s7;s2s8;s9;s11s12;s3s4s11;s3;s7;s7;s8;s8;s10;s12;s13;s13;s14;s14;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30241.inp" -scrdir="/scratch/" chk=000087706-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 000087706 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 35 16 16 14 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 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 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 0 2 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 (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| 0.000228 0.000053 0.111687 0.028592 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.693660e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1529.4254836243 230 524 230 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.0505999999998 AuxInfo=1/0/N:15,18,12,16,13,14,7,8,10,9,11,6,17,1,2,5,4,3/E:(5,6)(7,8)(14,15)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:35ClClOO1NC3CCC3C3C3C3CCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s10;s9;s1s7;s2s8;s9;s11s12;s3s4s11;s3;s7;s7;s8;s8;s10;s12;s13;s13;s14;s14;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.719946 0.000000 5.715845 7.928315 0.000000 7.826019 8.900370 2.330199 0.000000 4.181906 4.165565 5.032493 6.162670 0.000000 5.079409 4.863372 4.187655 4.913197 1.433355 0.000000 2.802491 5.068767 4.999523 6.539583 1.477043 2.520027 0.000000 4.870161 2.808084 6.203265 7.269564 1.477071 2.533911 2.521828 0.000000 6.443825 5.217311 5.061086 5.160604 2.503731 1.437246 3.754465 3.161250 0.000000 4.947107 5.753553 2.767542 3.706149 2.467246 1.420527 2.980265 3.666675 2.460514 0.000000 6.198787 6.761074 2.400483 2.443204 3.772838 2.473061 4.357145 4.884476 2.854315 1.413300 0.000000 7.433329 6.285808 4.832064 4.304908 3.779705 2.453568 4.906859 4.500283 1.419440 2.798517 2.432019 0.000000 1.892798 5.044929 4.904821 6.807533 2.540651 3.475655 1.544205 3.162744 4.857199 3.521535 4.885048 5.899777 0.000000 5.326354 1.893648 6.095517 7.178914 2.501722 3.129298 3.455643 1.541898 3.796827 3.900770 4.994698 4.883853 3.491460 0.000000 7.094326 5.059175 6.548156 6.632356 3.006207 2.592551 4.292657 3.159714 1.516602 3.870792 4.365221 2.527680 5.545396 4.072823 0.000000 7.354371 6.987570 3.704788 2.900945 4.291464 2.858457 5.171461 5.224309 2.476617 2.447015 1.416593 1.406234 5.935849 5.407508 3.840134 0.000000 6.609774 7.887472 1.402218 1.255943 5.005018 3.846465 5.315018 6.149276 4.343972 2.538399 1.490043 3.785787 5.552165 6.100859 5.853124 2.496848 0.000000 6.562398 9.216989 1.480802 2.722452 6.467781 5.667977 6.305816 7.620410 6.514447 4.248160 3.760003 6.170887 6.031846 7.422159 8.010221 4.929178 2.436269 0.000000 2.950798 6.063900 4.464099 5.971594 2.106520 2.593774 1.103103 3.436118 3.785268 2.719518 3.946953 4.735258 2.173903 4.356317 4.504323 4.825678 4.783712 5.727428 0.000000 2.921716 5.263486 6.062710 7.567611 2.115827 3.339483 1.107904 2.750960 4.358126 4.009623 5.354749 5.616099 2.162199 3.932735 4.553021 6.049232 6.360804 7.344045 1.778887 0.000000 4.496554 2.990921 6.892718 8.158548 2.104351 3.427507 2.546357 1.104807 4.135120 