Gaussian 09 GINC-KIMIK2067 CBGUSER 000278400 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 351.09949999999975 0 1 AuxInfo=1/0/N:24,18,21,22,19,20,12,14,15,23,17,11,9,13,10,8,16,2,1,7,6,5,4,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.1/rA:36ClClOOO1N2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s1s8;s10;s9;s3s6;s12s13;s7s11;s4s5s11;s3;s4;s17;s17;s19;s20;s2s21s22;s18;s12;s14;s15;s18;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13632.inp" -scrdir="/scratch/" chk=000278400.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 000278400 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 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 4 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 15 17 17 18 18 18 19 19 20 20 21 21 22 22 24 24 24 10 23 13 17 16 18 16 8 13 9 15 9 10 12 11 15 16 14 25 14 26 27 19 20 24 28 29 21 30 22 31 23 32 23 33 34 35 36 1.6928 1.7237 1.3703 1.4134 1.3759 1.474 1.2084 1.3883 1.3338 1.3874 1.3266 1.4259 1.439 1.4422 1.3822 1.4414 1.4815 1.3646 1.0947 1.4451 1.0901 1.104 1.4025 1.3973 1.5121 1.1037 1.1038 1.3952 1.089 1.3976 1.091 1.3997 1.0908 1.3983 1.0913 1.0972 1.0989 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 16 8 9 6 6 9 7 7 8 1 1 8 10 10 15 9 9 14 3 3 6 12 12 13 7 7 11 4 4 5 3 3 19 4 4 4 24 24 28 17 17 21 17 17 22 19 19 23 20 20 23 2 2 21 18 18 18 34 34 35 3 4 6 7 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 17 18 13 15 9 10 10 8 12 12 8 11 11 15 16 16 14 25 25 6 14 14 13 26 26 11 27 27 5 11 11 19 20 20 24 28 29 28 29 29 21 30 30 22 31 31 23 32 32 23 33 33 21 22 22 34 35 36 35 36 36 121.4783 116.4924 116.5718 118.2622 122.2261 119.7343 118.0396 122.2741 119.1919 118.534 119.2013 121.839 118.9597 118.9745 121.2656 119.7598 119.4657 118.1682 122.3661 121.7974 112.6714 125.5271 117.6742 123.4378 118.888 123.4894 117.7364 118.7741 121.5106 109.5787 128.9106 112.6901 123.74 123.2863 103.6221 107.5061 107.5407 113.8098 113.7888 110.0015 118.1925 120.2828 121.5242 117.9959 121.228 120.7667 118.9814 120.4746 120.5434 119.2138 120.2509 120.5353 118.7784 118.8939 122.3277 111.1318 111.5731 111.5206 107.8535 107.8381 106.7082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 13 13 18 18 16 16 16 13 13 8 8 15 15 9 9 6 6 10 10 6 6 9 9 7 7 8 8 1 1 8 8 10 10 16 16 10 10 15 15 9 9 25 25 3 3 6 6 3 3 20 20 3 3 19 19 4 4 4 28 28 28 29 29 29 17 17 30 30 17 17 31 31 19 19 32 32 20 20 33 33 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 13 13 17 17 16 16 18 18 18 8 8 13 13 9 9 15 15 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 14 19 20 5 11 24 28 29 9 10 3 14 8 12 11 27 7 12 7 12 1 11 1 11 14 25 14 25 15 16 15 16 7 27 7 27 4 5 4 5 13 26 13 26 12 26 12 26 21 30 21 30 22 31 22 31 34 35 36 34 35 36 34 35 36 23 32 23 32 23 33 23 33 2 22 2 22 2 21 2 21 -0.5417 -179.8455 138.1807 -47.7684 -0.0532 -179.9504 -179.5478 59.6554 -58.7589 -0.0319 179.9936 -178.8785 0.3321 0.0611 -179.8855 0.1201 -179.8661 179.8459 -0.2071 -0.1791 179.7678 0.0831 -179.9071 -179.8925 0.1173 -179.8912 0.1164 0.1602 -179.8323 -179.9419 0.1481 0.048 -179.862 -0.177 179.8091 179.7343 -0.2796 -176.2525 3.8601 3.8383 -176.0492 0.1037 -179.9713 -179.9041 0.0208 178.8972 -1.0312 -0.3757 179.6959 173.5525 -6.1764 -0.5297 179.7415 -173.2616 7.8505 0.1699 -178.7179 179.6004 -59.9842 59.2402 -63.961 56.4544 175.6789 63.1306 -176.4539 -57.2295 0.4629 -179.8293 -179.8119 -0.1041 0.2444 -179.6846 179.1375 -0.7914 179.8528 -0.0646 0.1452 -179.7721 179.7826 -0.3002 -0.2887 179.6285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 216 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 36 36 36 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= 15576 NPrTT= 79144 LenC2= 12081 LenP2D= 37201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.33D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00320 0.00424 0.00598 0.01017 0.01625 0.01664 0.01691 0.01806 0.01879 0.01912 0.01921 0.01986 0.02001 0.02049 0.02092 0.02107 0.02110 0.02119 0.02125 0.02131 0.02151 0.02179 0.02252 0.02513 0.03258 0.03365 0.03969 0.05461 0.05644 0.05758 0.05977 0.06292 0.11118 0.12811 0.14702 0.14949 0.15665 0.15886 0.15946 0.15998 0.16001 0.16018 0.16059 0.16120 0.17027 0.20141 0.21743 0.22056 0.22570 0.23261 0.23385 0.23944 0.24407 0.24607 0.24780 0.24949 0.25002 0.25051 0.25402 0.26441 0.27351 0.30109 0.31904 0.32403 0.33231 0.33262 0.33376 0.33684 0.33867 0.34030 0.34270 0.34631 0.34697 0.34715 0.34788 0.34834 0.34929 0.35571 0.36784 0.37395 0.38543 0.38687 0.39597 0.41116 0.41630 0.42076 0.42235 0.45321 0.45713 0.45933 0.46053 0.46739 0.47388 0.48548 0.50039 0.51408 0.56408 0.56947 0.58183 0.86304 1.51594 RFO step: Lambda=-6.62181278D-08. 1 2 0.00098955 0.00000075 0.00000061 0.00000034 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 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.40264 3.44653 2.62251 2.69423 2.64401 2.82946 2.36511 2.60878 2.52235 2.61304 2.53791 2.73242 2.71482 2.71555 2.65927 2.72671 2.83242 2.62200 2.06633 2.72160 2.06426 2.06552 2.67336 2.67437 2.88057 2.08844 2.08768 2.66183 2.06660 2.67284 2.05960 2.66451 2.06615 2.65730 2.06670 2.08844 2.08520 2.08473 2.21859 2.01888 2.06081 2.04367 2.13285 2.10287 2.04746 2.15195 2.08033 2.05089 2.04868 2.14320 2.09096 2.05118 2.16058 2.07100 2.09209 2.05791 2.13318 2.13441 1.97874 2.17003 2.05969 2.14386 2.07963 2.18113 2.04289 2.05916 2.14520 1.92560 2.21227 1.96015 2.20663 2.11640 1.86310 1.88669 1.88702 1.96831 1.96823 1.88729 2.09276 2.08030 2.11012 2.06914 2.10257 2.11147 2.07208 2.10445 2.10665 2.09232 2.08904 2.10183 2.07765 2.08187 2.12367 1.91309 1.93956 1.93679 1.88928 1.89049 1.89331 -0.00472 3.13727 3.13930 -0.00351 0.01171 -3.11447 -3.10496 1.05627 -0.98292 0.00083 3.14094 3.14146 -0.00058 0.00081 3.13644 0.00323 -3.13608 3.13558 -0.00014 -0.00457 -3.14029 -0.02147 -3.13574 3.11871 0.00444 -3.13681 0.00488 -0.00084 3.14085 -3.11364 0.05943 -0.00090 -3.11102 -0.00321 3.13608 3.10857 -0.03532 -2.78246 0.37528 0.39094 -2.73451 0.00108 -3.14126 -3.14061 0.00024 3.14080 -0.00007 -0.00038 -3.14125 3.14018 -0.00119 -0.00026 3.14155 -3.13952 0.00219 0.00075 -3.14072 3.13880 -1.05683 1.05149 -1.07497 1.01258 3.12090 1.06904 -3.12659 -1.01828 -0.00016 3.14154 3.14121 -0.00027 -0.00082 3.14073 3.14065 -0.00098 3.14155 