Gaussian 09 GINC-KIMIK2069 CBGUSER 000129196 EM64L-G09RevD.01 5-Jul-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 311.0786999999998 0 1 AuxInfo=1/0/N:17,14,16,8,10,20,21,18,19,9,12,7,11,13,15,1,2,6,5,4,3/E:(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,11.3,13.3,14.3,15.3,20.1/rA:41ClClOO1NNCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s7;s8;s10;s9s11;s5s11;s12;s3s4s7;s13;s14s16;s5;s5;s1s18;s2s19;s7;s8;s8;s9;s9;s10;s10;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13106.inp" -scrdir="/scratch/" chk=000129196.chk nprocshared=4 mem=3GB #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 000129196 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 16 16 17 18 18 18 19 19 19 20 20 21 21 20 21 6 15 15 13 18 19 40 41 8 9 15 22 10 23 24 12 25 26 11 27 28 12 13 14 16 17 29 17 30 31 20 32 33 21 34 35 36 37 38 39 1.7814 1.7813 1.4544 1.3655 1.2242 1.4155 1.4468 1.4469 1.0189 1.0188 1.5262 1.5307 1.5023 1.0987 1.5286 1.0981 1.0968 1.5101 1.0981 1.0976 1.5064 1.0968 1.0954 1.4059 1.4036 1.4038 1.3942 1.3943 1.0875 1.3912 1.0867 1.0861 1.5205 1.0972 1.0979 1.5205 1.0974 1.0972 1.0924 1.0933 1.0929 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 13 13 18 3 3 40 8 8 8 9 9 15 7 7 7 10 10 23 7 7 7 12 12 25 8 8 8 11 11 27 10 10 12 9 9 11 5 5 11 12 12 17 3 3 4 13 13 17 14 14 16 5 5 5 20 20 32 5 5 5 21 21 34 1 1 1 18 18 36 2 2 2 19 19 38 3 5 5 5 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 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 18 19 19 40 41 41 9 15 22 15 22 22 10 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 12 13 13 11 14 14 11 16 16 17 29 29 4 7 7 17 30 30 16 31 31 20 32 33 32 33 33 21 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 109.4644 120.2508 120.2485 119.4977 100.5472 100.5486 106.5688 111.5032 110.6291 109.3904 111.2482 106.8349 107.0475 112.2473 108.6853 110.8019 109.055 109.1941 106.687 114.5805 108.4538 109.92 106.9815 109.4253 107.1838 113.3961 109.3208 107.1061 108.5049 110.9557 107.3826 121.613 118.9322 119.393 121.8917 118.7402 119.3222 121.174 118.1344 120.6901 120.7191 120.1878 119.093 127.1581 109.1627 123.6791 119.9296 121.1304 118.94 119.9278 120.0016 120.0705 111.0241 110.1862 110.3216 109.781 109.6418 105.7519 111.0222 110.0969 110.4073 109.8839 109.4574 105.8426 111.4223 106.7167 107.0307 111.6031 111.6748 108.1361 111.4229 106.3674 107.0874 111.7214 111.9408 108.01 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 15 6 6 18 18 19 19 13 13 13 19 19 19 13 13 13 18 18 18 3 9 9 9 15 15 15 22 22 22 8 8 8 15 15 15 22 22 22 8 8 9 9 22 22 7 7 7 23 23 23 24 24 24 7 7 25 25 26 26 8 8 27 27 28 28 10 10 13 13 10 10 12 12 9 9 11 11 5 5 11 11 12 12 29 29 13 13 30 30 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 6 6 15 15 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 40 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 40 41 4 7 11 16 11 16 20 32 33 20 32 33 21 34 35 21 34 35 41 10 23 24 10 23 24 10 23 24 12 25 26 12 25 26 12 25 26 3 4 3 4 3 4 11 27 28 11 27 28 11 27 28 11 14 11 14 11 14 12 13 12 13 12 13 9 14 9 14 5 16 5 16 17 29 17 29 17 30 17 30 16 31 16 31 14 31 14 31 1 36 37 1 36 37 1 36 37 2 38 39 2 38 39 2 38 39 125.4587 -125.2892 0.1007 179.9996 89.8113 -90.6405 -89.5521 89.996 89.7675 -148.3893 -31.9919 -90.8643 30.979 147.3764 -80.2174 41.6938 158.1995 100.4144 -137.6744 -21.1687 104.4585 57.4085 -63.302 179.7785 -66.9604 172.3291 55.4095 175.3562 54.6457 -62.2739 -41.1243 78.2964 -164.8185 82.896 -157.6832 -40.7982 -160.5982 -41.1775 75.7076 -87.876 92.0272 147.6095 -32.4873 31.2339 -148.8629 -45.8528 75.3552 -168.5961 74.6441 -164.1479 -48.0992 -169.13 -47.9219 68.1267 14.9296 -167.5507 -105.3115 72.2082 138.8876 -43.5927 19.199 -163.6789 -102.4663 74.6557 139.7889 -43.089 -3.7314 178.7629 179.1595 1.6538 1.0917 -178.4449 178.2788 -1.2579 -178.7284 1.2811 -1.1437 178.8658 -179.2337 0.7788 0.3167 -179.6708 0.2029 -179.7923 -179.8065 0.1983 0.2169 -179.7878 -179.7953 0.1999 179.6359 60.4467 -60.7279 57.5565 -61.6327 177.1927 -58.2085 -177.3977 61.4277 179.6336 60.8074 -60.4765 57.5982 -61.2279 177.4881 -58.2291 -177.0553 61.6608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 246 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75190 LenC2= 13102 LenP2D= 40966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.30D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00073 0.00156 0.00397 0.00450 0.00505 0.00687 0.00747 0.00947 0.01108 0.01130 0.01520 0.01592 0.02065 0.02095 0.02170 0.02174 0.02185 0.02333 0.02781 0.03260 0.03484 0.03992 0.04057 0.04327 0.04531 0.04646 0.04921 0.05040 0.05314 0.05464 0.05490 0.05641 0.05721 0.05798 0.05838 0.05840 0.06036 0.06189 0.08088 0.08255 0.09324 0.09424 0.09548 0.09613 0.09761 0.11631 0.12559 0.12896 0.13365 0.15163 0.15268 0.15833 0.15907 0.15989 0.15998 0.16001 0.16015 0.17544 0.18241 0.19256 0.20225 0.21653 0.21868 0.22125 0.22274 0.23158 0.23435 0.24267 0.24370 0.24769 0.24894 0.25843 0.26527 0.26946 0.27659 0.28733 0.28913 0.29533 0.29936 0.30368 0.31085 0.31496 0.31934 0.33567 0.33824 0.33864 0.33892 0.33918 0.33961 0.33988 0.34052 0.34097 0.34186 0.34284 0.34446 0.34505 0.34549 0.34585 0.35005 0.35149 0.35227 0.35611 0.37893 0.38611 0.40264 0.40994 0.42568 0.43425 0.44286 0.44555 0.45086 0.46496 0.46585 0.47358 0.50719 0.72408 RFO step: Lambda=-6.38595265D-09. 