Gaussian 09 GINC-KIMIK2025 CBGUSER 000152492 EM64L-G09RevD.01 2-Sep-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 228.46199999999988 0 1 AuxInfo=1/0/N:12,7,8,5,13,11,9,10,6,3,1,2,4/rA:31ClClClNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s6;s2s8;s4;s10;s3s11;s6;s5;s5;s7;s7;s8;s8;s4;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2305.inp" -scrdir="/scratch/" chk=000152492.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 000152492 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 35 35 35 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 9 10 13 6 11 21 6 7 15 16 9 14 8 17 18 10 19 20 22 23 12 24 13 25 26 27 28 29 30 31 1.7824 1.7898 1.7798 1.4665 1.4532 1.0199 1.5428 1.5366 1.0956 1.0978 1.5352 1.0981 1.5332 1.0935 1.0962 1.535 1.0978 1.0973 1.0945 1.0956 1.5241 1.0953 1.5208 1.0933 1.097 1.0953 1.0956 1.0953 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 6 6 6 7 7 15 4 4 4 5 5 9 5 5 5 8 8 17 7 7 7 10 10 19 1 1 1 6 6 22 2 2 2 8 8 12 4 4 4 13 13 25 10 10 10 27 27 28 3 3 3 11 11 30 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 21 21 7 15 16 15 16 16 5 9 14 9 14 14 8 17 18 17 18 18 10 19 20 19 20 20 6 22 23 22 23 23 8 12 24 12 24 24 13 25 26 25 26 26 27 28 29 28 29 29 11 30 31 30 31 31 110.5821 109.6909 109.7576 115.9082 111.2991 108.7234 109.7427 107.495 102.7744 110.4222 107.6188 109.4859 112.0917 108.7438 108.4317 113.2957 108.3144 109.8928 109.6813 108.4456 107.026 113.2067 109.0385 108.944 109.7419 109.0831 106.6113 112.0506 107.7225 106.4409 112.6173 110.3958 107.3039 111.0481 108.836 106.6333 111.1172 109.7232 109.367 110.0003 112.0578 110.575 105.9917 109.7556 108.3383 111.0329 111.5837 110.5838 108.0704 107.5697 107.843 110.2846 107.4789 107.5138 111.4324 111.4326 108.5331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 21 21 21 6 6 6 21 21 21 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 4 4 4 5 5 5 14 14 14 5 5 5 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 2 2 2 8 8 8 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 9 14 5 9 14 13 25 26 13 25 26 4 9 14 4 9 14 4 9 14 8 17 18 8 17 18 8 17 18 1 22 23 1 22 23 1 22 23 10 19 20 10 19 20 10 19 20 2 12 24 2 12 24 2 12 24 27 28 29 27 28 29 27 28 29 3 30 31 3 30 31 3 30 31 -59.5804 177.7828 60.1203 179.2278 56.591 -61.0715 -179.8417 62.5246 -58.4533 -58.6895 -176.3231 62.699 -60.7586 59.2216 179.0939 65.5724 -174.4473 -54.5751 178.0749 -61.9448 57.9274 176.9592 -61.1186 55.4823 49.8472 171.7695 -71.6297 -61.2186 60.7036 177.3045 -179.0884 59.274 -60.6384 59.3095 -62.3281 177.7594 -60.7448 177.6175 57.7051 179.225 56.7634 -59.2245 58.0696 -64.3921 179.6201 -58.4892 179.0492 63.0613 -58.0251 -179.3219 59.6067 64.0444 -57.2524 -178.3238 -179.4974 59.2059 -61.8656 58.7217 -61.9091 178.0542 -178.694 60.6752 -59.3615 -57.4136 -178.0444 61.9189 -179.3276 61.3916 -60.003 -57.9924 -177.2731 61.3322 58.7955 -60.4853 178.1201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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 31 31 31 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= 8001 NPrTT= 37452 LenC2= 7010 LenP2D= 21762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.13D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00241 0.00301 0.00321 0.00354 0.00448 0.00493 0.00563 0.00746 0.02163 0.03249 0.03422 0.03473 0.03592 0.04148 0.04588 0.04699 0.04736 0.04822 0.04841 0.04924 0.05153 0.05445 0.05572 0.05708 0.05743 0.05766 0.05829 0.06225 0.08128 0.08683 0.08770 0.08945 0.10281 0.12143 0.12227 0.12462 0.12552 0.12675 0.14613 0.15565 0.15999 0.16008 0.16019 0.16048 0.16168 0.17180 0.17328 0.18062 0.18875 0.20373 0.21939 0.22086 0.22219 0.22493 0.22965 0.24436 0.24994 0.26101 0.27605 0.28581 0.28887 0.29220 0.29559 0.30053 0.30687 0.31258 0.33921 0.33955 0.33988 0.34058 0.34132 0.34171 0.34173 0.34192 0.34215 0.34218 0.34246 0.34263 0.34308 0.34411 0.34477 0.34855 0.35350 0.37632 0.41212 0.44477 RFO step: Lambda=-4.10870033D-08. 1 2 3 0.00123876 0.00000104 0.00000000 0.00000049 0.00000006 0.00000006 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 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 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 3.56708 3.64515 3.57151 2.81894 2.79522 1.94654 2.92849 2.91900 2.09508 2.09280 2.91289 2.11204 2.91578 2.08989 2.09324 2.89810 2.09336 2.10231 2.07549 2.08274 2.88913 2.08554 2.89703 2.08333 2.10685 2.08336 2.08586 2.09315 2.08175 2.07669 2.05209 1.93198 1.93341 2.01425 1.90070 1.86471 1.91493 1.91474 1.84666 1.96264 1.83767 1.94879 1.96488 1.87021 1.87936 1.94836 1.92864 1.91894 1.88972 1.92022 1.85552 2.00247 1.92379 1.91010 1.90145 1.86070 1.85907 1.93109 1.85546 1.82887 1.96228 1.95254 1.92655 1.89773 1.87377 1.78467 1.99829 1.94400 1.95069 1.88531 1.90583 1.98757 1.89810 1.91659 1.86893 1.94275 1.93362 1.91339 1.89231 1.89008 1.89038 1.91469 1.83746 1.85980 1.96754 1.94925 1.92862 -0.98891 -3.13450 1.11413 3.04825 0.90267 -1.13189 2.92148 0.85999 -1.22780 -1.11636 3.10534 1.01754 -0.93156 1.14087 -3.07931 1.23055 -2.98021 -0.91720 -3.06546 -0.99304 1.06997 3.12426 -1.05479 0.98809 0.96963 3.07378 -1.16654 -1.05199 1.05215 3.09502 -2.95368 1.25785 -0.92157 1.18535 -0.88630 -3.06572 -0.87227 -2.94392 1.15984 -3.10870 1.02054 -1.01851 1.04774 -1.10621 3.13792 -0.97326 -3.12721 1.11692 -1.10938 3.07861 0.84415 1.05646 -1.03874 3.00999 3.05637 0.96117 -1.27329 0.98982 -1.11722 3.08058 3.09831 0.99127 -1.09411 -0.95381 -3.06085 1.13695 3.12695 1.08546 -1.09822 -1.08980 -3.13129 0.96821 0.95004 -1.09145 3.00806 0.00003 -0.00004 0.00004 -0.00004 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 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 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00019 -0.00005 0.00032 0.00001 -0.00001 -0.00005 -0.00002 0.00002 -0.00002 -0.00003 -0.00001 -0.00006 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00002 -0.00008 -0.00004 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00022 0.00004 0.00003 -0.00004 0.00003 0.00000 0.00004 -0.00003 0.00001 0.00000 -0.00011 -0.00001 0.00000 0.00002 0.00011 0.00001 -0.00003 -0.00003 -0.00001 0.00004 0.00004 0.00001 -0.00005 0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00003 -0.00015 0.00002 0.00005 0.00009 0.00002 -0.00003 -0.00001 -0.00002 0.00004 0.00000 -0.00008 0.00003 0.00003 -0.00007 0.00003 0.00005 -0.00004 -0.00004 0.00001 0.00001 0.00002 0.00003 -0.00005 -0.00015 -0.00018 0.00009 0.00011 0.00014 0.00080 0.00088 0.00081 0.00053 0.00061 0.00054 -0.00060 -0.00048 -0.00059 -0.00032 -0.00021 -0.00032 -0.00010 -0.00025 -0.00010 -0.00006 -0.00021 -0.00005 -0.00003 -0.00018 -0.00003 -0.00044 -0.00046 -0.00046 -0.00047 -0.00050 -0.00050 -0.00049 -0.00052 -0.00051 0.00044 0.00046 0.00029 0.00052 0.00054 0.00037 0.00042 0.00045 0.00027 0.00034 0.00035 0.00039 0.00038 0.00039 0.00044 0.00033 0.00033 0.00038 -0.00002 0.00002 0.00001 -0.00006 -0.00003 -0.00004 -0.00007 -0.00004 -0.00005 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00004 0.00002 -0.00015 0.00001 -0.00033 -0.00020 -0.00004 -0.00038 -0.00016 0.00000 -0.00034 0.00008 -0.00018 0.00017 -0.00004 -0.00006 0.00000 0.00001 0.00005 -0.00001 0.00002 -0.00004 -0.00004 0.00004 -0.00004 0.00001 0.00003 0.00001 -0.00003 -0.00002 0.00000 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00018 -0.00004 -0.00003 0.00018 -0.00001 -0.00004 -0.00001 -0.00007 -0.00007 0.00014 -0.00003 0.00000 0.00001 -0.00002 -0.00011 0.00002 -0.00005 0.00011 -0.00003 -0.00003 -0.00003 0.00007 0.00004 -0.00008 0.00001 -0.00004 -0.00001 -0.00009 -0.00006 0.00007 0.00006 0.00007 -0.00006 0.00009 0.00002 0.00009 -0.00004 -0.00007 -0.00006 -0.00002 0.00007 -0.00002 0.00004 -0.00001 -0.00004 0.00004 0.00004 0.00002 -0.00002 -0.00004 -0.00004 -0.00006 -0.00004 -0.00004 0.00009 0.00006 -0.00002 0.00090 0.00082 0.00097 0.00082 0.00074 0.00089 -0.00041 -0.00048 -0.00045 -0.00034 -0.00040 -0.00038 -0.00041 -0.00035 -0.00049 -0.00030 -0.00023 -0.00038 -0.00041 -0.00034 -0.00049 -0.00013 -0.00019 -0.00018 -0.00025 -0.00030 -0.00030 -0.00011 -0.00017 -0.00016 -0.00056 -0.00046 -0.00048 -0.00072 -0.00062 -0.00065 -0.00062 -0.00053 -0.00055 0.00017 0.00007 0.00011 0.00024 0.00014 0.00018 0.00031 0.00021 0.00025 -0.00049 -0.00055 -0.00036 -0.00037 -0.00043 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-0.00105 -0.00066 -0.00061 -0.00070 -0.00052 -0.00059 -0.00059 -0.00036 -0.00044 -0.00043 -0.00044 -0.00052 -0.00051 -0.00057 -0.00065 -0.00064 -0.00072 -0.00080 -0.00079 -0.00060 -0.00068 -0.00067 -0.00012 0.00000 -0.00019 -0.00020 -0.00008 -0.00028 -0.00020 -0.00008 -0.00028 0.00051 0.00042 0.00051 0.00062 0.00053 0.00062 0.00063 0.00054 0.00063 -0.00050 -0.00053 -0.00036 -0.00044 -0.00047 -0.00029 -0.00047 -0.00050 -0.00033 0.00002 0.00004 0.00002 0.00012 0.00013 0.00012 -0.00004 -0.00003 -0.00004 -0.00016 0.00003 -0.00040 -0.00013 0.00007 -0.00037 -0.00012 0.00007 -0.00036 3.56735 3.64492 3.57199 2.81890 2.79515 1.94649 2.92848 2.91908 2.09505 2.09279 2.91284 2.11195 2.91577 2.08985 2.09323 2.89812 2.09336 2.10227 2.07544 2.08270 2.88914 2.08552 2.89697 2.08329 2.10677 2.08335 2.08585 2.09313 2.08171 2.07665 2.05249 1.93198 1.93341 2.01439 1.90072 1.86468 1.91496 1.91464 1.84660 1.96278 1.83753 1.94878 1.96488 1.87021 1.87936 1.94838 1.92855 1.91902 1.88969 1.92022 1.85553 2.00255 1.92378 1.91005 1.90148 1.86068 1.85903 1.93101 1.85536 1.82880 1.96236 1.95266 1.92658 1.89784 1.87377 1.78475 1.99823 1.94397 1.95062 1.88520 1.90592 1.98758 1.89806 1.91662 1.86894 1.94275 1.93361 1.91343 1.89230 1.89006 1.89037 1.91457 1.83727 1.85958 1.96772 1.94942 1.92873 -0.98721 -3.13280 1.11591 3.04960 0.90402 -1.13045 2.92048 0.85904 -1.22885 -1.11702 3.10473 1.01684 -0.93207 1.14027 -3.07989 1.23019 -2.98065 -0.91763 -3.06591 -0.99356 1.06946 3.12369 -1.05544 0.98745 0.96892 3.07297 -1.16733 -1.05259 1.05146 3.09435 -2.95380 1.25786 -0.92176 1.18515 -0.88638 -3.06600 -0.87247 -2.94400 1.15956 -3.10819 1.02096 -1.01801 1.04836 -1.10568 3.13854 -0.97263 -3.12667 1.11755 -1.10988 3.07807 0.84380 1.05603 -1.03920 3.00970 3.05589 0.96066 -1.27361 0.98985 -1.11718 3.08061 3.09843 0.99140 -1.09400 -0.95385 -3.06088 1.13691 3.12679 1.08549 -1.09862 -1.08993 -3.13123 0.96785 0.94993 -1.09137 3.00770 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.006166 0.001239 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.468501e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 9 10 13 6 11 21 6 7 15 16 9 14 8 17 18 10 19 20 22 23 12 24 13 25 26 27 28 29 30 31 1.8876 1.9289 1.89 1.4917 1.4792 1.0301 1.5497 1.5447 1.1087 1.1075 1.5414 1.1176 1.543 1.1059 1.1077 1.5336 1.1078 1.1125 1.0983 1.1021 1.5289 1.1036 1.533 1.1024 1.1149 1.1025 1.1038 1.1076 1.1016 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 6 6 6 7 7 15 4 4 4 5 5 9 5 5 5 8 8 17 7 7 7 10 10 19 1 1 1 6 6 22 2 2 2 8 8 12 4 4 4 13 13 25 10 10 10 27 27 28 3 3 3 11 11 30 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 21 21 7 15 16 15 16 16 5 9 14 9 14 14 8 17 18 17 18 18 10 19 20 19 20 20 6 22 23 22 23 23 8 12 24 12 24 24 13 25 26 25 26 26 27 28 29 28 29 29 11 30 31 30 31 31 117.5763 110.6944 110.7763 115.408 108.9023 106.8402 109.7173 109.7067 105.8058 112.4508 105.2906 111.6575 112.5791 107.1552 107.6794 111.6327 110.5028 109.9471 108.2732 110.0204 106.3133 114.7332 110.2251 109.4409 108.945 106.6102 106.5167 110.6435 106.3098 104.7866 112.4303 111.8724 110.3831 108.7317 107.3594 102.2539 114.4938 111.383 111.766 108.0204 109.1959 113.8792 108.7529 109.8128 107.0818 111.3112 110.788 109.6292 108.4214 108.2936 108.3106 109.7034 105.2786 106.5586 112.7315 111.6837 110.5015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 21 21 21 6 6 6 21 21 21 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 4 4 4 5 5 5 14 14 14 5 5 5 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 2 2 2 8 8 8 24 24 24 4 4 4 25 25 25 26 26 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 6 6 6 6 6 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 9 14 5 9 14 13 25 26 13 25 26 4 9 14 4 9 14 4 9 14 8 17 18 8 17 18 8 17 18 1 22 23 1 22 23 1 22 23 10 19 20 10 19 20 10 19 20 2 12 24 2 12 24 2 12 24 27 28 29 27 28 29 27 28 29 3 30 31 3 30 31 3 30 -56.6605 -179.5936 63.8351 174.6521 51.719 -64.8523 167.3884 49.2741 -70.3479 -63.9628 177.9228 58.3008 -53.3744 65.3668 -176.4313 70.5052 -170.7536 -52.5517 -175.6381 -56.897 61.3049 179.0068 -60.4347 56.6132 55.5559 176.1144 -66.8376 -60.2748 60.2837 177.3316 -169.2332 72.0698 -52.8019 67.9158 -50.7812 -175.6528 -49.9774 -168.6744 66.454 -178.1153 58.4728 -58.3565 60.0308 -63.3811 179.7896 -55.7638 -179.1757 63.995 -63.5626 176.3911 48.3664 60.5309 -59.5154 172.4599 175.1171 55.0707 -72.954 56.7126 -64.012 176.5044 177.5202 56.7956 -62.688 -54.6494 -175.3741 65.1423 179.1612 62.1923 -62.9234 -62.441 -179.4099 55.4744 54.4335 -62.5354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.46199999999988 AuxInfo=1/0/N:12,7,8,5,13,11,9,10,6,3,1,2,4/rA:31ClClClNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s6;s2s8;s4;s10;s3s11;s6;s5;s5;s7;s7;s8;s8;s4;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.566290 0.000000 7.864805 8.491995 0.000000 4.038907 5.958780 4.019162 0.000000 3.180491 4.569558 5.339308 2.471737 0.000000 2.754647 5.544064 5.110993 1.466468 1.542756 0.000000 3.827316 3.165835 5.764368 3.061604 1.536574 2.610114 0.000000 4.913111 2.744663 6.433552 4.448266 2.564220 3.968274 1.533217 0.000000 1.782352 5.381135 6.412233 2.422845 2.553107 1.535184 3.116741 4.549528 0.000000 5.926781 1.789809 7.270986 5.445861 3.937424 5.171161 2.561612 1.535023 5.514281 0.000000 5.153951 6.608002 2.712470 1.453207 2.877128 2.400145 3.573938 4.635168 3.732731 5.712525 0.000000 7.116960 2.699590 8.203472 6.803800 5.086830 6.465044 3.903941 2.522893 6.895093 1.524114 6.894831 0.000000 6.450995 7.393776 1.779842 2.436481 4.269941 3.747733 4.637648 5.638086 4.856518 6.462428 1.520806 7.638096 0.000000 2.939820 6.495537 5.223102 2.104947 2.162127 1.098138 3.529224 4.725308 2.151451 6.055276 2.648015 7.248191 4.052128 0.000000 4.134707 5.181370 4.733837 2.790118 1.095605 2.192799 2.167662 2.736593 3.506650 4.193606 2.606418 5.148055 3.999976 2.480597 0.000000 2.743551 4.662008 6.307427 3.408651 1.097831 2.161637 2.140217 2.788386 2.797617 4.205193 3.856234 5.192094 5.306692 2.463300 1.713910 0.000000 3.309044 2.710157 6.629343 3.443781 2.147702 2.852356 1.093452 2.162324 2.774767 2.792093 4.293384 4.198510 5.323803 3.825534 3.053442 2.448507 0.000000 4.531820 3.503841 5.088976 2.720668 2.170042 2.835913 1.096230 2.148504 3.426553 2.777257 3.145694 4.187932 3.912643 3.832198 2.579314 3.054669 1.760487 0.000000 4.672075 2.973650 7.218564 5.026953 2.776361 4.246121 2.157293 1.097764 4.716323 2.167896 5.274260 2.743425 6.437607 4.856915 2.995282 2.550540 2.513761 3.053786 0.000000 5.597730 3.709972 5.832010 4.550218 2.793847 4.226993 2.155710 1.097270 5.114976 2.159085 4.383971 2.748588 5.320333 4.856884 2.518437 3.141892 3.061267 2.486287 1.760054 0.000000 4.262189 6.749567 4.287095 1.019860 3.362104 2.049026 3.990388 5.427717 2.586567 6.378196 2.038117 7.772676 2.628983 2.401843 3.718284 4.183989 4.214085 3.638240 5.973224 5.568066 0.000000 2.358451 4.641051 6.642326 2.700202 2.855799 2.201591 2.837931 4.282823 1.094475 4.975553 4.072912 6.427999 5.012054 3.084557 3.878347 