0.00008 -0.00016 3.14156 -3.14104 0.00042 0.00059 -3.14113 0.00004 0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00007 -0.00007 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 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-0.00028 0.00187 0.00219 0.00215 0.00247 -0.00002 0.00006 -0.00009 -0.00001 -0.00005 -0.00013 0.00017 0.00009 -0.00007 -0.00002 -0.00005 0.00001 0.00007 0.00003 0.00004 0.00000 -0.00007 -0.00008 -0.00010 0.00008 0.00007 0.00006 0.00003 0.00002 0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00000 -0.00004 0.00005 0.00001 0.00005 0.00004 0.00001 0.00000 -0.00006 -0.00005 -0.00002 -0.00001 0.00010 -0.00001 -0.00007 -0.00004 -0.00001 0.00010 0.00011 -0.00001 0.00006 0.00004 0.00002 0.00004 -0.00003 -0.00002 -0.00006 -0.00015 -0.00011 -0.00001 0.00000 -0.00002 0.00000 0.00007 0.00000 -0.00003 0.00004 -0.00003 -0.00001 -0.00006 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00016 -0.00002 -0.00004 -0.00004 0.00003 0.00003 -0.00006 0.00006 -0.00004 -0.00001 0.00021 -0.00016 -0.00004 0.00014 0.00001 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00006 0.00007 0.00000 0.00020 -0.00017 -0.00003 0.00001 0.00001 -0.00002 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0.00002 0.00002 0.00005 -0.00005 -0.00002 -0.00008 -0.00016 -0.00008 0.00000 0.00000 -0.00002 0.00001 0.00007 0.00000 -0.00002 0.00005 -0.00003 -0.00002 -0.00005 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00010 -0.00001 -0.00005 -0.00004 0.00004 0.00002 -0.00006 0.00006 -0.00004 -0.00002 0.00029 -0.00024 -0.00005 0.00017 0.00000 -0.00019 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00008 0.00009 -0.00001 0.00028 -0.00025 -0.00004 0.00003 -0.00001 -0.00001 -0.00006 0.00031 -0.00005 0.00003 -0.00019 -0.00002 0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00004 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00000 0.00005 -0.00004 -0.00002 -0.00012 0.00004 0.00007 0.00003 0.00000 -0.00129 -0.00097 0.00076 0.00091 -0.00013 0.00047 -0.00033 -0.00050 -0.00061 -0.00004 0.00003 0.00009 -0.00025 0.00000 -0.00011 0.00002 -0.00015 0.00014 0.00026 0.00008 0.00019 -0.00008 -0.00025 -0.00002 -0.00019 -0.00008 -0.00003 -0.00019 -0.00014 0.00003 0.00049 0.00021 0.00067 -0.00013 0.00004 -0.00056 -0.00039 0.00173 0.00235 0.00218 0.00280 -0.00007 0.00000 -0.00012 -0.00005 -0.00001 -0.00008 0.00031 0.00024 0.00000 0.00008 -0.00015 -0.00007 -0.00004 0.00000 0.00013 0.00017 0.00031 0.00031 0.00026 0.00067 0.00067 0.00062 0.00052 0.00052 0.00047 0.00003 0.00008 -0.00006 -0.00001 0.00001 -0.00006 -0.00003 -0.00010 0.00008 0.00011 0.00003 0.00006 -0.00010 -0.00013 -0.00003 -0.00006 3.40275 3.44654 2.62245 2.69421 2.64397 2.82959 2.36520 2.60877 2.52240 2.61306 2.53793 2.73247 2.71477 2.71553 2.65919 2.72655 2.83234 2.62200 2.06633 2.72159 2.06427 2.06559 2.67336 2.67435 2.88062 2.08841 2.08766 2.66178 2.06661 2.67282 2.05960 2.66454 2.06616 2.65730 2.06671 2.08845 2.08521 2.08471 2.21868 2.01887 2.06076 2.04363 2.13289 2.10290 2.04740 2.15202 2.08029 2.05087 2.04897 2.14296 2.09091 2.05135 2.16059 2.07082 2.09210 2.05790 2.13319 2.13440 1.97874 2.17004 2.05971 2.14387 2.07960 2.18105 2.04299 2.05915 2.14548 1.92535 2.21223 1.96018 2.20662 2.11639 1.86304 1.88700 1.88697 1.96834 1.96804 1.88727 2.09277 2.08026 2.11015 2.06915 2.10260 2.11144 2.07210 2.10446 2.10662 2.09234 2.08901 2.10183 2.07765 2.08192 2.12362 1.91307 1.93944 1.93683 1.88935 1.89052 1.89332 -0.00601 3.13630 3.14006 -0.00260 0.01158 -3.11401 -3.10529 1.05577 -0.98354 0.00079 3.14097 3.14156 -0.00083 0.00081 3.13633 0.00325 -3.13623 3.13572 0.00011 -0.00449 -3.14010 -0.02155 -3.13599 3.11869 0.00425 -3.13689 0.00484 -0.00103 3.14071 -3.11361 0.05991 -0.00069 -3.11035 -0.00334 3.13612 3.10801 -0.03571 -2.78073 0.37763 0.39313 -2.73170 0.00102 -3.14126 -3.14072 0.00019 3.14079 -0.00015 -0.00007 -3.14101 3.14018 -0.00111 -0.00041 3.14148 -3.13956 0.00219 0.00088 -3.14056 3.13911 -1.05652 1.05175 -1.07430 1.01325 3.12152 1.06955 -3.12608 -1.01781 -0.00013 -3.14156 3.14116 -0.00028 -0.00081 3.14067 3.14062 -0.00108 -3.14156 0.00019 -0.00012 -3.14156 -3.14114 0.00029 0.00056 -3.14119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.005421 0.000990 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.228719e-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 1 2 3 3 4 4 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 15 17 17 18 18 18 19 19 20 20 21 21 22 22 24 24 24 10 23 13 17 16 18 16 8 13 9 15 9 10 12 11 15 16 14 25 14 26 27 19 20 24 28 29 21 30 22 31 23 32 23 33 34 35 36 1.8006 1.8238 1.3878 1.4257 1.3991 1.4973 1.2516 1.3805 1.3348 1.3828 1.343 1.4459 1.4366 1.437 1.4072 1.4429 1.4989 1.3875 1.0935 1.4402 1.0924 1.093 1.4147 1.4152 1.5243 1.1052 1.1048 1.4086 1.0936 1.4144 1.0899 1.41 1.0934 1.4062 1.0937 1.1052 1.1034 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 16 8 9 6 6 9 7 7 8 1 1 8 10 10 15 9 9 14 3 3 6 12 12 13 7 7 11 4 4 5 3 3 19 4 4 4 24 24 28 17 17 21 17 17 22 19 19 23 20 20 23 2 2 21 18 18 18 34 34 35 3 4 6 7 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 17 18 13 15 9 10 10 8 12 12 8 11 11 15 16 16 14 25 25 6 14 14 13 26 26 11 27 27 5 11 11 19 20 20 24 28 29 28 29 29 21 30 30 22 31 31 23 32 32 23 33 33 21 22 22 34 35 36 35 36 36 127.1157 115.6731 118.0759 117.0935 122.2033 120.4857 117.311 123.2978 119.1941 117.5073 117.3807 122.7965 119.8032 117.5241 123.7924 118.6597 119.8682 117.9096 122.2222 122.2926 113.3737 124.3337 118.0117 122.8343 119.154 124.9697 117.0491 117.9811 122.9108 110.3288 126.7536 112.3083 126.4308 121.2609 106.7478 108.0992 108.118 112.7759 112.7712 108.1336 119.9062 119.1926 120.9012 118.5531 120.4683 120.9785 118.7214 120.5762 120.7024 119.8813 119.6929 120.4258 119.0405 119.2824 121.6771 109.6118 111.1286 110.9697 108.248 108.317 108.479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 17 17 13 13 18 18 16 16 16 13 13 8 8 15 15 9 9 6 6 10 10 6 6 9 9 7 7 8 8 1 1 8 8 10 10 16 16 10 10 15 15 9 9 25 25 3 3 6 6 3 3 20 20 3 3 19 19 4 4 4 28 28 28 29 29 29 17 17 30 30 17 17 31 31 19 19 32 32 20 20 33 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 13 13 17 17 16 16 18 18 18 8 8 13 13 9 9 15 15 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 14 19 20 5 11 24 