4.481420 5.789173 5.513698 3.042822 2.178026 3.976429 6.224136 6.990317 8.265660 3.589957 2.376978 0.000000 5.873659 2.901694 6.859888 7.631186 2.146865 2.849927 3.363332 1.102381 2.946888 4.175815 5.218665 4.287973 4.220489 2.158283 2.467363 5.263666 6.601495 8.315222 4.146062 3.452138 1.770862 0.000000 4.111569 5.920710 2.373109 3.984271 2.701661 2.187946 2.718127 3.904340 3.458655 1.092583 2.153740 3.890701 2.839278 4.029476 4.770241 3.423733 2.729385 3.773902 2.436678 3.815137 4.536091 4.641767 0.000000 8.455577 6.815065 5.812530 4.971460 4.662990 3.441792 5.850811 5.216208 2.165395 3.894755 3.424949 1.096483 6.916144 5.621914 2.694200 2.165438 4.659985 7.087246 5.698741 6.462529 6.221716 4.800401 4.986980 0.000000 2.422261 4.325060 5.759616 7.613966 2.876080 3.999738 2.216118 2.950573 5.286900 4.254980 5.630066 6.423621 1.100568 3.062412 5.793975 6.589087 6.367150 6.877185 3.109230 2.525628 2.609081 4.035260 3.674885 7.390293 0.000000 2.433547 5.290286 4.006145 6.007734 2.885957 3.410509 2.222364 3.621654 4.839962 3.059754 4.301179 5.678033 1.099817 3.605596 5.779084 5.485106 4.768308 5.073722 2.549422 3.106060 3.773659 4.669960 2.182236 6.744232 1.809420 0.000000 5.983905 2.433517 5.672047 6.475220 2.803675 2.892569 3.966790 2.204738 3.350006 3.539521 4.392795 4.203346 4.095079 1.100095 3.826115 4.669619 5.497942 6.995283 4.682724 4.616399 3.107250 2.536571 3.853580 4.906860 3.873197 3.963085 0.000000 4.686091 2.433923 5.822109 7.199212 2.843427 3.556462 3.373066 2.219342 4.510559 4.005237 5.167033 5.535361 2.924015 1.100002 4.988358 5.831187 6.071013 7.042649 4.285304 3.924794 2.536634 3.098621 3.836322 6.382763 2.364301 2.929977 1.807454 0.000000 8.036785 6.030730 7.107831 6.872046 4.036920 3.457660 5.243575 4.257571 2.161828 4.580784 4.807028 2.623389 6.557881 5.140381 1.103323 4.003889 6.252896 8.528802 5.314173 5.469158 5.036373 3.508937 5.558826 2.360683 6.864573 6.764860 4.808766 6.069663 0.000000 7.484819 4.300497 7.101542 7.215111 3.335202 3.118941 4.734646 2.994849 2.196462 4.419243 4.958813 3.139396 5.815447 3.662130 1.108196 4.437541 6.434876 8.562815 5.155751 4.968780 3.827345 2.087390 5.266219 3.217073 5.867515 6.051916 3.390100 4.697378 1.776182 0.000000 6.561459 5.130543 6.848839 7.203738 2.733864 2.777158 3.796755 2.909916 2.172602 4.129597 4.858942 3.368591 5.174183 4.159501 1.104705 4.560052 6.321567 8.318130 4.043721 3.819644 3.471750 2.264567 4.874619 3.647688 5.414517 5.601006 4.198804 5.002625 1.789332 1.786250 0.000000 8.314731 7.923736 4.058763 2.576449 5.385332 3.952472 6.232705 6.294306 3.472118 3.433945 2.172226 2.189506 6.953073 6.402247 4.714704 1.094112 2.683483 5.046271 5.824046 7.116717 7.307942 6.290724 4.316169 2.518913 7.626256 6.432364 5.590456 6.815009 4.693622 5.283828 5.496837 0.000000 7.377787 9.385906 2.131340 2.708872 7.024160 6.149458 7.024325 8.057781 6.896381 4.750845 4.110709 6.430989 6.694530 7.677853 8.409641 5.136541 2.731422 1.103099 6.549889 8.099695 8.772623 8.716703 4.380808 7.285127 7.440502 5.674670 7.137832 7.306968 8.909768 8.868872 8.833273 5.114707 0.000000 6.022878 9.288412 2.057788 3.789748 