3.218230 2.243859 3.013252 4.573097 4.981355 2.943388 0.000000 2.341492 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74381 1.22407 0.97366 1.01202 1.08088 0.92103 1.79775 1.79384 1.79715 0.22783 0.22804 0.22780 0.85890 0.81012 0.85201 0.84721 0.78051 0.83547 0.74381 1.22407 0.97367 1.01205 1.07754 0.93122 1.79902 1.79252 1.79738 0.22774 0.22817 0.22798 0.87475 0.79327 0.85268 0.88812 0.72965 0.85814 0.74381 1.22407 0.97360 1.01218 1.08060 0.92033 1.80077 1.79071 1.79731 0.22763 0.22829 0.22784 0.89672 0.77063 0.85356 0.91987 0.70321 0.84233 1.15935 0.83094 0.83371 0.79196 1.03889 0.94874 1.06941 0.23022 0.10728 0.29101 1.17424 0.81417 0.72125 0.63667 0.87416 0.91194 0.89444 0.07801 0.16913 0.18010 1.17436 0.81408 0.73064 0.56780 0.88194 0.84502 0.86965 0.12060 -0.01834 0.05351 1.17422 0.81422 0.72181 0.61319 0.87681 0.91549 0.89248 0.05672 0.17578 0.12864 1.17427 0.81418 0.72461 0.59938 0.88043 0.91118 0.88074 0.06453 0.17014 0.11862 1.17433 0.81404 0.72640 0.81934 0.91142 0.84463 0.89063 0.23841 0.15022 0.16932 1.17440 0.81402 0.72583 0.71262 0.88718 0.82336 0.87674 0.11465 0.09222 0.16233 1.17426 0.81425 0.73347 0.59586 0.92631 0.85200 0.88637 0.14315 0.06062 0.12047 1.17422 0.81429 0.72718 0.66240 0.89712 0.91292 0.91404 0.17699 0.19109 0.18848 1.17431 0.81408 0.72776 0.79324 0.93990 0.81635 0.89446 0.22980 0.11962 0.15395 0.52247 0.24207 0.52149 0.25360 0.51465 0.24688 0.51813 0.24480 0.51688 0.26699 0.51519 0.26750 0.51637 0.28424 0.51406 0.24020 0.51202 0.18914 0.51595 0.22446 0.51759 0.21348 0.51959 0.24051 0.51959 0.26439 0.51278 0.24796 0.51153 0.25536 0.51310 0.27406 0.51528 0.23602 0.51158 0.20940 1.7466 0.7705 -0.2604 1.9267 -106.6613 -111.4739 -101.9021 -15.5037 8.5220 -1.5610 0.0178 -4.7948 4.7770 -15.5037 8.5220 -1.5610 21.8678 31.5165 -10.1464 -24.8715 -24.4356 -6.3761 8.4334 2.5127 9.0850 0.0199 -4900.4593 -2832.1324 -433.8006 -408.5801 215.5687 -300.0443 -32.7527 98.2624 -8.9741 -1279.0864 -857.5478 -492.9416 2.6722 40.3806 -59.2539 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 0 228.46199999999988 AuxInfo=1/0/N:12,7,8,5,13,11,9,10,6,3,1,2,4/rA:31ClClClNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s6;s2s8;s4;s10;s3s11;s6;s5;s5;s7;s7;s8;s8;s4;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.116149 0.000000 8.153497 8.302232 0.000000 4.116585 6.047636 4.129773 0.000000 3.334363 4.682484 5.596824 2.528318 0.000000 2.826787 5.675314 5.339267 1.491720 1.549688 0.000000 4.165773 3.294504 5.699884 3.048356 1.544669 2.615659 0.000000 5.197439 2.823598 6.465555 4.479693 2.554219 3.968747 1.542966 0.000000 1.887619 5.580242 6.533884 2.411226 2.571361 1.541433 3.190784 4.593185 0.000000 6.354392 1.928928 7.035702 5.468733 3.947761 5.203652 2.590906 1.533608 5.640361 0.000000 5.353020 6.648932 2.806402 1.479169 3.060983 2.540883 3.560189 4.697613 3.807942 5.665143 0.000000 7.550903 2.796064 8.027040 6.854947 5.127539 6.519109 3.962900 2.575568 7.032248 1.528861 6.896693 0.000000 6.550621 7.108226 1.889960 2.437451 4.348088 3.824470 4.426505 5.525451 4.812435 6.166321 1.533043 7.407879 0.000000 2.884217 6.638368 5.622849 2.169092 2.161576 1.117646 3.538899 4.714699 2.161373 6.074797 2.880903 7.285735 4.301541 0.000000 4.221838 5.314949 5.115430 2.859853 1.108668 2.178037 2.184191 2.764223 3.510877 4.203530 2.839663 5.192574 4.202609 2.426800 0.000000 2.815634 4.778958 6.658774 3.448624 1.107461 2.149975 2.183155 2.801088 2.750393 4.248177 4.087384 5.277936 5.428340 2.453118 1.767618 0.000000 3.786845 2.806143 6.469994 3.393710 2.192199 2.888877 1.105924 2.161918 2.885937 2.826573 4.244236 4.266695 5.001762 3.894360 3.104421 2.530708 0.000000 4.890322 3.674261 4.817133 2.700102 2.186417 2.852105 1.107693 2.185861 3.550515 2.822320 2.992205 4.239146 3.552212 3.836458 2.567668 3.100268 1.771509 0.000000 4.911548 2.977469 7.404088 5.075612 2.794320 4.260441 2.188533 1.107761 4.726301 2.163839 5.431886 2.817926 6.419443 4.874306 3.085629 2.584317 2.523932 3.104964 0.000000 5.810603 3.802702 6.010943 4.645159 2.783074 4.238121 2.181980 1.112495 5.166581 2.136591 4.521280 2.747966 5.369624 4.829196 2.529531 3.136715 3.084531 2.545918 1.779185 0.000000 4.270965 6.817988 4.427110 1.030067 3.423226 2.090997 3.978305 5.456642 2.545928 6.401220 2.080844 7.823556 2.682742 2.510295 3.800028 4.218937 4.152585 3.628665 6.011165 5.669314 0.000000 2.435937 4.717902 6.742191 2.782532 2.787795 2.207762 2.834937 4.223120 1.098301 5.030435 4.174386 6.472816 4.967239 3.094222 3.840909 3.018422 2.208705 3.170225 4.410655 4.971189 3.025127 0.000000 2.416557 6.502415 6.653035 2.614963 3.535488 2.203753 4.164602 5.626360 1.102140 6.618150 4.041925 8.049043 4.878281 2.561361 4.359362 3.782850 3.853065 4.339925 5.817197 6.160287 2.291348 1.806706 0.000000 6.798384 2.417103 6.380595 5.258580 4.233757 5.301923 2.787629 2.191828 5.794501 1.103619 5.336291 2.192427 5.576267 6.241824 4.441807 4.774750 3.073868 2.568405 3.091701 2.575036 6.156710 5.150351 6.669404 0.000000 5.506102 6.081751 2.985113 2.115582 2.637889 2.729116 3.008937 3.878869 4.124710 4.868142 1.102450 5.983332 2.156921 3.134026 