28 29 9 10 3 14 8 12 11 27 7 12 7 12 1 11 1 11 14 25 14 25 15 16 15 16 7 27 7 27 4 5 4 5 13 26 13 26 12 26 12 26 21 30 21 30 22 31 22 31 34 35 36 34 35 36 34 35 36 23 32 23 32 23 33 23 33 2 22 2 22 2 21 2 -0.2707 179.7525 179.8687 -0.2012 0.671 -178.4463 -177.9013 60.5197 -56.3174 0.0478 179.9626 179.9925 -0.0332 0.0464 179.7047 0.185 -179.6843 179.6555 -0.0082 -0.2619 -179.9256 -1.2299 -179.6647 178.6891 0.2542 -179.726 0.2793 -0.0479 179.9574 -178.3983 3.405 -0.0517 -178.2484 -0.1839 179.6843 178.1082 -2.0236 -159.4231 21.5019 22.3994 -156.6756 0.0621 -179.9809 -179.9434 0.0135 179.9543 -0.0043 -0.022 -179.9805 179.9192 -0.0684 -0.0151 179.9973 -179.8813 0.1255 0.0431 -179.9501 179.84 -60.5517 60.2459 -61.5915 58.0167 178.8144 61.2512 -179.1405 -58.3429 -0.0091 -180.0029 179.9782 -0.0155 -0.0471 179.9506 179.9461 -0.0562 -180.0027 0.0046 -0.009 -180.0017 -179.9686 0.0241 0.0338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 351.09949999999975 AuxInfo=1/0/N:24,18,21,22,19,20,12,14,15,23,17,11,9,13,10,8,16,2,1,7,6,5,4,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.1/rA:36ClClOOO1N2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s1s8;s10;s9;s3s6;s12s13;s7s11;s4s5s11;s3;s4;s17;s17;s19;s20;s2s21s22;s18;s12;s14;s15;s18;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.179186 0.000000 5.129596 5.862499 0.000000 4.412837 11.582898 8.346017 0.000000 2.807688 9.844407 7.652029 2.256378 0.000000 2.965957 6.651553 2.362771 6.024489 5.310288 0.000000 4.537586 10.365822 5.498262 3.983139 4.847512 3.736549 0.000000 2.704310 7.916841 3.599289 4.758396 4.400029 1.388277 2.463930 0.000000 4.012751 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6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 0.74383 1.22401 0.97496 1.00836 1.10377 0.89821 1.80129 1.78653 1.80080 0.22643 0.22784 0.22724 0.91661 0.72643 0.90100 0.83252 0.55697 0.91172 0.74381 1.22405 0.97427 1.01008 1.08662 0.92516 1.79523 1.79082 1.80302 0.22769 0.22786 0.22720 0.83060 0.77650 0.92818 0.79022 0.68981 0.95647 1.13224 0.85940 0.94130 0.89770 1.03653 1.14977 1.28243 0.20429 0.31773 0.45769 1.13235 0.85930 0.94743 0.89080 1.00113 1.18315 1.25562 0.15714 0.38281 0.47075 1.13246 0.85918 0.97390 0.84386 1.31035 1.08659 1.01242 0.42205 0.19610 0.36514 1.15965 0.83035 0.87828 0.74503 0.94995 1.11738 0.88866 -0.02508 0.18113 0.30354 1.15974 0.83027 0.88698 0.75599 0.95514 1.14445 0.83160 -0.04826 0.20592 0.28061 1.17430 0.81379 0.76159 0.32591 0.86529 0.92933 0.80751 0.07465 -0.09527 0.21070 1.17434 0.81391 0.76595 0.36427 0.87558 0.92699 0.79357 0.05673 -0.03146 0.21988 1.17434 0.81369 0.74342 0.74382 0.95375 0.84858 0.80369 0.04753 -0.00119 0.24592 1.17426 0.81381 0.74892 0.45049 0.91127 0.91318 0.81628 -0.25527 -0.09974 0.22356 1.17442 0.81400 0.76149 0.52531 0.93764 0.94592 0.72538 -0.02647 0.13677 0.20806 1.17440 0.81404 0.78526 0.29547 0.79019 0.93856 0.80317 0.01976 0.14390 0.18532 1.17435 0.81407 0.75563 0.54030 0.94919 0.91388 0.77037 0.03716 0.12367 0.22699 1.17441 0.81394 0.76495 0.58419 0.97190 0.87565 0.73685 0.19286 0.17334 0.19877 1.17446 0.81377 0.80032 0.18715 0.83977 0.90784 0.76052 0.06386 0.09599 0.16229 1.17441 0.81402 0.77551 0.29962 0.84968 0.79037 0.91083 0.01872 -0.04392 0.01131 1.17443 0.81419 0.75303 0.59281 0.77996 0.82482 0.97950 0.02445 0.07625 0.20289 1.17434 0.81407 0.75341 0.54092 0.85803 0.91615 0.86129 0.10326 0.17792 0.18500 1.17434 0.81407 0.75635 0.50915 0.89068 0.88338 0.86324 0.15497 0.03918 0.20707 1.17435 0.81409 0.75369 0.49778 0.88526 0.87914 0.86598 0.18129 -0.02167 0.14873 1.17435 0.81407 0.75281 0.51635 0.85285 0.91487 0.86205 0.02687 0.16252 0.11472 1.17437 0.81400 0.75470 0.60853 0.85266 0.83558 0.91217 0.07702 0.01329 0.12315 1.17419 0.81434 0.72687 0.67682 0.88332 0.91188 0.93829 0.14054 0.19083 0.22625 0.50911 0.21342 0.51027 0.21832 0.50597 0.20910 0.51336 0.25579 0.51317 0.25585 0.51265 0.22127 0.50984 0.21365 0.51318 0.22819 0.51246 0.22902 0.51054 0.27329 0.51041 0.25765 0.51018 0.25671 -1.8771 2.2645 0.0895 2.9427 -134.4241 -153.1558 -146.9692 13.7564 -4.6360 -3.5651 10.4256 -8.3061 -2.1195 13.7564 -4.6360 -3.5651 -342.4527 202.0111 -54.7958 -34.0384 27.3509 -33.9146 -29.7385 44.2044 -16.2464 -11.5058 -13254.2545 -3155.1112 -421.6652 945.1904 282.2870 341.9677 20.1034 596.2002 16.5596 -3003.0722 -2330.5694 -615.9609 -83.0771 241.4389 104.2220 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 0 351.09949999999975 AuxInfo=1/0/N:24,18,21,22,19,20,12,14,15,23,17,11,9,13,10,8,16,2,1,7,6,5,4,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.1/rA:36ClClOOO1N2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s1s8;s10;s9;s3s6;s12s13;s7s11;s4s5s11;s3;s4;s17;s17;s19;s20;s2s21s22;s18;s12;s14;s15;s18;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.572492 0.000000 5.133556 6.032115 0.000000 4.555229 12.097878 8.418279 0.000000 3.023416 10.476612 7.765465 2.329572 0.000000 2.993332 7.019385 2.384689 6.071939 5.407837 0.000000 4.666162 10.760405 5.545868 4.051980 4.883625 3.748129 0.000000 2.772247 8.300788 3.626056 4.813834 4.477324 1.380507 2.489585 0.000000 4.109534 9.484757 4.163672 4.899901 5.181673 2.474690 1.382760 1.445934 0.000000 1.800600 8.678126 4.829729 3.690753 3.061789 2.445811 2.866754 1.436620 2.461864 0.000000 2.822660 10.067145 6.068043 2.379346 2.461290 3.722491 2.471231 2.460442 2.800194 1.407227 0.000000 5.234212 9.470023 3.636842 6.291642 6.600765 2.847327 2.432167 2.464759 1.437005 3.764827 4.237018 0.000000 4.323874 7.047879 1.387771 7.132810 6.673283 1.334770 4.162401 2.328491 2.779655 3.650998 4.788856 2.424125 0.000000 5.334250 8.350180 2.363467 7.289603 7.250717 2.454440 3.696400 2.796936 2.444597 4.233077 5.059875 1.387504 1.440211 0.000000 4.135072 10.979090 6.298195 2.723762 3.685478 4.168494 1.343005 2.788257 2.325350 2.437001 1.442914 3.642505 4.923274 4.769905 0.000000 3.228348 10.791745 7.391047 1.399150 1.251560 5.008733 3.798422 3.865391 4.294498 2.563803 1.498852 5.731391 6.175645 6.544340 2.530427 0.000000 5.068540 4.615334 1.425726 8.940595 7.954170 2.961201 6.570329 4.339354 5.204674 5.265909 6.626496 4.926557 2.519218 3.741075 7.123206 7.789119 0.000000 5.503545 13.049545 9.786088 1.497287 2.744190 7.413548 5.529907 6.213615 6.385103 4.981460 