1 2 3 0.00101419 0.00000117 0.00000000 0.00000099 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.58874 3.59225 2.83332 2.65923 2.37033 2.73264 2.77887 2.77489 1.95581 1.97260 2.92719 2.92079 2.88981 2.09770 2.91476 2.09240 2.08417 2.88755 2.09466 2.08814 2.88249 2.09671 2.09019 2.68907 2.70562 2.67880 2.67399 2.66121 2.07321 2.66874 2.07052 2.06980 2.91406 2.09282 2.09206 2.91199 2.08999 2.09337 2.07951 2.07828 2.07907 2.07946 1.97913 2.08484 2.08617 2.10318 1.78803 1.83407 1.94097 1.92279 1.99119 1.89603 1.92942 1.89217 1.82742 1.94053 1.87481 1.93154 1.91850 1.91744 1.87959 1.98913 1.88503 1.91216 1.89948 1.91076 1.86292 1.97898 1.89099 1.92393 1.91401 1.91121 1.83943 2.11208 2.09271 2.07840 2.13165 2.06285 2.08831 2.09445 2.08991 2.09874 2.11493 2.07748 2.09076 2.11985 1.94589 2.21507 2.10119 2.07610 2.10563 2.08469 2.09971 2.09865 1.96534 1.91042 1.91915 1.89867 1.89486 1.87299 1.94440 1.92115 1.92584 1.88892 1.90886 1.87291 1.90950 1.84284 1.84016 1.96509 1.96055 1.93738 1.91194 1.84519 1.83808 1.95326 1.96945 1.93790 -2.22547 -0.19552 0.09782 -2.97455 1.69547 -1.43272 -1.30311 1.85188 1.57091 -2.59805 -0.54460 -1.71511 0.39911 2.45256 -1.62102 0.47446 2.53833 1.66511 -2.52259 -0.45872 1.95144 1.06894 -1.03077 -3.07819 -1.11295 3.07053 1.02310 3.13921 1.03951 -1.00792 -0.77053 1.34236 -2.91797 1.44625 -2.72404 -0.70119 -2.84317 -0.73028 1.29258 -0.57617 2.63927 -2.75454 0.46091 1.49432 -1.57341 -0.82860 1.30041 -2.97827 1.24507 -2.90910 -0.90460 -2.97279 -0.84378 1.16072 0.26242 -2.90862 -1.84241 1.26974 2.41062 -0.76042 0.30808 -2.83403 -1.80805 1.33303 2.46474 -0.67737 -0.02139 -3.13311 3.12072 0.00899 0.00144 3.12956 -3.14066 -0.01254 -3.11005 0.03699 0.00285 -3.13330 3.13242 -0.03364 0.00426 3.12138 -0.01123 -3.13517 3.12488 0.00094 0.00761 3.13156 -3.10910 0.01486 3.12407 1.08075 -1.12185 1.00315 -1.04017 3.04042 -1.02981 -3.07313 1.00746 3.08671 1.04607 -1.15483 0.97230 -1.06833 3.01395 -1.06282 -3.10346 0.97883 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 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0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00004 -0.00004 -0.00005 0.00019 0.00010 0.00021 0.00012 0.00018 0.00010 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00012 0.00009 0.00012 0.00010 0.00012 0.00009 0.00006 -0.00002 0.00005 -0.00003 0.00006 -0.00002 -0.00012 -0.00009 -0.00004 -0.00001 0.00007 0.00009 -0.00001 0.00002 0.00003 0.00005 0.00001 0.00002 0.00001 0.00004 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00005 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00009 0.00011 0.00009 0.00010 0.00012 0.00010 0.00005 0.00007 0.00005 0.00008 0.00002 -0.00001 0.00001 0.00003 0.00004 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00011 -0.00005 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 -0.00001 0.00010 -0.00001 -0.00008 -0.00004 0.00020 -0.00001 -0.00005 -0.00014 0.00001 0.00012 -0.00004 -0.00001 -0.00002 -0.00003 -0.00002 0.00003 -0.00002 -0.00005 -0.00002 0.00008 -0.00003 0.00004 0.00000 -0.00007 -0.00006 0.00006 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00006 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00020 -0.00018 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00014 0.00004 0.00008 0.00006 -0.00001 -0.00003 -0.00010 -0.00002 0.00007 0.00006 0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00093 0.00088 -0.00017 -0.00015 -0.00100 -0.00101 -0.00015 -0.00016 0.00008 0.00009 0.00013 -0.00078 -0.00077 -0.00073 -0.00078 -0.00079 -0.00079 0.00008 0.00007 0.00007 0.00001 -0.00020 -0.00022 -0.00016 -0.00026 -0.00028 -0.00023 -0.00039 -0.00041 -0.00036 -0.00005 -0.00007 -0.00014 0.00015 0.00013 0.00006 0.00007 0.00005 -0.00003 0.00210 0.00211 0.00203 0.00204 0.00220 0.00221 0.00018 0.00013 0.00013 0.00019 0.00014 0.00014 0.00014 0.00009 0.00009 0.00032 0.00025 0.00034 0.00027 0.00034 0.00027 0.00001 -0.00012 0.00003 -0.00010 -0.00002 -0.00014 -0.00029 -0.00022 -0.00017 -0.00010 0.00019 0.00019 0.00007 0.00007 0.00011 0.00010 0.00004 0.00003 0.00002 0.00007 0.00001 0.00006 0.00004 0.00001 0.00005 0.00002 -0.00007 -0.00003 -0.00012 -0.00009 0.00034 0.00035 0.00033 0.00034 0.00035 0.00033 0.00034 0.00035 0.00033 0.00007 0.00006 0.00009 0.00013 0.00011 0.00014 0.00011 0.00009 0.00012 3.58882 3.59227 2.83331 2.65924 2.37036 2.73268 2.77886 2.77491 1.95581 