2.163881 3.684075 3.901615 2.477363 4.655182 3.540899 2.981052 4.380023 4.612122 4.588373 0.000000 5.637413 7.619881 2.930537 2.183137 3.601369 2.958190 4.418309 5.476940 4.289503 6.572632 1.114894 7.724011 2.179875 2.866009 3.192758 4.489149 5.135801 3.998283 6.105935 5.184419 2.491195 4.874283 4.404981 6.318227 1.783383 0.000000 8.376477 2.940089 8.613699 7.607491 6.063770 7.378804 4.772486 3.528136 7.793839 2.185864 7.666527 1.102468 8.015572 8.213758 6.187775 6.255397 4.939455 4.923028 3.811881 3.770543 8.541353 7.129070 8.774559 2.521336 6.793087 8.555640 0.000000 7.404177 3.003354 8.804421 7.289444 5.278747 6.734387 4.288622 2.823223 7.165628 2.180283 7.434803 1.103792 8.114485 7.419491 5.384583 5.196026 4.507066 4.806109 2.614839 3.074524 8.254450 6.647354 8.230372 3.106773 6.525026 8.197020 1.789659 0.000000 8.009168 3.800694 7.624477 6.948684 5.266054 6.691100 4.264015 2.852236 7.422736 2.168425 6.758232 1.107650 7.254271 7.371567 5.095926 5.501318 4.808715 4.423852 3.216063 2.568659 7.953284 6.982801 8.426400 2.564556 5.757266 7.505168 1.791349 1.792612 0.000000 6.759549 7.847206 2.425441 2.741534 5.036739 4.207464 5.207356 6.437791 4.980854 7.082342 2.206566 8.388318 1.101613 4.599374 5.005110 6.067174 5.635437 4.379395 7.286450 6.370291 2.552876 5.196142 4.798462 6.488911 3.097418 2.570848 8.971985 9.078587 8.295434 0.000000 6.682207 6.380671 2.442017 2.730884 4.388888 4.068007 4.080838 5.122357 4.888600 5.520851 2.191535 6.786527 1.098934 4.774911 4.382186 5.486783 4.565209 3.062184 6.097937 5.074352 3.099681 4.796380 5.054367 4.809776 2.486833 3.103945 7.284848 7.569803 6.705385 1.808090 0.000000 0.3825755 0.2531849 0.1654612 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 37452 LenC2= 6976 LenP2D= 21563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.24D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 176 179 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1787.57627394792 -1787.64257110628 -0.066297158351 -1787.83387767234 -0.191306566069 -1787.84008445090 -0.006206778553 -1787.84766197333 -0.007577522432 -1787.84771093087 -0.000048957541 -1787.84773003678 -0.000019105906 -1787.84803721451 -0.000307177729 -1787.84803741855 -0.000000204048 -1787.84803742321 -0.000000004653 -1787.84803751537 -0.000000092165 -1787.84803751671 -0.000000001339 -1787.84803751676 -0.000000000046 -1787.84803751675 0.000000000004 -1787.84803752 14 1.782689925732e+03 -6.459363554792e+03 1.772798746531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.87184368e-01 3.03118660e-01 -1.02435040e-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 17 17 17 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019078435 -0.026684340 -0.020088073 -0.017373948 -0.029912659 0.023280202 0.015258573 0.031609805 -0.020651301 -0.008073354 0.002394385 0.007272203 -0.008894870 -0.002262485 -0.007421474 -0.017609812 -0.000354490 0.004653206 0.007593470 0.001261323 0.000647103 0.003055608 -0.009636853 0.005003766 0.016870794 0.017272123 0.018409135 0.014708842 0.027383459 -0.028678359 0.008296894 0.013974409 0.006728179 -0.004283969 0.003509887 0.001406670 -0.007009675 -0.022717750 0.020144031 0.003599407 -0.006663061 -0.012127232 0.005866575 0.005451364 -0.002388480 -0.001418499 -0.008082243 -0.002409402 -0.005089599 -0.003724660 0.004711951 0.004750891 0.002941696 0.006302021 -0.005512618 -0.003102644 -0.004452819 0.001031840 0.007856388 -0.002794970 0.007033790 -0.004223295 0.007387683 -0.002127626 0.004888755 0.000818668 0.005582829 -0.001892064 0.001659068 0.003171042 0.001766246 0.005226865 -0.006131049 -0.001306059 -0.002456938 0.007401653 0.001141873 -0.012361083 -0.004414594 0.001914106 0.003367851 -0.002052026 -0.004578328 -0.002924121 0.004047228 0.005173286 -0.003586650 0.004690266 -0.002554484 0.002866635 -0.003889630 -0.000843692 0.002455662 0.031609805 0.010855305 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1787.86828893645 -1787.86829567202 -0.000006735573 -1787.86829567616 -0.000000004138 -1787.86829571116 -0.000000035001 -1787.86829571560 -0.000000004439 -1787.86829571579 -0.000000000188 -1787.86829571584 -0.000000000056 -1787.86829572 7 1.781760811969e+03 -6.409144312769e+03 1.748306472828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.690630 -100.690339 -100.673730 -14.006831 -9.965209 -9.962282 -9.960090 -9.953760 -9.944786 -9.909844 -9.904327 -9.901029 -9.897805 -9.169285 -9.169044 -9.152541 -6.994997 -6.994736 -6.981473 -6.981257 -6.981236 -6.980967 -6.977695 -6.965017 -6.964895 -0.851671 -0.780564 -0.774024 -0.766001 -0.721292 -0.692051 -0.673514 -0.642714 -0.620535 -0.571925 -0.564430 -0.525000 -0.516118 -0.468892 -0.447276 -0.435056 -0.429213 -0.423974 -0.403741 -0.392671 -0.385396 -0.377977 -0.364101 -0.361948 -0.349120 -0.344089 -0.341519 -0.332478 -0.325925 -0.309433 -0.302705 -0.297196 -0.291264 -0.259800 -0.255902 -0.255004 -0.254193 -0.244645 -0.243201 -0.194974 -0.038214 -0.027159 -0.023204 0.050686 0.071374 0.074488 0.081411 0.088844 0.100000 0.105385 0.116239 0.121744 0.131994 0.138784 0.145246 0.149749 0.151654 0.157952 0.166156 0.168986 0.173650 