3.766414 7.783749 8.536978 8.762789 4.200469 2.452486 10.207332 0.000000 6.435354 4.103895 2.359077 10.351189 9.350680 4.343247 7.846223 5.711190 6.465997 6.678976 8.033531 5.992366 3.697987 4.683088 8.480714 9.203622 1.414681 11.620411 0.000000 4.124401 4.117496 2.536134 8.377619 7.111400 2.901897 6.645237 4.201678 5.369798 4.763641 6.170517 5.466636 3.103739 4.518063 6.933636 7.135086 1.415217 9.523090 2.466183 0.000000 6.971765 2.794830 3.676632 11.179551 9.959255 5.359234 9.013274 6.738496 7.648516 7.526955 8.922085 7.304538 4.937421 6.034353 9.526543 9.964382 2.443863 12.360789 1.408582 2.851402 0.000000 4.922081 2.795083 3.786960 9.387401 7.899427 4.274899 7.993171 5.519467 6.749556 5.897105 7.294077 6.880890 4.507537 5.906353 8.184018 8.097687 2.432465 10.419611 2.825586 1.414405 2.459229 0.000000 6.305889 1.823827 4.209392 10.726152 9.291286 5.308859 9.056159 6.636067 7.748257 7.171839 8.577970 7.664671 5.240586 6.527858 9.374791 9.452643 2.791509 11.794763 2.425084 2.441241 1.409996 1.406182 0.000000 6.837355 14.375032 10.788713 2.425040 4.233499 8.464599 6.064057 7.190209 7.113482 6.104676 4.790021 8.428603 9.487092 9.532559 4.835760 3.723581 11.330122 1.524331 12.736812 10.747689 13.553643 11.710427 13.063719 0.000000 6.214781 10.477344 4.537247 6.673624 7.281947 3.940415 2.634331 3.450173 2.175224 4.632886 4.856879 1.093452 3.439629 2.176862 3.970024 6.308980 5.891165 8.158599 6.857663 6.522562 8.210916 7.934596 8.661553 8.635132 0.000000 6.364871 8.535203 2.543132 8.337573 8.341371 3.413876 4.609067 3.886777 3.456612 5.323351 6.138129 2.182208 2.190955 1.092361 5.766691 7.627288 3.962947 9.818944 4.603901 5.000827 6.008026 6.315498 6.721119 10.541548 2.562838 0.000000 5.000754 12.041686 7.369963 2.336958 3.907124 5.261495 2.081701 3.881269 3.310562 3.419029 2.180973 4.511151 5.988937 5.733013 1.093028 2.697692 8.215452 3.692441 9.569687 8.014591 10.619448 9.247551 10.454925 4.060900 4.641550 6.681289 0.000000 5.685461 13.186924 10.057924 2.119286 2.713448 7.683382 5.889776 6.508732 6.720595 5.251169 4.080027 8.122978 8.825332 9.082615 4.563534 2.715991 10.443849 1.105156 11.855185 9.724063 12.566390 10.585451 11.967779 2.202110 8.511770 10.142437 4.074401 0.000000 5.296396 12.699683 9.872843 2.119230 2.648424 7.505176 6.094832 6.418789 6.787802 5.098829 4.078849 8.204056 8.697353 9.069711 4.775320 2.685486 10.163148 1.104753 11.563182 9.368690 12.206214 10.157550 11.546147 2.201741 8.679529 10.142433 4.448246 1.789367 0.000000 7.218110 4.976891 2.515790 10.876769 10.050744 4.812456 8.033222 6.119369 6.655955 7.237700 8.533483 5.953985 3.897839 4.578104 8.813916 9.796744 2.169434 12.207879 1.093595 3.446812 2.182257 3.918946 3.426495 13.252175 6.692602 4.245684 9.885166 12.462959 12.219289 0.000000 3.039094 4.980332 2.822184 7.314209 6.024106 2.216990 5.847211 3.360059 4.659359 3.738313 5.143562 5.010563 2.868964 4.301177 5.998784 6.057320 2.180578 8.439681 3.452179 1.089891 3.941255 2.185252 3.434975 9.680099 6.099691 4.995861 7.063728 8.638495 8.286554 4.341635 0.000000 8.064011 2.927657 4.537650 12.261151 11.051609 6.391515 9.992115 7.771912 8.616957 8.603222 9.993638 8.170056 5.864599 6.850863 10.558879 11.053051 3.439189 13.450995 2.178616 3.944736 1.093358 3.448472 2.181231 14.635269 9.020461 6.689176 11.651631 13.657662 13.295801 2.526384 5.034602 0.000000 4.684467 2.924719 4.697443 9.230984 7.558303 4.733477 8.319681 5.832185 7.169938 5.946571 7.296104 7.494434 5.219303 6.653352 8.336476 7.911613 3.426417 10.138467 3.919210 2.174648 3.447441 1.093650 2.175096 11.485258 8.574949 7.174983 9.360699 10.270683 9.788374 5.012596 2.517180 4.347972 0.000000 7.627802 15.141500 11.795864 3.396822 4.871823 9.450132 7.154404 8.203194 8.187595 7.053721 5.775579 9.517370 10.512719 10.604940 5.909428 4.582540 12.279278 2.162368 13.688838 11.628464 14.454699 12.527461 13.899789 1.105157 9.734342 11.623343 5.141049 2.551386 2.548930 14.241474 10.550399 15.541529 12.233234 0.000000 7.229385 14.779482 10.849065 2.683873 4.680303 8.569934 5.794798 7.235931 6.970000 6.277016 4.888958 8.218288 9.504954 9.408759 4.653765 4.018600 11.499438 2.180312 12.900566 11.019730 13.795439 12.061289 13.390986 1.103439 8.308844 10.379926 3.720496 2.551229 3.116834 13.348589 9.967084 14.868921 11.910694 1.789597 0.000000 6.922511 14.341193 10.671543 2.678840 4.639307 8.404506 5.997075 7.149077 7.028650 6.144413 4.882291 8.292223 9.380059 9.390035 4.855713 3.993292 11.239146 2.178130 12.626745 10.701768 13.462355 11.682128 13.010009 1.103194 8.474526 10.373639 4.120957 3.115556 2.550393 13.115236 9.658051 14.531392 11.492300 1.790178 1.790609 0.000000 0.4071223 0.0821448 0.0687519 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= 252 252 252 252 252 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 15576 NPrTT= 79144 LenC2= 11914 LenP2D= 36630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.33D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 251 251 251 251 251 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1908.46963278465 -1908.46555630627 0.004076478375 -1908.70898498763 -0.243428681360 -1908.68554487905 0.023440108585 -1908.83695819117 -0.151413312122 -1908.84534652440 -0.008388333226 -1908.84705739732 -0.001710872926 -1908.84751391406 -0.000456516736 -1908.84754479365 -0.000030879586 -1908.84750975755 0.000035036091 -1908.84751465775 -0.000004900200 -1908.84751010961 0.000004548144 -1908.84751748324 -0.000007373634 -1908.84751763253 -0.000000149284 -1908.84751763954 -0.000000007013 -1908.84751763975 -0.000000000208 -1908.84751763977 -0.000000000023 -1908.84751763976 0.000000000012 -1908.84751764 18 1.902813555336e+03 -8.789703477582e+03 2.829711277621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257182 IEndB= 257182 NGot= 402653184 MDV= 402491323 LenX= 402491323 LenY= 402412482 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. -7.38496265e-01 8.90913601e-01 3.52224821e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.030820624 -0.043772712 -0.002520739 0.029173366 -0.036833336 -0.002662141 0.003717353 0.002427132 0.000438181 -0.009579607 0.015017395 -0.000573263 0.017974740 -0.066640413 0.003116268 -0.004071518 0.004015949 0.000159600 0.006190324 0.017379922 -0.000534373 0.010493389 -0.005702434 -0.001159109 -0.008721900 0.007327637 0.000655324 -0.000231933 0.038181999 0.000281871 -0.015342688 0.005182713 0.001063185 -0.022041164 0.001201586 0.001877330 -0.011693294 0.009204914 0.002200504 0.016471428 -0.007015016 -0.001149411 -0.009145048 -0.007972215 0.000867648 -0.014463656 0.050704574 -0.001623000 0.003230124 0.009712519 -0.005709959 0.000741256 0.002167053 -0.000174269 -0.000206243 -0.000122056 0.001027924 -0.006567983 0.000677873 0.006535343 0.005407703 0.000377531 -0.006575428 -0.002483881 -0.004001304 0.004536253 -0.014373031 0.018645796 0.000984545 -0.009617535 0.000916917 0.000115563 -0.000755239 -0.001301447 0.000028483 0.001201863 0.000907924 -0.000158476 0.007811773 -0.001212101 -0.000616627 -0.002484821 -0.003358389 -0.000845251 -0.002394619 -0.003113338 0.001421207 -0.000306527 0.002649303 -0.000619254 0.000587985 0.000136164 -0.000452087 0.001740807 -0.000883589 -0.001042126 0.000330524 -0.001448510 0.000738831 -0.003789728 -0.003813508 0.000333665 0.001277702 0.000433805 0.003884828 0.001099454 -0.000078339 -0.003851040 0.066640413 0.012806180 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1908.86913590132 -1908.86916897767 -0.000033076353 -1908.86916908412 -0.000000106453 -1908.86916913916 -0.000000055035 -1908.86916921309 -0.000000073935 -1908.86916921694 -0.000000003847 -1908.86916921743 -0.000000000492 -1908.86916921753 -0.000000000093 -1908.86916921753 -0.000000000003 -1908.86916922 9 1.901675316299e+03 -8.707107904299e+03 2.788965238948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257182 IEndB= 257182 NGot= 402653184 MDV= 402491323 LenX= 402491323 LenY= 402412482 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.722932 -100.704395 -18.835841 -18.818123 -18.774129 -14.029010 -14.026654 -10.047501 -10.031761 -10.004546 -9.988311 -9.986472 -9.976740 -9.971480 -9.967307 -9.965226 -9.964175 -9.949921 -9.949046 -9.929956 -9.927468 -9.927020 -9.920034 -9.904503 -9.201683 -9.183406 -7.027908 -7.014248 -7.012305 -7.009178 -6.995433 -6.995095 -1.021752 -1.020640 -0.943252 -0.914581 -0.883981 -0.821319 -0.815038 -0.771304 -0.763427 -0.744507 -0.731076 -0.710016 -0.699679 -0.684100 -0.642005 -0.621888 -0.598191 -0.579740 -0.573988 -0.556576 -0.546788 -0.520909 -0.508649 -0.497302 -0.476775 -0.464229 -0.447974 -0.444553 -0.437376 -0.432077 -0.428311 -0.416193 -0.411463 -0.405016 -0.402319 -0.397322 -0.384122 -0.382743 -0.372476 -0.367147 -0.359484 -0.357146 -0.353375 -0.345022 -0.339981 -0.333013 -0.325007 -0.316477 -0.315257 -0.289150 -0.287430 -0.285341 -0.271075 -0.268302 -0.261413 -0.257346 -0.247930 -0.245004 -0.236362 -0.221555 -0.211836 -0.125932 -0.094466 -0.062567 -0.055274 -0.050253 -0.033127 -0.030916 -0.015816 0.024207 0.044255 0.047282 0.079236 0.085724 0.092848 0.096223 0.100019 0.111103 0.124977 0.131293 0.134928 0.137004 0.145245 0.146241 0.150216 0.154024 0.157250 0.160473 0.168585 0.180130 0.182666 0.186807 0.199687 0.207704 0.210583 0.220204 0.223736 0.223931 0.235631 0.235941 0.242007 0.251196 0.260321 0.261184 0.265083 0.272066 0.277703 0.284479 0.290816 0.297593 0.299624 0.309448 0.316728 0.320495 0.323381 0.327949 0.330814 0.331781 0.341100 0.342218 0.345638 0.351927 0.352322 0.358819 0.367332 0.368474 0.376953 0.380523 0.387632 0.388008 0.397963 0.402893 0.408273 0.413622 0.417017 0.427239 0.430776 0.443010 0.445632 0.452522 0.455464 0.462401 0.473900 0.478355 0.497136 0.500485 0.505392 0.520667 0.528482 0.562679 0.573535 0.593658 0.597576 0.602214 0.612061 0.620595 0.634411 0.637855 0.640475 0.660385 0.670463 0.675337 0.684059 0.693491 0.714351 0.724559 0.728537 0.743030 0.753051 0.762491 0.769804 0.784987 0.793064 0.806208 0.814687 0.834528 0.852915 0.858513 0.877605 0.887720 0.899734 0.918905 0.933670 0.941145 0.952812 0.962881 0.971560 0.980984 0.990045 1.000749 1.023072 1.037606 1.056203 1.062403 1.073337 1.078053 1.081965 1.088372 1.101697 1.114639 1.159340 1.170395 1.205826 1.228300 1.252131 1.275289 1.283931 1.302469 1.362333 1.412996 1.439408 1.485167 1.515152 1.660807 1.725254 1.754427 5.866588 5.873444 5.902991 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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 0.74385 1.22398 0.97523 1.00893 1.10164 0.91162 1.79992 1.78537 1.80166 0.22701 0.22850 0.22747 0.89299 0.70412 0.90827 0.85952 0.61048 0.93952 0.74383 1.22402 0.97457 1.01043 1.08775 0.92851 1.79371 1.79133 1.80251 0.22801 0.22818 0.22789 0.80832 0.77812 0.91427 0.78937 0.74430 0.98139 1.13225 0.85943 0.94021 0.89483 1.03491 1.16396 1.26021 0.20055 0.34106 0.46111 1.13241 0.85926 0.95105 0.90351 0.98896 1.18078 1.24145 0.17290 0.39600 0.45762 1.13256 0.85911 0.97885 0.86327 1.29673 1.06001 1.01190 0.43378 0.23222 0.34914 1.15962 0.83036 0.87643 0.74089 0.94790 1.12786 0.89002 -0.01290 0.20490 0.29343 1.15979 0.83023 0.89017 0.76976 0.95085 1.13261 0.83257 -0.03836 0.20826 0.27038 1.17431 0.81382 0.76232 0.31961 0.86839 0.92197 0.80914 0.07874 -0.09828 0.20437 1.17436 0.81390 0.76742 0.36963 0.87676 0.92087 0.79230 0.05502 -0.00607 0.21261 1.17450 0.81370 0.73882 0.80504 0.92772 0.80284 0.79822 0.02549 0.00400 0.23530 1.17431 0.81385 0.75032 0.46843 0.89914 0.90745 0.81050 -0.27408 -0.12435 0.21583 1.17443 0.81401 0.76148 0.53280 0.92582 0.94651 0.72820 -0.02062 0.13634 0.20555 1.17441 0.81407 0.78228 0.29570 0.78242 0.93471 0.80924 0.01980 0.08882 0.18117 1.17437 0.81408 0.75640 0.54947 0.93956 0.91281 0.76865 0.04863 0.12310 0.22861 1.17442 0.81394 0.76670 0.57568 0.96850 0.87085 0.74034 0.20236 0.16835 0.20760 1.17457 0.81381 0.79800 0.25784 0.82328 0.87384 0.76117 0.06782 0.09934 0.15660 1.17446 0.81403 0.77381 0.31700 0.86495 0.82048 0.84251 -0.11218 -0.04380 0.19938 1.17445 0.81421 0.75158 0.60028 0.77602 0.83070 0.96547 0.02706 0.10108 0.17925 1.17436 0.81409 0.75187 0.55774 0.89746 0.94658 0.77938 0.06473 0.17233 0.23847 1.17436 0.81405 0.75586 0.53704 0.97706 0.88258 0.76601 0.16333 -0.02863 0.23556 1.17438 0.81412 0.75451 0.51307 0.94744 0.89252 0.77683 0.16795 -0.08599 0.22697 1.17438 0.81407 0.75275 0.54098 0.89316 0.95047 0.77198 -0.07985 0.15915 0.22466 1.17450 0.81400 0.75034 0.64811 0.86164 0.83712 0.83609 -0.01861 -0.02830 0.24427 1.17421 0.81437 0.72590 0.68423 0.87367 0.91913 0.92943 0.13593 0.19798 0.21646 0.50921 