1.97261 2.92717 2.92089 2.88976 2.09768 2.91476 2.09240 2.08418 2.88751 2.09467 2.08814 2.88247 2.09669 2.09018 2.68907 2.70560 2.67881 2.67395 2.66120 2.07320 2.66875 2.07051 2.06980 2.91402 2.09282 2.09207 2.91195 2.08998 2.09338 2.07950 2.07827 2.07906 2.07945 1.97913 2.08478 2.08613 2.10317 1.78812 1.83406 1.94089 1.92275 1.99139 1.89601 1.92937 1.89203 1.82743 1.94064 1.87477 1.93153 1.91849 1.91740 1.87957 1.98916 1.88501 1.91212 1.89946 1.91084 1.86289 1.97902 1.89098 1.92386 1.91394 1.91127 1.83946 2.11208 2.09271 2.07839 2.13165 2.06284 2.08831 2.09448 2.08985 2.09877 2.11493 2.07747 2.09077 2.11983 1.94609 2.21488 2.10118 2.07612 2.10562 2.08470 2.09972 2.09863 1.96520 1.91046 1.91922 1.89873 1.89486 1.87296 1.94429 1.92112 1.92591 1.88898 1.90888 1.87289 1.90952 1.84281 1.84016 1.96511 1.96052 1.93739 1.91198 1.84518 1.83808 1.95327 1.96942 1.93789 -2.22454 -0.19464 0.09765 -2.97471 1.69447 -1.43373 -1.30326 1.85172 1.57099 -2.59796 -0.54447 -1.71589 0.39835 2.45183 -1.62181 0.47367 2.53754 1.66519 -2.52252 -0.45865 1.95145 1.06874 -1.03099 -3.07836 -1.11321 3.07025 1.02288 3.13882 1.03909 -1.00828 -0.77058 1.34229 -2.91811 1.44640 -2.72391 -0.70113 -2.84310 -0.73023 1.29256 -0.57407 2.64139 -2.75251 0.46295 1.49652 -1.57120 -0.82841 1.30054 -2.97814 1.24527 -2.90896 -0.90446 -2.97265 -0.84369 1.16081 0.26274 -2.90837 -1.84206 1.27001 2.41097 -0.76014 0.30809 -2.83415 -1.80802 1.33293 2.46472 -0.67751 -0.02168 -3.13333 3.12055 0.00889 0.00162 3.12975 -3.14060 -0.01246 -3.10994 0.03709 0.00289 -3.13327 3.13244 -0.03358 0.00427 3.12144 -0.01119 -3.13516 3.12493 0.00095 0.00754 3.13153 -3.10921 0.01477 3.12441 1.08110 -1.12152 1.00349 -1.03982 3.04075 -1.02947 -3.07278 1.00779 3.08678 1.04613 -1.15474 0.97243 -1.06822 3.01410 -1.06271 -3.10337 0.97895 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.006229 0.001014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.506284e-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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 16 16 17 18 18 18 19 19 19 20 20 21 21 20 21 6 15 15 13 18 19 40 41 8 9 15 22 10 23 24 12 25 26 11 27 28 12 13 14 16 17 29 17 30 31 20 32 33 21 34 35 36 37 38 39 1.8991 1.9009 1.4993 1.4072 1.2543 1.4461 1.4705 1.4684 1.035 1.0439 1.549 1.5456 1.5292 1.1101 1.5424 1.1072 1.1029 1.528 1.1084 1.105 1.5253 1.1095 1.1061 1.423 1.4318 1.4176 1.415 1.4083 1.0971 1.4122 1.0957 1.0953 1.5421 1.1075 1.1071 1.541 1.106 1.1078 1.1004 1.0998 1.1002 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 13 13 18 3 3 40 8 8 8 9 9 15 7 7 7 10 10 23 7 7 7 12 12 25 8 8 8 11 11 27 10 10 12 9 9 11 5 5 11 12 12 17 3 3 4 13 13 17 14 14 16 5 5 5 20 20 32 5 5 5 21 21 34 1 1 1 18 18 36 2 2 2 19 19 38 3 5 5 5 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 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 18 19 19 40 41 41 9 15 22 15 22 22 10 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 12 13 13 11 14 14 11 16 16 17 29 29 4 7 7 17 30 30 16 31 31 20 32 33 32 33 33 21 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 113.396 119.4524 119.5288 120.5031 102.4463 105.0844 111.2095 110.1676 114.0868 108.6344 110.5473 108.4132 104.7035 111.184 107.4188 110.6693 109.9221 109.8609 107.6924 113.9686 108.0041 109.559 108.8321 109.4783 106.7374 113.387 108.3457 110.2333 109.6645 109.504 105.3914 121.0132 119.9032 119.0836 122.1346 118.1925 119.6515 120.0034 119.7431 120.2491 121.1767 119.0307 119.7919 121.4587 111.491 126.914 120.3893 118.9518 120.6438 119.4442 120.3045 120.2436 112.6055 109.4592 109.9591 108.7858 108.5677 107.3145 111.4057 110.0736 110.3425 108.2273 109.3696 107.3099 109.4064 105.5869 105.4335 112.5912 112.3313 111.0036 109.5461 105.7217 105.3142 111.9136 112.8411 111.0336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 15 15 6 6 18 18 19 19 13 13 13 19 19 19 13 13 13 18 18 18 3 9 9 9 15 15 15 22 22 22 8 8 8 15 15 15 22 22 22 8 8 9 9 22 22 7 7 7 23 23 23 24 24 24 7 7 25 25 26 26 8 8 27 27 28 28 10 10 13 13 10 10 12 12 9 9 11 11 5 5 11 11 12 12 29 29 13 13 30 30 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 6 6 15 15 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 40 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 40 41 4 7 11 16 11 16 20 32 33 20 32 33 21 34 35 21 34 35 41 10 23 24 10 23 24 10 23 24 12 25 26 12 25 26 12 25 26 3 4 3 4 3 4 11 27 28 11 27 28 11 27 28 11 14 11 14 11 14 12 13 12 13 12 13 9 14 9 14 5 16 5 16 17 29 17 29 17 30 17 30 16 31 16 31 14 31 14 31 1 36 37 1 36 37 1 36 37 2 38 39 2 38 39 2 38 -127.5101 -11.2022 5.6049 -170.4293 97.1434 -82.0888 -74.6628 106.105 90.0066 -148.8573 -31.2034 -98.2688 22.8674 140.5213 -92.8779 27.1845 145.4357 95.4037 -144.5339 -26.2827 111.8093 61.2456 -59.0587 -176.3675 -63.7673 175.9284 58.6196 179.8635 59.5593 -57.7496 -44.1481 76.9117 -167.1871 82.864 -156.0762 -40.175 -162.9015 -41.8417 74.0595 -33.0123 151.2193 -157.8233 26.4082 85.6185 -90.15 -47.4751 74.5082 -170.6423 71.3375 -166.6792 -51.8297 -170.3283 -48.3451 66.5045 15.0356 -166.6516 -105.5622 72.7506 138.1186 -43.5687 17.6518 -162.3779 -103.5936 76.3768 141.2191 -38.8105 -1.2253 -179.5141 178.8041 0.5153 0.0823 179.3106 -179.9468 -0.7185 -178.1927 2.1192 0.1633 -179.5248 179.4745 -1.9277 0.2441 178.842 -0.6434 -179.6321 179.0423 0.0536 0.4359 179.4252 -178.138 0.8512 178.9962 61.9225 -64.2772 57.4765 -59.5973 174.203 -59.0035 -176.0773 57.723 176.8553 59.9354 -66.1667 55.7089 -61.211 172.6869 -60.8953 -177.8152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0786999999998 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3.254388 4.072731 2.916134 4.558639 2.550539 1.542425 3.021839 0.000000 6.038247 5.730973 4.146473 4.124292 2.492305 5.332892 2.940070 2.563892 2.583199 1.525347 0.000000 7.078978 6.811093 4.322125 3.615342 3.785777 5.478330 2.577330 2.905580 1.528024 2.566769 1.422996 0.000000 5.021210 4.994544 5.322892 5.268500 1.446053 6.364158 4.366342 3.876117 3.882281 2.560102 1.431753 2.460795 0.000000 7.230599 7.204823 5.582124 4.459570 4.266339 6.596573 3.869561 4.311388 2.528038 3.862235 2.455663 1.417557 2.820337 0.000000 9.380257 7.197196 1.407205 1.254325 5.585722 2.429773 1.529223 2.582910 2.527173 3.114160 3.531844 3.287842 4.812422 4.445618 0.000000 5.258238 5.545183 6.384111 5.872091 2.474591 7.345178 5.225246 5.012714 4.363115 3.861868 2.468473 2.836398 1.415012 2.435747 5.659771 0.000000 6.418411 6.657011 6.500235 5.533515 3.771439 7.453617 5.031125 5.192532 3.838914 4.375982 2.850750 2.461607 2.453257 1.408254 5.514119 1.412235 0.000000 2.816118 5.092231 6.774516 7.378533 1.470514 7.859406 6.068695 5.000186 5.918974 3.675144 3.448962 4.697146 2.518854 5.146968 6.658196 3.310479 4.589935 0.000000 5.086355 2.819249 5.502669 6.119087 1.468411 6.206487 5.613115 4.836376 5.717687 3.308729 3.264838 4.566991 2.518012 5.155916 5.590516 3.501416 4.737378 2.551611 0.000000 1.899081 5.491681 8.181856 8.559069 2.506715 9.214883 7.376917 6.424679 7.006379 5.099378 4.575950 5.645236 3.362909 5.745867 7.961171 3.562854 4.855036 1.542056 3.468945 0.000000 5.428933 1.900934 6.664342 6.989469 2.486455 7.158538 6.856192 6.257192 6.787491 4.730740 4.391343 5.513030 3.368906 5.784976 6.681149 3.830529 5.078813 3.423284 1.540959 3.723463 0.000000 9.449649 8.765080 2.839918 2.956365 6.271125 4.105175 1.110055 2.174967 2.169107 3.501039 3.978341 3.493592 5.409957 4.682121 2.105343 6.232147 5.934743 6.998372 6.669764 8.323479 7.947443 0.000000 7.238352 7.947213 3.832515 4.593269 4.707388 5.331664 2.156914 1.107249 2.732970 2.183793 2.913342 3.121687 4.136007 4.408675 3.504340 5.170973 5.286369 5.023313 5.395287 6.382980 6.830006 2.468288 0.000000 7.999962 7.393724 2.514359 4.093503 5.009463 3.946851 2.195865 1.102894 3.502108 2.179755 3.501819 3.967503 4.716986 5.382545 2.842437 5.952738 6.233658 5.532764 5.209148 7.032673 6.677164 2.504125 1.784551 0.000000 8.388576 8.785798 4.567540 3.884222 5.609971 5.846703 2.162556 2.898041 1.108446 3.605995 3.196089 2.158001 4.420580 2.900858 3.435364 4.814364 4.200634 6.231558 6.437440 7.268429 7.555415 2.361930 2.656826 3.852187 0.000000 9.210733 8.278819 4.005333 2.512896 5.828249 4.959860 2.180247 3.485893 1.104998 3.933185 3.383339 2.163773 4.562667 2.710253 2.621029 4.833612 4.083037 6.798093 6.362794 7.806240 7.283677 2.593574 3.784078 4.340827 1.776271 0.000000 6.867574 5.061984 2.709485 3.777896 3.105236 3.796851 2.896895 2.165048 3.585880 1.109529 2.167204 3.178814 2.974281 4.415464 2.888896 4.276500 4.866165 4.088247 2.978358 5.499675 4.344433 3.866709 3.078057 2.422656 4.368475 4.301228 0.000000 5.529036 5.737838 4.102591 5.162346 2.606448 5.379525 3.506422 2.186902 3.959236 1.106080 2.162565 3.385598 2.722984 4.557315 4.158272 4.097120 4.849164 2.970746 3.101228 4.484272 4.614189 4.335143 2.475021 2.565752 4.360105 4.941657 1.762359 0.000000 8.197789 8.161399 6.038430 4.585533 5.363390 6.989296 4.199909 4.924437 2.700125 4.737653 3.444611 2.173127 3.917373 1.097093 4.760342 3.430751 2.173027 6.217590 6.222696 6.768276 6.806153 4.829403 4.964449 5.987460 2.896105 2.522885 5.280882 5.500573 0.000000 4.831141 5.357232 7.306618 6.848404 2.679546 8.198774 6.287417 5.985014 5.458683 4.727862 3.454132 3.931766 2.168815 3.434354 6.662958 1.095671 2.184551 3.308317 3.616235 3.097742 3.564928 7.307150 6.133016 6.873860 5.890927 5.905815 5.060212 4.803736 4.343834 0.000000 6.886959 7.282095 7.493593 6.332806 4.652520 8.380005 6.000964 6.254024 4.704811 5.471268 3.946018 3.452634 3.446143 2.177033 6.447311 2.179968 1.095293 5.381503 5.594616 5.381931 5.711490 6.853075 6.305023 7.306926 4.981064 4.791809 5.939882 5.923779 2.506034 2.522413 0.000000 2.947473 4.966862 6.882399 7.801294 2.115176 7.913991 6.472737 