0.178234 0.185023 0.191086 0.198832 0.208502 0.215714 0.226141 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0.30395 0.46265 0.68304 -0.10174 0.89173 0.46620 -0.95764 -0.39042 0.21679 -0.29627 0.83758 0.74677 0.21198 -0.06166 -0.02147 -0.20737 -0.41406 0.09793 1.18657 -0.72923 0.87477 1.07347 -1.07671 -0.13547 -0.46639 -0.09533 -0.02652 -0.49470 0.41133 0.02960 -0.26606 0.08921 0.18973 -0.17938 -0.03048 0.07864 -0.02253 0.00305 0.04311 0.01376 -0.00725 -0.00179 -0.03010 0.01914 -0.00025 -0.06243 -0.10912 0.07389 -0.02929 0.09517 -0.01729 -0.02851 -0.00419 0.02502 0.00432 -0.00490 0.00344 -0.00011 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22404 0.97395 1.01227 1.08111 0.92796 1.79955 1.79086 1.79707 0.22807 0.22868 0.22819 0.87715 0.76714 0.84633 0.91396 0.75881 0.86680 0.74382 1.22405 0.97394 1.01243 1.07657 0.93688 1.79869 1.79445 1.79440 0.22825 0.22860 0.22874 0.86476 0.81072 0.80842 0.91682 0.82160 0.84216 0.74383 1.22405 0.97391 1.01242 1.08069 0.92859 1.80029 1.78812 1.79904 0.22803 0.22897 0.22810 0.88642 0.73163 0.87068 0.93448 0.70082 0.91180 1.15934 0.83104 0.82602 0.79485 1.03276 0.93254 1.07930 0.25058 0.12257 0.32942 1.17428 0.81419 0.72219 0.63712 0.86897 0.90635 0.88804 0.09317 0.15608 0.15551 1.17441 0.81411 0.73130 0.57182 0.86647 0.83265 0.87166 0.10885 -0.00232 0.06282 1.17426 0.81423 0.72164 0.62501 0.87256 0.90563 0.88784 0.05901 0.17343 0.12599 1.17430 0.81421 0.72507 0.60785 0.88265 0.90326 0.87428 0.07360 0.16110 0.11331 1.17448 0.81400 0.73190 0.81241 0.92442 0.78493 0.87002 0.24859 0.13212 0.16025 1.17458 0.81396 0.73236 0.72117 0.87250 0.81395 0.82140 0.10899 0.12872 0.13359 1.17432 0.81430 0.73336 0.60965 0.93682 0.81352 0.88463 0.18042 0.05140 0.11396 1.17424 0.81432 0.72650 0.67730 0.89116 0.90954 0.91218 0.16784 0.18641 0.19199 1.17449 0.81405 0.73493 0.78384 0.93477 0.74976 0.89207 0.23572 0.11528 0.15448 0.51367 0.24996 0.51527 0.27342 0.50962 0.25789 0.51228 0.26220 0.51286 0.27636 0.51017 0.26201 0.50946 0.29932 0.50725 0.24109 0.51023 0.20044 0.51204 0.23598 0.51347 0.22574 0.51561 0.24561 0.51133 0.26444 0.50851 0.24841 0.50772 0.25859 0.50696 0.28386 0.51122 0.23668 0.50931 0.21515 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 Cl Cl Cl N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.065768 -0.105302 -0.071867 -0.358418 -0.415899 -0.031765 -0.359592 -0.329637 -0.653118 -0.321226 -0.312399 -0.651477 -0.589392 0.236373 0.211309 0.232492 0.225515 0.210776 0.227816 0.191224 0.251662 0.289324 0.251983 0.260786 0.238777 0.224231 0.243080 0.233684 0.209177 0.252103 0.275549 0.00000 6.00759756e-01 3.25773504e-01 -3.25851409e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5270 0.8280 -0.8282 1.9244 -107.7645 -115.5881 -102.2253 -16.1061 9.8182 -3.0243 0.7615 -7.0621 6.3007 -16.1061 9.8182 -3.0243 16.6534 35.0530 -26.4094 -38.8957 -29.7249 -22.1285 11.4477 0.4596 1.8944 -1.6866 -4707.0478 -3273.9263 -500.8892 -353.6828 218.3178 -254.6916 -116.1431 96.9480 -84.9646 -1318.7735 -845.5793 -565.9459 -43.6968 32.1907 -36.9143 0 -1787.8682957 9.172E-9 1.953E-5 0.5661288,-5.2505176,4.6843888,-11.9744751,7.2995653,-2.2484657 C01 [X(C9H18Cl3N1)] 0.6007598 0.3257735 -0.3258514 @ -0.000012090 -0.000019313 0.000002948 0.000004567 0.000037768 -0.000040291 0.000012771 0.000033570 -0.000021193 0.000006478 -0.000014799 -0.000018420 0.000034900 -0.000005877 0.000012871 0.000023397 0.000005044 0.000004827 -0.000006326 -0.000003959 -0.000004930 -0.000007008 0.000023034 -0.000013146 0.000014211 0.000062710 0.000029738 -0.000015498 -0.000028001 0.000027343 -0.000011378 -0.000013941 0.000013013 0.000019992 -0.000012004 -0.000014177 -0.000035433 -0.000081777 0.000023256 -0.000006465 -0.000007039 0.000045206 -0.000007567 -0.000019698 -0.000000270 -0.000002058 0.000001225 0.000001199 0.000005482 0.000011743 -0.000014519 -0.000013018 0.000004003 0.000002298 0.000005901 -0.000004417 -0.000009658 0.000003051 -0.000025899 -0.000000795 -0.000002412 0.000012928 -0.000005627 0.000003653 -0.000011889 0.000011763 -0.000017117 0.000001448 0.000027019 -0.000007525 0.000006705 -0.000024834 0.000016103 0.000003645 0.000009342 -0.000007610 -0.000004842 0.000021642 0.000000137 0.000006470 -0.000030346 0.000003825 0.000004813 -0.000020897 -0.000004465 -0.000004892 -0.000020987 -0.000005661 0.000023237 0.000009565 0.000007163 0.000020003 -0.000001939 228.46199999999988 AuxInfo=1/0/N:12,7,8,5,13,11,9,10,6,3,1,2,4/rA:31ClClClNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s6;s2s8;s4;s10;s3s11;s6;s5;s5;s7;s7;s8;s8;s4;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000152492 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H18Cl3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.46199999999988 0 1 AuxInfo=1/0/N:12,7,8,5,13,11,9,10,6,3,1,2,4/rA:31ClClClNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s6;s2s8;s4;s10;s3s11;s6;s5;s5;s7;s7;s8;s8;s4;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2998.inp" -scrdir="/scratch/" chk=000152492-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 000152492 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 