0.21170 0.50900 0.21983 0.51096 0.20197 0.51269 0.25408 0.51220 0.25360 0.51086 0.22611 0.50162 0.16570 0.51114 0.22955 0.51069 0.23126 0.50681 0.27720 0.50864 0.26205 0.50836 0.25829 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 Cl Cl O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.049908 -0.056490 -0.288530 -0.283962 -0.217565 -0.058518 -0.006244 0.145596 0.023207 -0.325626 0.358600 -0.204520 0.117375 -0.315694 -0.488740 0.173736 0.349350 -0.220076 -0.397018 -0.277234 -0.181801 -0.201747 -0.119162 -0.671302 0.279082 0.271172 0.287071 0.233228 0.234198 0.263028 0.332680 0.259305 0.258047 0.215990 0.229314 0.233343 0.00000 -1.13273801e+00 1.14494122e+00 -2.25028837e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8791 2.9102 -0.5720 4.1335 -131.3876 -150.6264 -155.1942 19.1894 -2.5768 0.6969 14.3485 -4.8903 -9.4582 19.1894 -2.5768 0.6969 -381.4643 193.0274 -66.8195 -41.2710 60.2068 -6.8321 -59.0274 54.9073 -37.0894 -13.3623 -13860.9353 -3136.7990 -447.7215 1362.3053 535.6561 423.7887 97.0887 842.7182 101.6377 -3184.2879 -2664.5630 -660.4233 -43.5917 316.1417 113.4041 0 -1908.8691692 5.361E-9 1.95E-5 10.6677477,-3.6358347,-7.031913,14.2668188,-1.9158161,0.5181373 C01 [X(C17H12Cl2N2O3)] -1.132738 1.1449412 -0.2250288 @ 0.000002033 -0.000042153 0.000005312 0.000008258 0.000000102 -0.000002597 -0.000045576 -0.000014795 -0.000010336 0.000043166 0.000053582 -0.000021877 0.000027243 0.000006439 0.000023905 -0.000010715 -0.000017039 -0.000002403 0.000007320 -0.000013417 0.000008973 -0.000005043 0.000012938 -0.000002033 -0.000013198 0.000002079 0.000017069 0.000001719 0.000029471 -0.000025842 0.000015055 0.000033541 -0.000002215 -0.000008011 0.000000415 -0.000004528 0.000053207 0.000030716 0.000014421 -0.000010048 -0.000001680 0.000005045 -0.000005730 -0.000000989 -0.000011657 -0.000035995 -0.000063098 -0.000024905 -0.000013342 0.000004033 0.000012324 0.000026102 0.000005936 0.000067045 0.000038397 -0.000014730 -0.000008204 -0.000006593 0.000006354 0.000004233 -0.000021061 0.000045368 -0.000005115 0.000008063 0.000013840 -0.000010022 0.000000493 -0.000030264 0.000005112 -0.000026533 -0.000010315 -0.000027905 -0.000003531 -0.000001309 0.000005780 0.000004172 0.000000760 -0.000000559 -0.000012570 -0.000013183 0.000008997 -0.000020453 -0.000030836 -0.000013867 -0.000006954 0.000008473 -0.000009042 -0.000006726 0.000009905 0.000002995 0.000003832 0.000000150 -0.000001087 0.000005250 0.000002677 -0.000000630 -0.000002629 -0.000002247 -0.000001792 -0.000000274 -0.000005385 0.000000920 0.000015201 0.000001910 0.000005230 -0.000004529 -0.000007250 -0.000000745 351.09949999999975 AuxInfo=1/0/N:24,18,21,22,19,20,12,14,15,23,17,11,9,13,10,8,16,2,1,7,6,5,4,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.1/rA:36ClClOOO1N2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s1s8;s10;s9;s3s6;s12s13;s7s11;s4s5s11;s3;s4;s17;s17;s19;s20;s2s21s22;s18;s12;s14;s15;s18;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000278400 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H12Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.09949999999975 0 1 AuxInfo=1/0/N:24,18,21,22,19,20,12,14,15,23,17,11,9,13,10,8,16,2,1,7,6,5,4,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.1/rA:36ClClOOO1N2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s1s8;s10;s9;s3s6;s12s13;s7s11;s4s5s11;s3;s4;s17;s17;s19;s20;s2s21s22;s18;s12;s14;s15;s18;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15138.inp" -scrdir="/scratch/" chk=000278400-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 000278400 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 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000113 0.000041 0.117925 0.028527 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.158824e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2107.5981557647 280 648 280 93 93 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 36 36 36 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 0 351.09949999999975 AuxInfo=1/0/N:24,18,21,22,19,20,12,14,15,23,17,11,9,13,10,8,16,2,1,7,6,5,4,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.1/rA:36ClClOOO1N2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s1s8;s10;s9;s3s6;s12s13;s7s11;s4s5s11;s3;s4;s17;s17;s19;s20;s2s21s22;s18;s12;s14;s15;s18;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.572491 0.000000 5.133556 6.032114 0.000000 4.555229 12.097877 8.418279 0.000000 3.023417 10.476611 7.765465 2.329572 0.000000 2.993332 7.019385 2.384690 6.071938 5.407837 0.000000 4.666162 10.760405 5.545869 4.051979 4.883626 3.748129 0.000000 2.772247 8.300788 3.626057 4.813833 4.477324 1.380507 2.489585 0.000000 4.109534 9.484757 4.163672 4.899901 5.181673 2.474690 1.382760 1.445934 0.000000 1.800600 8.678125 4.829729 3.690753 3.061790 2.445810 2.866755 1.436619 2.461864 0.000000 2.822660 10.067144 6.068043 2.379346 2.461290 3.722490 2.471232 2.460442 2.800195 1.407227 0.000000 5.234213 9.470023 3.636842 6.291642 6.600766 2.847328 2.432167 2.464759 1.437006 3.764827 4.237019 0.000000 4.323874 7.047879 1.387772 7.132809 6.673283 1.334770 4.162401 2.328491 2.779654 3.650997 4.788856 2.424125 0.000000 5.334250 8.350180 2.363468 7.289602 7.250718 2.454441 3.696400 2.796936 2.444596 4.233076 5.059875 1.387504 1.440211 0.000000 4.135072 10.979089 6.298195 2.723761 3.685478 4.168494 1.343005 2.788257 2.325350 2.437001 1.442914 3.642505 4.923274 4.769905 0.000000 3.228348 10.791744 7.391047 1.399150 1.251560 5.008733 3.798422 3.865391 4.294498 2.563803 1.498852 5.731392 6.175644 6.544340 2.530427 0.000000 5.068539 4.615334 1.425726 8.940594 7.954170 2.961201 6.570329 4.339353 5.204673 5.265908 6.626495 4.926557 2.519218 3.741075 7.123205 7.789119 0.000000 5.503545 13.049545 9.786088 1.497287 2.744190 7.413547 5.529907 6.213615 6.385103 4.981460 3.766413 7.783749 8.536977 8.762788 4.200469 2.452485 10.207332 0.000000 6.435354 4.103895 2.359077 10.351188 9.350680 4.343247 7.846223 5.711190 6.465997 6.678976 8.033531 5.992366 3.697988 4.683088 8.480714 9.203622 1.414681 11.620410 0.000000 4.124401 4.117496 2.536134 8.377619 7.111401 2.901897 6.645237 4.201678 5.369798 4.763641 6.170517 5.466636 3.103739 4.518064 6.933636 7.135086 1.415216 9.523089 2.466182 0.000000 6.971765 2.794830 