5.247967 6.563414 3.959952 4.122027 5.469457 3.381055 6.084467 6.988335 4.329875 5.620034 1.107474 2.633944 2.168952 3.577850 7.363998 5.324618 5.571676 6.903967 7.478865 4.219230 3.074969 7.162339 4.320958 6.447106 0.000000 2.958398 6.080461 6.693436 7.286519 2.121183 7.922426 5.665892 4.545474 5.470136 3.456891 3.254932 4.370806 2.641514 4.878689 6.488160 3.437697 4.500779 1.107069 3.382808 2.165813 4.417395 6.498044 4.346728 5.138453 5.605776 6.429595 4.139382 2.704245 5.890074 3.650957 5.323944 1.783784 0.000000 6.087012 2.925250 4.534106 5.137171 2.119962 5.146105 4.894980 4.297743 5.127379 2.855259 2.946060 4.141719 2.625674 4.869182 4.658671 3.688287 4.698871 3.399897 1.105977 4.453207 2.159603 5.956360 5.037042 4.627229 5.968495 5.681933 2.240106 2.976646 5.873029 4.042743 5.616089 3.517691 4.028221 0.000000 4.988167 2.992275 5.743029 6.729399 2.124693 6.438540 6.054388 5.064823 6.369125 3.622792 3.962767 5.346405 3.376358 6.077257 6.060111 4.467986 5.726728 2.661539 1.107763 3.675925 2.175775 7.042745 5.595541 5.237890 7.035282 7.098786 3.251411 3.149148 7.150572 4.555019 6.610625 2.267492 3.498786 1.783084 0.000000 2.437316 4.845277 8.549517 8.935389 2.824515 9.446541 7.997340 7.082721 7.676712 5.654498 5.159200 6.273545 3.855436 6.339914 8.406357 3.998364 5.355688 2.211932 3.358005 1.100430 3.197208 8.996334 7.174879 7.633329 8.054076 8.410386 5.862755 5.082136 7.374586 3.349657 5.818553 2.538188 3.103377 4.423170 3.527081 0.000000 2.434673 6.013800 8.398227 8.491060 2.838225 9.458700 7.350126 6.567382 6.754806 5.308394 4.491690 5.334923 3.228308 5.187233 7.993489 3.013969 4.164457 2.208214 3.991791 1.099776 4.146535 8.289965 6.463989 7.312619 6.956272 7.484802 5.806961 4.858228 6.138424 2.439566 4.542550 3.102096 2.518614 4.855752 4.436813 1.813287 0.000000 5.877226 2.440773 6.751422 6.702014 2.774939 7.213079 6.781550 6.404625 6.510737 4.920401 4.274301 5.175260 3.202197 5.220441 6.567150 3.310001 4.417548 3.887673 2.202368 4.042969 1.100195 7.890934 6.979080 6.955291 7.304981 6.878337 4.587857 5.001437 6.173939 2.994989 4.930466 4.302495 4.776822 2.528063 3.105386 3.590008 4.179300 0.000000 4.786076 2.435031 7.631015 8.017324 2.836757 8.186436 7.704822 6.984697 7.585965 5.442982 5.088192 6.246085 3.910653 6.435554 7.655356 4.241612 5.577666 3.322230 2.214020 3.236751 1.100403 8.784617 7.443674 7.406171 8.264960 8.144511 5.181327 5.145657 7.473352 3.741179 6.120256 3.393508 4.405965 3.098393 2.528330 2.457014 3.767669 1.813937 0.000000 10.315244 6.264108 1.997007 3.394037 6.409697 1.034969 4.350482 4.552043 5.483937 4.542018 5.387186 5.770508 6.247685 6.886495 3.079395 7.290735 7.579813 7.537062 5.690534 8.875448 6.579419 4.819591 5.642283 4.164185 6.423460 5.600736 3.609014 5.236431 7.405844 8.050410 8.522391 7.490715 7.723236 4.639317 5.828595 9.009268 9.211784 6.732142 7.590884 0.000000 10.898048 7.070423 2.037701 2.089888 6.849012 1.043857 3.872957 4.646628 4.768422 4.842553 5.330456 5.282756 6.325488 6.239984 2.357506 7.140014 7.109091 8.084939 6.360144 9.351507 7.169551 4.246817 5.684155 4.539738 5.735690 4.569921 4.120748 5.777173 6.532773 7.994999 7.954862 8.260190 8.172606 5.268275 6.753384 9.562308 9.493448 7.067330 8.238896 1.715371 0.000000 0.2923581 0.1422193 0.1172235 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= 246 246 246 249 250 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75190 LenC2= 13104 LenP2D= 40807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.68D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 250 250 250 250 250 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1761.94883747432 -1761.87050967934 0.078327794980 -1762.15858996220 -0.288080282859 -1762.17443065547 -0.015840693279 -1762.31695788299 -0.142527227515 -1762.31936482138 -0.002406938390 -1762.32011445256 -0.000749631179 -1762.32023677046 -0.000122317901 -1762.32024250618 -0.000005735724 -1762.32021297103 0.000029535154 -1762.32021522437 -0.000002253341 -1762.32021468252 0.000000541851 -1762.32021545277 -0.000000770251 -1762.32021546556 -0.000000012792 -1762.32021546648 -0.000000000916 -1762.32021546661 -0.000000000130 -1762.32021546663 -0.000000000020 -1762.32021547 17 1.757187645206e+03 -8.091122888482e+03 2.601550342474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91045029e+00 -7.79366749e-01 -8.59398264e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024771444 -0.018030998 -0.031885269 -0.002126795 0.043352430 0.006803230 0.008146864 -0.008842434 -0.014448851 -0.007877268 0.020102887 0.023065299 -0.002309746 0.007458055 -0.015229194 0.012728315 0.018276302 -0.000078190 0.012447044 -0.014034994 -0.001459426 -0.003868861 -0.000324188 -0.006355232 -0.004461815 0.000464373 0.000934296 0.003545714 -0.002056912 -0.003071761 0.005291195 0.002909211 -0.005581838 0.003914447 -0.002621054 0.000471115 -0.007658281 