35 35 35 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000389 0.000104 0.074531 0.030327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.094385e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1091.2087101017 190 420 190 65 65 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 31 31 31 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 0 228.46199999999988 AuxInfo=1/0/N:12,7,8,5,13,11,9,10,6,3,1,2,4/rA:31ClClClNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s6;s2s8;s4;s10;s3s11;s6;s5;s5;s7;s7;s8;s8;s4;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.116149 0.000000 8.153497 8.302232 0.000000 4.116584 6.047636 4.129774 0.000000 3.334363 4.682484 5.596824 2.528318 0.000000 2.826787 5.675315 5.339267 1.491721 1.549687 0.000000 4.165773 3.294504 5.699885 3.048357 1.544669 2.615659 0.000000 5.197439 2.823598 6.465555 4.479693 2.554218 3.968747 1.542966 0.000000 1.887618 5.580243 6.533884 2.411226 2.571361 1.541433 3.190784 4.593184 0.000000 6.354392 1.928929 7.035702 5.468733 3.947761 5.203652 2.590906 1.533608 5.640361 0.000000 5.353021 6.648933 2.806401 1.479170 3.060983 2.540884 3.560190 4.697613 3.807942 5.665143 0.000000 7.550904 2.796064 8.027040 6.854948 5.127539 6.519109 3.962901 2.575568 7.032249 1.528862 6.896694 0.000000 6.550621 7.108226 1.889960 2.437451 4.348087 3.824470 4.426505 5.525451 4.812435 6.166320 1.533043 7.407879 0.000000 2.884216 6.638368 5.622849 2.169092 2.161576 1.117645 3.538898 4.714698 2.161372 6.074797 2.880904 7.285736 4.301541 0.000000 4.221838 5.314950 5.115430 2.859853 1.108668 2.178037 2.184191 2.764223 3.510877 4.203530 2.839663 5.192575 4.202609 2.426799 0.000000 2.815634 4.778957 6.658774 3.448624 1.107462 2.149975 2.183154 2.801087 2.750392 4.248177 4.087385 5.277936 5.428339 2.453118 1.767618 0.000000 3.786845 2.806143 6.469995 3.393711 2.192199 2.888878 1.105924 2.161919 2.885937 2.826573 4.244237 4.266695 5.001762 3.894360 3.104422 2.530709 0.000000 4.890321 3.674261 4.817133 2.700102 2.186416 2.852105 1.107693 2.185861 3.550514 2.822319 2.992206 4.239146 3.552212 3.836458 2.567668 3.100267 1.771509 0.000000 4.911547 2.977469 7.404088 5.075612 2.794320 4.260440 2.188532 1.107761 4.726300 2.163839 5.431887 2.817927 6.419442 4.874306 3.085629 2.584317 2.523931 3.104963 0.000000 5.810603 3.802703 6.010943 4.645159 2.783074 4.238121 2.181980 1.112495 5.166581 2.136591 4.521280 2.747967 5.369623 4.829196 2.529531 3.136716 3.084531 2.545918 1.779186 0.000000 4.270965 6.817988 4.427110 1.030067 3.423226 2.090997 3.978306 5.456641 2.545929 6.401220 2.080844 7.823556 2.682741 2.510295 3.800028 4.218937 4.152586 3.628665 6.011165 5.669314 0.000000 2.435937 4.717903 6.742191 2.782532 2.787795 2.207762 2.834938 4.223121 1.098301 5.030435 4.174387 6.472817 4.967238 3.094222 3.840910 3.018423 2.208706 3.170226 4.410655 4.971190 3.025128 0.000000 2.416556 6.502415 6.653034 2.614963 3.535487 2.203752 4.164601 5.626359 1.102139 6.618149 4.041925 8.049043 4.878280 2.561360 4.359361 3.782850 3.853065 4.339924 5.817196 6.160287 2.291348 1.806705 0.000000 6.798384 2.417104 6.380594 5.258580 4.233756 5.301923 2.787629 2.191829 5.794501 1.103619 5.336291 2.192428 5.576267 6.241823 4.441807 4.774750 3.073867 2.568405 3.091701 2.575036 6.156710 5.150351 6.669403 0.000000 5.506102 6.081751 2.985114 2.115582 2.637888 2.729116 3.008938 3.878869 4.124709 4.868142 1.102450 5.983333 2.156921 3.134025 2.163881 3.684075 3.901615 2.477363 4.655182 3.540898 2.981051 4.380023 4.612122 4.588374 0.000000 5.637413 7.619881 2.930536 2.183138 3.601369 2.958190 4.418310 5.476941 4.289504 6.572632 1.114894 7.724012 2.179875 2.866010 3.192759 4.489150 5.135802 3.998283 6.105935 5.184419 2.491194 4.874284 4.404981 6.318227 1.783383 0.000000 8.376478 2.940089 8.613699 7.607492 6.063770 7.378804 4.772487 3.528137 7.793839 2.185865 7.666528 1.102468 8.015572 8.213758 6.187776 6.255397 4.939455 4.923028 3.811882 3.770544 8.541353 7.129071 8.774559 2.521337 6.793088 8.555641 0.000000 7.404178 3.003353 8.804421 7.289444 5.278747 6.734387 4.288621 2.823223 7.165628 2.180283 7.434803 1.103792 8.114484 7.419491 5.384583 5.196026 4.507065 4.806108 2.614839 3.074524 8.254450 6.647354 8.230371 3.106773 6.525026 8.197020 1.789659 0.000000 8.009169 3.800695 7.624477 6.948685 5.266055 6.691100 4.264016 2.852236 7.422736 2.168425 6.758233 1.107650 7.254271 7.371567 5.095927 5.501319 4.808715 4.423853 3.216064 2.568660 7.953285 6.982802 8.426400 2.564557 5.757267 7.505169 1.791349 1.792612 0.000000 6.759549 7.847206 2.425441 2.741534 5.036739 4.207464 5.207356 6.437791 4.980854 7.082342 2.206566 8.388318 1.101613 4.599374 5.005110 6.067174 5.635437 4.379395 7.286450 6.370291 2.552876 5.196143 4.798462 6.488911 3.097418 2.570848 8.971985 9.078587 8.295435 0.000000 6.682207 6.380671 2.442016 2.730885 4.388888 4.068008 4.080839 5.122357 4.888600 5.520851 2.191535 6.786527 1.098934 4.774911 4.382187 5.486784 4.565209 3.062185 6.097937 5.074352 3.099681 4.796381 5.054367 4.809776 2.486833 3.103945 7.284849 7.569803 6.705386 1.808091 0.000000 C9H18Cl3N 