3.676632 11.179551 9.959255 5.359234 9.013275 6.738496 7.648516 7.526955 8.922085 7.304538 4.937422 6.034354 9.526544 9.964382 2.443863 12.360789 1.408582 2.851402 0.000000 4.922081 2.795082 3.786960 9.387401 7.899427 4.274900 7.993171 5.519467 6.749556 5.897105 7.294077 6.880891 4.507537 5.906354 8.184018 8.097687 2.432466 10.419611 2.825586 1.414405 2.459229 0.000000 6.305890 1.823826 4.209393 10.726152 9.291287 5.308859 9.056160 6.636067 7.748258 7.171839 8.577970 7.664672 5.240587 6.527859 9.374791 9.452643 2.791510 11.794763 2.425084 2.441242 1.409996 1.406182 0.000000 6.837355 14.375032 10.788713 2.425041 4.233499 8.464598 6.064056 7.190209 7.113482 6.104676 4.790021 8.428603 9.487091 9.532559 4.835760 3.723581 11.330122 1.524331 12.736811 10.747689 13.553643 11.710428 13.063719 0.000000 6.214781 10.477343 4.537247 6.673623 7.281946 3.940415 2.634330 3.450173 2.175224 4.632885 4.856878 1.093452 3.439629 2.176862 3.970024 6.308980 5.891165 8.158598 6.857663 6.522562 8.210916 7.934596 8.661554 8.635131 0.000000 6.364871 8.535204 2.543132 8.337572 8.341372 3.413877 4.609068 3.886777 3.456612 5.323351 6.138129 2.182207 2.190956 1.092361 5.766691 7.627288 3.962947 9.818944 4.603902 5.000827 6.008027 6.315498 6.721120 10.541548 2.562839 0.000000 5.000755 12.041686 7.369964 2.336958 3.907124 5.261496 2.081701 3.881269 3.310563 3.419030 2.180974 4.511151 5.988937 5.733013 1.093029 2.697692 8.215452 3.692441 9.569687 8.014592 10.619449 9.247552 10.454926 4.060899 4.641549 6.681290 0.000000 5.685461 13.186924 10.057925 2.119286 2.713448 7.683381 5.889776 6.508732 6.720596 5.251169 4.080027 8.122979 8.825331 9.082615 4.563534 2.715992 10.443849 1.105156 11.855185 9.724063 12.566390 10.585452 11.967779 2.202110 8.511769 10.142437 4.074401 0.000000 5.296396 12.699683 9.872843 2.119230 2.648424 7.505176 6.094832 6.418789 6.787802 5.098830 4.078848 8.204057 8.697353 9.069711 4.775320 2.685486 10.163148 1.104753 11.563181 9.368690 12.206214 10.157550 11.546148 2.201741 8.679528 10.142433 4.448246 1.789366 0.000000 7.218110 4.976891 2.515789 10.876768 10.050744 4.812456 8.033222 6.119369 6.655954 7.237699 8.533483 5.953985 3.897839 4.578104 8.813916 9.796744 2.169434 12.207878 1.093595 3.446811 2.182257 3.918946 3.426496 13.252175 6.692601 4.245684 9.885166 12.462959 12.219289 0.000000 3.039094 4.980332 2.822185 7.314208 6.024106 2.216990 5.847211 3.360058 4.659359 3.738312 5.143562 5.010563 2.868964 4.301177 5.998784 6.057320 2.180578 8.439680 3.452179 1.089892 3.941255 2.185253 3.434976 9.680098 6.099690 4.995861 7.063728 8.638495 8.286554 4.341635 0.000000 8.064011 2.927657 4.537650 12.261151 11.051609 6.391516 9.992116 7.771912 8.616958 8.603222 9.993639 8.170056 5.864599 6.850865 10.558879 11.053051 3.439190 13.450995 2.178617 3.944736 1.093358 3.448472 2.181231 14.635269 9.020462 6.689177 11.651632 13.657663 13.295801 2.526385 5.034602 0.000000 4.684466 2.924719 4.697443 9.230983 7.558304 4.733477 8.319682 5.832185 7.169938 5.946571 7.296104 7.494434 5.219304 6.653352 8.336476 7.911612 3.426417 10.138467 3.919210 2.174649 3.447442 1.093651 2.175097 11.485258 8.574949 7.174984 9.360700 10.270683 9.788374 5.012596 2.517181 4.347972 0.000000 7.627802 15.141499 11.795864 3.396822 4.871823 9.450132 7.154404 8.203194 8.187595 7.053721 5.775579 9.517370 10.512718 10.604939 5.909427 4.582540 12.279278 2.162368 13.688837 11.628464 14.454700 12.527461 13.899789 1.105157 9.734341 11.623342 5.141048 2.551386 2.548930 14.241474 10.550399 15.541529 12.233233 0.000000 7.229386 14.779482 10.849065 2.683873 4.680303 8.569934 5.794797 7.235931 6.970001 6.277017 4.888959 8.218288 9.504954 9.408759 4.653765 4.018601 11.499438 2.180313 12.900566 11.019731 13.795439 12.061290 13.390987 1.103439 8.308844 10.379926 3.720495 2.551229 3.116835 13.348589 9.967084 14.868922 11.910694 1.789597 0.000000 6.922511 14.341193 10.671544 2.678840 4.639306 8.404506 5.997075 7.149077 7.028650 6.144414 4.882290 8.292223 9.380059 9.390034 4.855713 3.993292 11.239146 2.178129 12.626745 10.701768 13.462355 11.682128 13.010009 1.103194 8.474526 10.373638 4.120957 3.115556 2.550393 13.115235 9.658050 14.531392 11.492299 1.790178 1.790610 0.000000 C17H12Cl2N2O3 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 0 351.09949999999975 AuxInfo=1/0/N:24,18,21,22,19,20,12,14,15,23,17,11,9,13,10,8,16,2,1,7,6,5,4,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.1/rA:36ClClOOO1N2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s1s8;s10;s9;s3s6;s12s13;s7s11;s4s5s11;s3;s4;s17;s17;s19;s20;s2s21s22;s18;s12;s14;s15;s18;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4071223 0.0821448 0.0687519 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= 15576 NPrTT= 79144 LenC2= 11914 LenP2D= 36630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.33D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 251 251 251 251 251 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1908.50453284056 -1908.33003726493 0.174495575634 -1908.64625842926 -0.316221164334 -1908.73246772974 -0.086209300482 -1908.85056170881 -0.118093979066 -1908.86485319737 -0.014291488562 -1908.86828280076 -0.003429603386 -1908.86898051560 -0.000697714843 -1908.86909038544 -0.000109869843 -1908.86909642776 -0.000006042317 -1908.86917024744 -0.000073819675 -1908.86917455835 -0.000004310917 -1908.86917031735 0.000004240999 -1908.86917627031 -0.000005952953 -1908.86917645505 -0.000000184741 -1908.86917645956 -0.000000004511 -1908.86917646056 -0.000000001001 -1908.86917646060 -0.000000000042 -1908.86917646064 -0.000000000035 -1908.86917646 19 1.901674955637e+03 -8.707106791753e+03 2.788964503890e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257638 IEndB= 257638 NGot= 402653184 MDV= 402490867 LenX= 402490867 LenY= 402412026 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652540 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= 650000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 1.02D+03 1.37D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 3.04D+02 3.27D+00. 108 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 2.02D+00 1.60D-01. 108 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.89D-03 3.83D-03. 98 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 6.98D-07 6.01D-05. 