6.604113 6.021723 6.231590 7.728995 7.042308 4.640193 4.457861 6.888656 5.734634 7.510959 8.498323 5.745772 3.317807 1.099068 5.691376 7.229035 8.252646 8.531875 3.930636 7.868012 6.560647 4.766075 7.219770 6.988166 9.110461 9.027534 8.699674 5.992596 1.816903 0.000000 7.118878 10.057202 2.131220 2.700371 7.021465 6.147721 6.823877 8.274120 6.878871 4.750517 4.103268 6.418390 6.715672 8.224630 8.358317 5.130739 2.724687 1.102984 6.103916 7.813664 8.922175 8.909698 4.392480 7.263071 7.640088 5.842626 7.791878 7.917147 8.768033 9.014133 8.650107 5.109419 1.796350 1.816450 0.000000 C13H17Cl2NO2 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 0 273.0505999999998 AuxInfo=1/0/N:15,18,12,16,13,14,7,8,10,9,11,6,17,1,2,5,4,3/E:(5,6)(7,8)(14,15)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:35ClClOO1NC3CCC3C3C3C3CCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s10;s9;s1s7;s2s8;s9;s11s12;s3s4s11;s3;s7;s7;s8;s8;s10;s12;s13;s13;s14;s14;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3161146 0.2064012 0.1511208 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= 11325 NPrTT= 55705 LenC2= 9865 LenP2D= 31019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.04D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 216 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1629.52206607054 -1629.48763502925 0.034431041282 -1629.67059712634 -0.182962097091 -1629.61868712748 0.051909998862 -1629.79632569049 -0.177638563010 -1629.80804107767 -0.011715387175 -1629.80881872100 -0.000777643333 -1629.80920002621 -0.000381305207 -1629.80921114347 -0.000011117266 -1629.80927319006 -0.000062046585 -1629.80927238839 0.000000801663 -1629.80927368492 -0.000001296524 -1629.80927365651 0.000000028405 -1629.80927377215 -0.000000115635 -1629.80927377756 -0.000000005412 -1629.80927377804 -0.000000000483 -1629.80927377812 -0.000000000080 -1629.80927377810 0.000000000020 -1629.80927378 18 1.623705499374e+03 -6.898844420552e+03 2.115904163776e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036377. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 4.17D+02 1.22D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.59D+02 3.10D+00. 105 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 6.20D-01 5.94D-02. 105 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 2.25D-04 1.44D-03. 72 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 3.80D-08 1.62D-05. 8 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 3.66D-12 1.54D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.51D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 502 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.194 5.509 203.858 11.821 10.555 120.911 392.331 -5.585 365.868 32.627 19.009 193.