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 0 228.46199999999988 AuxInfo=1/0/N:12,7,8,5,13,11,9,10,6,3,1,2,4/rA:31ClClClNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s6;s2s8;s4;s10;s3s11;s6;s5;s5;s7;s7;s8;s8;s4;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3825755 0.2531849 0.1654611 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= 8001 NPrTT= 37452 LenC2= 6976 LenP2D= 21563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.24D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1787.61672000867 -1787.66376829914 -0.047048290466 -1787.84499345862 -0.181225159485 -1787.85588382890 -0.010890370274 -1787.86788626935 -0.012002440456 -1787.86798213490 -0.000095865552 -1787.86801725735 -0.000035122446 -1787.86801871098 -0.000001453632 -1787.86818761488 -0.000168903895 -1787.86818790976 -0.000000294879 -1787.86818786732 0.000000042436 -1787.86818795167 -0.000000084345 -1787.86818795322 -0.000000001555 -1787.86818795326 -0.000000000040 -1787.86818795327 -0.000000000006 -1787.86818795 15 1.781761355915e+03 -6.409145028958e+03 1.748306774988e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122583. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.46D-15 1.04D-09 XBig12= 1.21D+02 3.59D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.46D-15 1.04D-09 XBig12= 1.21D+01 6.73D-01. 93 vectors produced by pass 2 Test12= 8.46D-15 1.04D-09 XBig12= 4.73D-02 2.31D-02. 93 vectors produced by pass 3 Test12= 8.46D-15 1.04D-09 XBig12= 1.07D-05 3.23D-04. 44 vectors produced by pass 4 Test12= 8.46D-15 1.04D-09 XBig12= 7.14D-10 1.93D-06. 3 vectors produced by pass 5 Test12= 8.46D-15 1.04D-09 XBig12= 3.91D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 419 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.183 -17.747 144.262 2.592 -7.049 110.743 201.347 -43.889 216.808 11.888 -15.438 193.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1493.700S Sat Sep 2 10:06:28 2017 -100.69063 -100.69034 -100.67371 -14.00680 -9.96520 -9.96228 -9.96010 -9.95376 -9.94478 -9.90984 -9.90432 -9.90102 -9.89780 -9.16928 -9.16905 -9.15253 -6.99499 -6.99474 -6.98147 -6.98126 -6.98123 -6.98097 -6.97768 -6.96500 -6.96488 -0.85166 -0.78056 -0.77402 -0.76600 -0.72129 -0.69205 -0.67351 -0.64271 -0.62054 -0.57193 -0.56443 -0.52499 -0.51612 -0.46888 -0.44728 -0.43505 -0.42921 -0.42397 -0.40374 -0.39267 -0.38539 -0.37797 -0.36410 -0.36195 -0.34912 -0.34409 -0.34152 -0.33248 -0.32592 -0.30943 -0.30271 -0.29720 -0.29127 -0.25980 -0.25590 -0.25501 -0.25419 -0.24464 -0.24318 -0.19496 -0.03822 -0.02716 -0.02321 0.05070 0.07138 0.07449 0.08141 0.08884 0.10000 0.10539 0.11624 0.12175 0.13200 0.13878 0.14525 0.14976 0.15166 0.15797 0.16616 0.16899 0.17365 0.17824 0.18502 0.19109 0.19883 0.20850 0.21572 0.22614 0.22999 0.23193 0.23921 0.26124 0.27252 0.27992 0.28528 0.29546 0.30983 0.31220 0.32111 0.33569 0.33933 0.35439 0.35562 0.38289 0.39840 0.40417 0.41099 0.41650 0.43561 0.45159 0.47465 0.48391 0.49217 0.49412 0.52183 0.52848 0.57305 0.59483 0.62633 0.64083 0.66039 0.69120 0.70442 0.71673 0.72687 0.72760 0.74826 0.77596 0.80422 0.83260 0.83988 0.84920 0.85709 0.90325 0.92870 0.94286 0.95468 0.98954 0.99689 0.99902 1.01391 1.02982 1.03879 1.04086 1.07520 1.07754 1.09416 1.10419 1.13450 1.14913 1.15708 1.17865 1.19004 1.21843 1.24551 1.27056 1.29131 1.32632 1.46409 1.53827 5.89972 5.90301 5.90489 5.91206 5.91871 5.92194 5.92871 5.94530 5.94662 8.65256 8.67993 8.69496 22.44064 22.48327 22.52238 22.58408 22.58977 22.61388 22.62516 22.65612 22.68227 31.49179 217.52469 217.55478 217.57035 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 Cl Cl Cl N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.065741 -0.105320 -0.071830 -0.358411 -0.415753 -0.031729 -0.359457 -0.329530 -0.653221 -0.321264 -0.312364 -0.651407 -0.589467 0.236422 0.211224 0.232464 0.225466 0.210719 0.227787 0.191197 0.251634 0.289315 0.251995 0.260784 0.238752 0.224194 0.243057 0.233671 0.209172 0.252104 0.275538 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl N C C C C C C C C C -0.065741 -0.105320 -0.071830 -0.106777 0.027934 0.204692 0.076728 0.089453 -0.111911 -0.060480 0.150582 0.034494 -0.061825 0.00000 6.64156999e-01 -1.77025176e-01 3.17532233e-01 1.40183031e+02 -1.77474234e+01 1.44261773e+02 2.59226320e+00 -7.04935051e+00 1.10742530e+02 -18.1905 -13.7577 -8.5055 -4.8088 -0.0009 0.0009 0.0015 14.2870 29.5322 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.3041 14.0437 29.4623 41.7916 64.6729 69.2762 79.5583 117.5649 128.9422 191.0940 194.0999 210.8044 219.8111 229.5314 252.9412 313.5641 328.0698 396.5890 413.9864 427.9128 457.5636 545.5040 578.7572 675.1736 690.1507 710.4158 736.6144 788.2523 824.1603 829.7953 905.2348 916.8244 958.0439 990.9900 1016.6612 1020.7296 1053.4306 1064.3286 1068.8498 1092.5601 1103.3407 1127.9608 1139.0302 1154.0752 1178.3393 1186.0102 1233.7550 1238.1644 1252.1482 1263.2564 1270.6942 1279.0638 1286.0548 1303.0529 1326.1947 1333.5484 1360.4142 1363.5160 1374.8550 1391.7703 1443.5873 1447.3329 1455.2556 1460.3036 1471.2881 1474.2606 1477.4891 1483.2198 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