0.000117076 0.003334150 0.002970795 -0.002382391 0.002537385 -0.023982197 -0.029356654 0.002543188 -0.006742136 -0.003667526 0.008964932 0.000175883 -0.007784709 0.010885046 0.003378022 -0.001659765 -0.001790471 0.004599839 0.000777636 -0.000597976 0.008279520 0.008542421 0.024430607 -0.002692624 -0.026024255 0.004482097 0.003715898 -0.000986900 -0.005904340 -0.000228306 -0.006198837 -0.001633102 0.003586089 0.002578438 -0.004343088 0.003255852 -0.006578442 -0.002479289 0.002924253 -0.000713158 0.003983171 -0.000316158 0.007660163 0.000200800 -0.007122888 0.003100496 -0.001891382 0.005429684 -0.002883884 0.003080707 -0.005863820 0.003020492 -0.001249772 -0.002123383 -0.002696131 0.005804469 -0.002521194 0.005331510 -0.004920129 0.002050578 -0.006759781 -0.001413551 0.006186043 0.004051851 0.004052222 -0.003369277 0.001749424 -0.005684740 -0.001399674 0.005982444 0.001926806 0.003384149 -0.003332476 0.003669011 0.003847814 -0.004028603 0.002683863 -0.005206412 -0.002780907 -0.003151967 0.016634628 0.001576211 0.008839234 -0.001850348 0.016693581 -0.009522062 0.043352430 0.009670113 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1762.35234469778 -1762.35239979508 -0.000055097306 -1762.35239989788 -0.000000102796 -1762.35240006563 -0.000000167748 -1762.35240036376 -0.000000298129 -1762.35240038645 -0.000000022689 -1762.35240038737 -0.000000000925 -1762.35240038750 -0.000000000129 -1762.35240038745 0.000000000046 -1762.35240039 9 1.755608166194e+03 -8.030069470627e+03 2.571442067526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.687099 -100.686761 -18.845843 -18.779634 -14.054052 -14.018139 -10.040715 -9.958140 -9.957668 -9.950165 -9.949781 -9.949197 -9.940748 -9.925002 -9.924677 -9.915370 -9.914825 -9.913734 -9.913555 -9.912464 -9.911800 -9.165689 -9.165352 -6.991240 -6.990858 -6.977999 -6.977737 -6.977695 -6.977423 -1.038716 -0.956245 -0.869647 -0.800633 -0.785933 -0.772505 -0.764670 -0.752623 -0.711125 -0.691694 -0.688074 -0.672373 -0.632714 -0.603351 -0.583314 -0.574465 -0.568512 -0.545552 -0.527492 -0.513452 -0.481256 -0.474793 -0.454014 -0.451391 -0.447387 -0.440574 -0.431738 -0.418414 -0.417068 -0.414760 -0.402910 -0.393582 -0.388766 -0.380233 -0.371708 -0.368744 -0.361553 -0.355668 -0.351574 -0.347968 -0.346558 -0.340677 -0.331041 -0.326384 -0.321906 -0.313823 -0.308612 -0.293212 -0.289194 -0.259263 -0.255756 -0.254029 -0.252413 -0.250405 -0.231206 -0.225034 -0.215375 -0.188293 -0.064140 -0.051085 -0.045691 -0.035618 -0.024587 -0.021685 0.047783 0.060117 0.067413 0.074170 0.080439 0.084737 0.091836 0.096492 0.100799 0.105877 0.109609 0.111576 0.119115 0.124521 0.136339 0.141322 0.145367 0.146911 0.152407 0.154611 0.162400 0.164205 0.167780 0.174552 0.178209 0.185644 0.186998 0.195359 0.200405 0.201252 0.209229 0.216961 0.222592 0.227826 0.236880 0.251862 0.253245 0.262869 0.269951 0.273046 0.286068 0.294766 0.301337 0.309662 0.318331 0.322969 0.325651 0.333351 0.336586 0.343354 0.364116 0.365572 0.367625 0.372660 0.379921 0.383244 0.384499 0.395158 0.398129 0.406247 0.409033 0.410553 0.423337 0.429043 0.438140 0.444489 0.451052 0.456072 0.475582 0.477020 0.479306 0.488551 0.495668 0.501710 0.517952 0.529267 0.556518 0.561288 0.561957 0.573336 0.586825 0.604606 0.617001 0.622950 0.626255 0.640295 0.668896 0.684501 0.693640 0.697207 0.712634 0.715959 0.728263 0.735318 0.744513 0.761404 0.768815 0.799534 0.811576 0.816885 0.834366 0.844481 0.860461 0.872300 0.888357 0.897975 0.901555 0.914874 0.931778 0.939548 0.947328 0.953215 0.969761 0.979968 0.989581 0.999117 1.014537 1.026755 1.040738 1.059743 1.081122 1.082593 1.093375 1.105624 1.120917 1.128829 1.158850 1.179194 1.200494 1.203676 1.216527 1.227688 1.258304 1.274177 1.297430 1.328126 1.330191 1.411645 1.438366 1.469624 1.491947 1.534805 1.628660 1.708784 5.905289 5.906502 5.906737 5.908791 5.922932 5.928203 8.651076 8.685209 22.311994 22.415991 22.485544 22.498869 22.546600 22.569361 22.603871 22.611234 22.616753 22.627996 22.663892 22.685276 22.702549 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22404 0.97395 1.01238 1.08014 0.92931 1.79520 1.79979 1.79242 0.22842 0.22807 0.22861 0.82138 0.88010 0.78654 0.84974 0.92182 0.77625 0.74383 1.22405 0.97393 1.01242 1.07966 0.92954 1.80180 1.78300 1.80263 0.22794 0.22935 0.22787 0.90520 0.66657 0.91571 0.96848 0.59746 0.98772 1.13261 0.85900 0.97258 0.91255 1.20221 0.96535 1.17849 0.42487 0.20964 0.37843 1.13253 0.85916 0.97532 0.85851 1.05356 1.26443 1.05904 0.36900 0.44725 0.23990 1.15904 0.83130 0.79064 0.75953 1.08191 0.90798 1.10813 0.28339 0.06894 0.27183 1.15984 0.83048 0.89418 0.83421 1.09026 0.76879 1.03878 0.43326 0.11845 0.25904 1.17429 0.81405 0.72198 0.61969 0.90174 0.84683 0.88650 0.12283 0.07556 0.04092 1.17427 0.81420 0.71931 0.66568 0.85782 0.92343 0.88401 0.07624 0.18183 0.14973 1.17423 0.81416 0.71881 