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2731.600S 2017-06-15T12:54:04.000+02:00 -100.69543 -100.69461 -18.80991 -18.76059 -14.03496 -10.03063 -9.96716 -9.96494 -9.96091 -9.95623 -9.95566 -9.95308 -9.93412 -9.93147 -9.91937 -9.91708 -9.91519 -9.90679 -9.17402 -9.17321 -6.99977 -6.99887 -6.98622 -6.98595 -6.98545 -6.98519 -1.00866 -0.93051 -0.88198 -0.79414 -0.78143 -0.77241 -0.72787 -0.69936 -0.69284 -0.67227 -0.64762 -0.63236 -0.58418 -0.58287 -0.56315 -0.54641 -0.51083 -0.48554 -0.46759 -0.45314 -0.43890 -0.43502 -0.42563 -0.42415 -0.42029 -0.40800 -0.39790 -0.39139 -0.38865 -0.37907 -0.37384 -0.36966 -0.36564 -0.35842 -0.35473 -0.35053 -0.33549 -0.32586 -0.32256 -0.31640 -0.30610 -0.26957 -0.26288 -0.26109 -0.26017 -0.25948 -0.25335 -0.23504 -0.23118 -0.18903 -0.08819 -0.05135 -0.04245 -0.02926 -0.00083 0.03744 0.05421 0.06623 0.07308 0.08441 0.09090 0.09313 0.09841 0.10417 0.11371 0.12636 0.12912 0.13310 0.14026 0.14475 0.15043 0.15646 0.15931 0.16640 0.16830 0.17080 0.18608 0.18934 0.19448 0.19843 0.21259 0.21739 0.22297 0.22358 0.23912 0.24176 0.25254 0.25620 0.26338 0.26849 0.27042 0.28214 0.29188 0.30384 0.30667 0.31208 0.32187 0.33483 0.33661 0.34600 0.35250 0.35761 0.36884 0.36991 0.37932 0.38134 0.38931 0.39575 0.40532 0.42074 0.42685 0.43077 0.44043 0.45491 0.46249 0.47122 0.47454 0.48569 0.49935 0.53002 0.55374 0.55680 0.56018 0.61192 0.61848 0.62938 0.64110 0.64468 0.66724 0.68242 0.69639 0.70396 0.70646 0.71018 0.71837 0.73043 0.74861 0.77625 0.80871 0.82037 0.82459 0.84095 0.85286 0.86363 0.87536 0.88652 0.90642 0.93215 0.94403 0.95899 0.96538 0.97584 0.98972 1.01156 1.03801 1.04145 1.05739 1.06011 1.06975 1.08468 1.09463 1.11423 1.12294 1.13570 1.15401 1.16621 1.18590 1.20366 1.21797 1.24040 1.27696 1.33395 1.37875 1.42440 1.46607 1.54833 1.66403 1.73734 5.89772 5.89858 5.89974 5.90227 5.91768 5.92008 8.65486 8.68506 22.28357 22.47752 22.48315 22.50148 22.50518 22.55957 22.58545 22.61082 22.61626 22.63076 22.68390 22.72029 22.78967 31.55212 41.50616 41.55336 217.52814 217.56366 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O O N 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 -0.057432 -0.061615 -0.294355 -0.251583 -0.217253 0.304596 -0.402649 -0.364196 0.331125 -0.455545 0.264526 -0.369263 -0.587740 -0.584224 -0.834817 -0.395614 0.153674 -0.499868 0.260284 0.253492 0.238630 0.264992 0.270628 0.235689 0.266196 0.277077 0.282778 0.267151 0.236759 0.234936 0.242977 0.272291 0.242551 0.232127 0.243673 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 Cl Cl O O N C C C C C C C C C C C C C -0.057432 -0.061615 -0.294355 -0.251583 -0.217253 0.304596 0.111128 0.139426 0.331125 -0.184916 0.264526 -0.133574 -0.044467 -0.034295 -0.120146 -0.123323 0.153674 0.218483 0.00000 -2.49234326e-01 -8.39228205e-02 -3.21829327e-01 2.24193975e+02 5.50929074e+00 2.03858394e+02 1.18210098e+01 1.05551768e+01 1.20910690e+02 -9.6909 -4.7478 -0.3494 0.0010 0.0011 0.0013 15.1456 37.2635 38.8017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6969 37.2337 38.7841 44.5343 55.0794 81.4149 89.8222 102.6119 105.1303 127.8772 145.6255 179.3687 199.7695 203.5924 224.9392 246.2072 259.2954 292.7474 302.7828 322.6077 338.7750 365.9999 385.3586 431.4099 464.1276 509.2397 563.7418 578.6719 630.1744 676.0361 682.1823 713.4453 727.2987 732.0664 751.0222 774.6938 781.0327 847.6770 851.2843 907.3766 925.3366 971.2159 977.6370 994.2367 996.0988 1023.0778 1035.0909 1042.1813 1048.7398 1074.4565 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