28 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 7.72D-11 8.06D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 1.01D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 561 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.904 5.590 263.156 -2.772 4.395 94.921 708.268 11.292 578.378 -8.210 20.711 148.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4225.700S 2018-03-25T14:27:09.000+02:00 -100.72296 -100.70441 -18.83585 -18.81812 -18.77413 -14.02901 -14.02666 -10.04750 -10.03176 -10.00456 -9.98832 -9.98647 -9.97674 -9.97149 -9.96730 -9.96523 -9.96418 -9.94993 -9.94905 -9.92996 -9.92748 -9.92703 -9.92004 -9.90450 -9.20171 -9.18342 -7.02793 -7.01427 -7.01233 -7.00919 -6.99544 -6.99511 -1.02176 -1.02064 -0.94325 -0.91458 -0.88398 -0.82133 -0.81504 -0.77131 -0.76343 -0.74451 -0.73108 -0.71002 -0.69968 -0.68410 -0.64201 -0.62189 -0.59819 -0.57974 -0.57399 -0.55658 -0.54679 -0.52092 -0.50865 -0.49730 -0.47678 -0.46423 -0.44797 -0.44455 -0.43738 -0.43208 -0.42831 -0.41620 -0.41146 -0.40502 -0.40232 -0.39732 -0.38412 -0.38275 -0.37248 -0.36715 -0.35948 -0.35715 -0.35338 -0.34503 -0.33999 -0.33301 -0.32501 -0.31647 -0.31526 -0.28916 -0.28744 -0.28535 -0.27108 -0.26830 -0.26141 -0.25735 -0.24793 -0.24500 -0.23636 -0.22156 -0.21184 -0.12594 -0.09447 -0.06257 -0.05528 -0.05025 -0.03313 -0.03092 -0.01583 0.02421 0.04426 0.04728 0.07924 0.08572 0.09284 0.09622 0.10002 0.11109 0.12498 0.13130 0.13493 0.13701 0.14525 0.14624 0.15022 0.15403 0.15725 0.16047 0.16859 0.18013 0.18268 0.18681 0.19969 0.20770 0.21058 0.22020 0.22374 0.22396 0.23562 0.23595 0.24199 0.25120 0.26023 0.26116 0.26505 0.27206 0.27770 0.28447 0.29080 0.29758 0.29963 0.30947 0.31672 0.32055 0.32336 0.32796 0.33083 0.33178 0.34104 0.34221 0.34560 0.35195 0.35232 0.35880 0.36733 0.36846 0.37697 0.38046 0.38762 0.38802 0.39795 0.40287 0.40826 0.41361 0.41702 0.42727 0.43077 0.44301 0.44563 0.45258 0.45548 0.46242 0.47392 0.47836 0.49713 0.50048 0.50539 0.52065 0.52848 0.56267 0.57355 0.59368 0.59760 0.60224 0.61205 0.62068 0.63439 0.63784 0.64047 0.66039 0.67048 0.67537 0.68405 0.69351 0.71439 0.72456 0.72855 0.74305 0.75312 0.76249 0.76980 0.78497 0.79309 0.80618 0.81467 0.83456 0.85292 0.85851 0.87759 0.88770 0.89974 0.91890 0.93366 0.94112 0.95281 0.96288 0.97154 0.98100 0.98998 1.00076 1.02304 1.03759 1.05621 1.06241 1.07334 1.07809 1.08205 1.08837 1.10165 1.11466 1.15933 1.17037 1.20580 1.22826 1.25213 1.27528 1.28391 1.30248 1.36230 1.41301 1.43939 1.48517 1.51515 1.66081 1.72530 1.75444 5.86658 5.87347 5.90299 5.90511 5.90864 5.95157 8.80254 8.87518 22.23935 22.27417 22.42326 22.47850 22.48405 22.49926 22.51967 22.55788 22.57254 22.58991 22.60649 22.60822 22.63623 22.67524 22.69861 22.74087 22.75940 31.53208 31.53788 41.49607 41.52288 41.53876 217.70368 217.78716 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 Cl Cl O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.049986 -0.056489 -0.288557 -0.284011 -0.217601 -0.058587 -0.006274 0.145809 0.023313 -0.325726 0.358487 -0.204500 0.117333 -0.315733 -0.488775 0.173868 0.349278 -0.220029 -0.396976 -0.277288 -0.181816 -0.201726 -0.119218 -0.671319 0.279075 0.271180 0.287109 0.233209 0.234172 0.263032 0.332739 0.259336 0.258064 0.215993 0.229304 0.233340 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O O N N C C C C C C C C C C C C C C C C C 0.049986 -0.056489 -0.288557 -0.284011 -0.217601 -0.058587 -0.006274 0.145809 0.023313 -0.325726 0.358487 0.074575 0.117333 -0.044553 -0.201666 0.173868 0.349278 0.247352 -0.133944 0.055451 0.077520 0.056337 -0.119218 0.007317 0.00000 1.14328876e+00 1.12498704e+00 2.68238816e-01 4.14904443e+02 5.59006687e+00 2.63155515e+02 -2.77213641e+00 4.39502491e+00 9.49206037e+01 -1.4861 -0.0016 -0.0014 -0.0011 4.2123 5.0061 19.9245 29.8909 34.8556 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7510 29.8763 34.8413 41.5698 48.8679 65.9299 83.1819 90.1163 127.7261 134.9565 153.7514 175.5037 195.4914 208.9688 240.1239 262.6082 269.5166 282.8903 312.4646 329.9112 335.4257 343.9511 380.1305 413.8604 416.4222 430.8171 443.4878 498.4269 525.8234 551.4719 569.5068 584.0456 584.4320 619.0644 639.1884 669.6252 672.8954 697.3735 723.7432 737.1460 781.9210 799.8896 805.0534 807.0263 817.2131 820.5968 841.2917 846.7049 861.0528 945.6532 950.0220 966.7790 983.0837 983.2946 983.9776 994.7864 1025.9777 1068.1940 1099.9788 1102.8483 1112.4119 1124.5541 1135.6888 1145.2207 1177.8397 1198.3036 1213.8789 1249.9741 1252.8778 1284.0441 1289.2619 1338.3655 1351.4640 1360.3536 1373.0885 1395.5203 1403.1162 1407.0105 1416.7855 1457.6203 1461.9489 1464.1665 1473.6245 1486.2913 1511.3690 1564.9279 1579.8304 1593.3375 1601.5368 1626.4277 2997.3904 3011.9751 3071.2433 3093.8677 3109.1231 3161.8468 3167.8461 3168.9294 3173.4649 3181.2365 3190.6288 3202.0097 6.6013 7.7372 4.1202 8.7546 7.6617 2.9570 5.0751 3.8451 4.6100 4.3561 9.5427 8.8331 8.4014 7.1010 1.5228 6.8888 4.5113 5.7564 6.8003 5.3796 7.9412 7.5478 4.6552 10.2188 3.1693 5.6450 5.4643 2.9364 5.7778 7.7504 5.5454 6.5113 9.1739 7.2992 7.3888 7.6305 5.7538 3.9238 8.3066 7.0337 7.3961 1.1333 4.0605 8.2741 4.2318 1.3690 1.3830 1.8465 6.3430 1.4441 1.3360 5.9010 4.7759 1.3417 1.3047 4.1916 2.6403 2.4953 1.5664 1.3020 2.2970 5.3801 1.4689 2.1809 1.4302 4.4598 2.7109 1.1351 3.0900 1.3304 2.9677 5.8141 2.2431 1.5955 6.9582 3.9583 1.2669 3.4809 8.2761 3.7035 2.3689 1.0400 1.0629 1.0678 7.7305 8.5414 7.2737 7.5237 7.1412 12.0170 1.0360 1.0583 1.1066 1.0985 1.1027 1.0887 1.0917 1.0893 1.0918 1.0978 1.0995 1.0953 0.0015 0.0041 0.0029 0.0089 0.0108 0.0076 0.0207 0.0184 0.0443 0.0467 0.1329 0.1603 0.1892 0.1827 0.0517 0.2799 0.1931 0.2714 0.3912 0.3450 0.5264 0.5261 0.3963 1.0312 0.3238 0.6173 0.6332 0.4298 0.9412 1.3887 1.0597 1.3086 1.8462 1.6481 1.7786 2.0159 1.5350 1.1243 2.5635 2.2519 2.6643 0.4272 1.5505 3.1750 1.6651 0.5431 0.5767 0.7799 2.7708 0.7609 0.7104 3.2496 2.7195 0.7643 0.7442 2.4439 1.6375 1.6776 1.1167 0.9330 1.6747 4.0087 1.1162 1.6852 1.1690 3.7731 2.3535 1.0449 2.8578 1.2924 2.9064 6.1359 2.4139 1.7396 7.7293 4.5419 1.4695 4.0601 9.7878 4.6361 2.9831 1.3137 1.3599 1.3898 10.4040 12.3245 10.6961 11.2537 10.7918 18.7291 5.4838 5.6569 6.1497 6.1952 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