0.68689 0.87849 0.89789 0.90924 0.12948 0.18072 0.17863 1.17422 0.81413 0.71848 0.66599 0.89582 0.90721 0.88326 0.13635 0.17257 0.15354 1.17439 0.81369 0.74976 0.46232 0.90020 0.81996 0.86128 -0.06809 0.11546 0.03838 1.17438 0.81382 0.75254 0.43650 0.88468 0.82240 0.87695 -0.06093 0.05343 -0.06417 1.17438 0.81389 0.75472 0.38787 0.88113 0.81703 0.86852 -0.08116 0.08317 0.00524 1.17437 0.81402 0.75071 0.57217 0.91317 0.82703 0.87885 0.11462 0.22420 0.13197 1.17467 0.81385 0.80754 0.27361 0.75801 0.84762 0.81954 0.16206 0.06732 0.07660 1.17440 0.81397 0.75463 0.54623 0.91858 0.82788 0.86700 0.18982 0.17982 0.10613 1.17440 0.81411 0.75301 0.53908 0.90378 0.82032 0.88725 0.01522 0.17610 0.17205 1.17435 0.81420 0.73492 0.61738 0.82985 0.94226 0.85409 0.04658 0.18818 0.14354 1.17435 0.81419 0.73490 0.61573 0.93315 0.77421 0.92179 0.14851 0.06159 0.13723 1.17455 0.81398 0.74091 0.76996 0.81802 0.92573 0.81937 0.10618 0.24916 0.15624 1.17455 0.81397 0.73969 0.77731 0.93925 0.67420 0.94857 0.21638 0.09189 0.20832 0.50886 0.23080 0.51302 0.27261 0.51225 0.24794 0.51110 0.25566 0.50822 0.23181 0.51217 0.25399 0.51243 0.24433 0.51601 0.24552 0.51511 0.24627 0.51568 0.25375 0.51229 0.26196 0.51191 0.24743 0.51338 0.25389 0.51271 0.26314 0.51201 0.23179 0.51179 0.21586 0.51036 0.21749 0.51229 0.23096 0.50062 0.20298 0.48645 0.19191 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.071988 -0.077152 -0.235714 -0.258699 -0.262705 -0.427285 -0.204392 -0.446512 -0.568548 -0.521573 0.132642 0.310425 0.295215 -0.401117 0.199180 -0.378448 -0.255334 -0.345342 -0.315660 -0.574086 -0.584143 0.260340 0.214370 0.239806 0.233238 0.259973 0.233846 0.243244 0.238467 0.238613 0.230565 0.225748 0.240663 0.232726 0.224150 0.256199 0.272353 0.272147 0.256752 0.296401 0.321635 0.00000 2.34111819e-01 -7.04472660e-01 5.44705635e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5951 -1.7906 0.1385 1.8919 -163.1086 -143.6312 -140.7288 -5.7067 -9.3739 -5.2266 -13.9524 5.5250 8.4274 -5.7067 -9.3739 -5.2266 153.5417 -107.0601 54.7345 121.3124 -30.3575 73.3766 48.9593 -36.4485 15.5880 36.3309 -8674.2303 -3340.5025 -1459.6336 -285.9595 -495.6835 290.3024 -104.5325 -319.9990 -80.5748 -1847.2574 -1655.2208 -751.4160 -5.9691 -38.8920 -8.0457 0 -1762.3524004 5.386E-9 7.71E-6 -10.3732613,4.1077115,6.2655498,-4.2428141,-6.9692554,-3.8858567 C01 [X(C15H20Cl2N2O2)] 0.2341118 -0.7044727 0.0544706 @ -0.000007692 -0.000006116 -0.000014430 -0.000001985 0.000003986 0.000003071 0.000001711 -0.000004737 0.000005724 0.000001069 -0.000001009 0.000016474 -0.000022628 -0.000009777 0.000026366 -0.000002147 -0.000000753 -0.000001210 0.000034371 0.000011122 0.000004309 -0.000009389 0.000000356 0.000000859 -0.000016504 -0.000002561 0.000007361 -0.000002934 0.000000039 0.000001760 -0.000008652 0.000002124 -0.000000356 0.000006243 0.000001751 -0.000002660 0.000018781 -0.000007546 -0.000006122 -0.000000824 -0.000004491 0.000002024 -0.000006848 0.000007881 -0.000023978 -0.000006184 0.000009843 -0.000007593 0.000003090 -0.000004259 -0.000002453 0.000000882 0.000000278 -0.000014080 -0.000000012 0.000014849 -0.000001355 0.000019426 0.000008199 0.000011554 0.000000726 -0.000015889 -0.000004118 -0.000011530 -0.000000597 0.000003335 0.000002753 0.000002827 0.000000348 0.000004225 0.000002891 0.000002093 0.000000491 -0.000000803 0.000000928 -0.000000227 0.000000034 -0.000002020 0.000002362 -0.000002279 0.000004966 0.000005745 0.000001071 -0.000001453 -0.000001634 0.000000067 -0.000001782 0.000000876 -0.000005958 -0.000002154 -0.000002336 -0.000000990 -0.000003150 0.000003063 -0.000002260 -0.000003187 -0.000000415 0.000002660 -0.000002398 -0.000003866 -0.000002389 -0.000002645 0.000002487 0.000000184 0.000001005 -0.000000312 -0.000005071 -0.000005792 0.000000277 0.000000616 -0.000005766 -0.000003473 0.000000544 -0.000001532 0.000002792 -0.000002703 -0.000000435 0.000001708 0.000005627 0.000013863 -0.000003487 0.000003239 0.000004631 311.0786999999998 AuxInfo=1/0/N:17,14,16,8,10,20,21,18,19,9,12,7,11,13,15,1,2,6,5,4,3/E:(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,11.3,13.3,14.3,15.3,20.1/rA:41ClClOO1NNCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s7;s8;s10;s9s11;s5s11;s12;s3s4s7;s13;s14s16;s5;s5;s1s18;s2s19;s7;s8;s8;s9;s9;s10;s10;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000129196 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H20Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.0786999999998 0 1 AuxInfo=1/0/N:17,14,16,8,10,20,21,18,19,9,12,7,11,13,15,1,2,6,5,4,3/E:(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,11.3,13.3,14.3,15.3,20.1/rA:41ClClOO1NNCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s7;s8;s10;s9s11;s5s11;s12;s3s4s7;s13;s14s16;s5;s5;s1s18;s2s19;s7;s8;s8;s9;s9;s10;s10;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15596.inp" -scrdir="/scratch/" chk=000129196-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 000129196 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000236 0.000063 0.097774 0.026642 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.159712e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1940.6668657970 266 608 266 87 87 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0786999999998 AuxInfo=1/0/N:17,14,16,8,10,20,21,18,19,9,12,7,11,13,15,1,2,6,5,4,3/E:(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,11.3,13.3,14.3,15.3,20.1/rA:41ClClOO1NNCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s7;s8;s10;s9s11;s5s11;s12;s3s4s7;s13;s14s16;s5;s5;s1s18;s2s19;s7;s8;s8;s9;s9;s10;s10;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.039851 0.000000 9.525752 6.912326 0.000000 10.106902 7.413975 2.322909 0.000000 4.172770 4.162746 5.762785 6.171882 0.000000 10.652898 7.033865 1.499330 2.677379 6.731574 0.000000 8.617227 7.711230 2.428064 2.493188 5.238046 3.787829 0.000000 7.488662 7.191460 2.788342 3.739977 4.411447 4.279814 1.549004 0.000000 8.312346 7.891637 3.743341 2.912293 5.075334 4.947081 1.545615 2.537558 0.000000 6.350021 5.771386 3.254387 4.072731 2.916134 4.558639 2.550539 1.542425 3.021839 0.000000 6.038247 5.730972 4.146473 4.124291 2.492305 5.332892 2.940071 2.563892 2.583200 1.525348 0.000000 7.078978 6.811093 4.322125 3.615342 3.785777 5.478330 2.577330 2.905580 1.528024 2.566770 1.422997 0.000000 5.021209 4.994543 5.322892 5.268500 1.446053 6.364158 4.366342 3.876117 3.882281 2.560103 1.431752 2.460795 0.000000 7.230600 7.204823 5.582124 4.459570 4.266339 6.596573 3.869561 4.311388 2.528038 3.862236 2.455662 1.417557 2.820337 0.000000 9.380257 7.197196 1.407205 1.254325 5.585721 2.429774 1.529223 2.582909 2.527172 3.114160 3.531844 3.287842 4.812421 4.445617 0.000000 5.258238 5.545182 6.384111 5.872091 2.474591 7.345178 5.225246 5.012714 4.363115 3.861869 2.468473 2.836398 1.415013 2.435747 5.659771 0.000000 6.418412 6.657011 6.500234 5.533514 3.771439 7.453617 5.031125 5.192532 3.838913 4.375982 2.850749 2.461607 2.453257 1.408254 5.514119 1.412235 0.000000 2.816118 5.092230 6.774516 7.378533 1.470515 7.859406 6.068694 5.000185 5.918974 3.675144 3.448961 4.697146 2.518854 5.146968 6.658195 3.310478 4.589935 0.000000 5.086354 2.819248 5.502669 6.119087 1.468411 6.206488 5.613115 4.836376 5.717687 3.308730 3.264837 4.566992 2.518012 5.155916 5.590516 3.501417 4.737379 2.551611 0.000000 1.899081 5.491681 8.181856 8.559069 2.506716 9.214883 7.376916 6.424678 7.006379 5.099378 4.575949 5.645236 3.362908 5.745867 7.961170 3.562854 4.855036 1.542056 3.468944 0.000000 5.428932 1.900934 6.664342 6.989469 2.486455 7.158539 6.856192 6.257192 6.787492 4.730741 4.391343 5.513031 3.368906 5.784977 6.681150 3.830530 5.078814 3.423284 1.540959 3.723463 0.000000 9.449649 8.765080 2.839917 2.956364 6.271125 4.105174 1.110055 2.174967 2.169107 3.501039 3.978342 3.493592 5.409957 4.682121 2.105342 6.232148 5.934743 6.998372 6.669763 8.323478 7.947444 0.000000 7.238352 7.947212 3.832515 4.593269 4.707387 5.331664 2.156915 1.107249 2.732971 2.183792 2.913343 3.121687 4.136007 4.408675 3.504340 5.170974 5.286369 5.023313 5.395286 6.382979 6.830006 2.468289 0.000000 7.999962 7.393723 2.514359 4.093503 5.009463 3.946851 2.195865 1.102893 3.502107 2.179754 3.501819 3.967503 4.716986 5.382545 2.842437 5.952738 6.233658 5.532763 5.209148 7.032673 6.677164 2.504125 1.784551 0.000000 8.388576 8.785798 4.567541 3.884222 5.609972 5.846703 2.162555 2.898041 1.108446 3.605995 3.196090 2.158001 4.420580 2.900858 3.435364 4.814365 4.200635 6.231558 6.437440 7.268429 7.555416 2.361930 2.656827 3.852186 0.000000 9.210734 8.278819 4.005334 2.512896 5.828250 4.959860 2.180248 3.485894 1.104999 3.933186 3.383340 2.163773 4.562668 2.710253 2.621029 4.833612 4.083037 6.798093 6.362795 7.806240 7.283678 2.593575 3.784079 4.340827 1.776272 0.000000 6.867575 5.061984 2.709484 3.777895 3.105236 3.796851 2.896895 2.165048 3.585880 1.109529 2.167204 3.178815 2.974281 4.415463 2.888895 4.276501 4.866165 4.088248 2.978358 5.499675 4.344434 3.866708 3.078057 2.422656 4.368475 4.301228 0.000000 5.529036 5.737837 4.102591 5.162345 2.606447 5.379525 3.506421 2.186902 3.959236 1.106080 2.162565 3.385598 2.722983 4.557315 4.158272 4.097120 4.849163 2.970746 3.101228 4.484272 4.614189 4.335142 2.475021 2.565752 4.360105 4.941657 1.762359 0.000000 8.197789 8.161398 6.038430 4.585533 5.363390 6.989296 4.199909 4.924438 2.700125 4.737654 3.444611 2.173127 3.917373 1.097092 4.760342 3.430751 2.173026 6.217590 6.222696 6.768275 6.806153 4.829404 4.964450 5.987460 2.896106 2.522886 5.280881 5.500573 0.000000 4.831141 5.357232 7.306618 6.848403 2.679546 8.198773 6.287417 5.985013 5.458683 4.727862 3.454132 3.931767 2.168815 3.434354 6.662957 1.095671 2.184552 3.308317 3.616235 3.097742 3.564928 7.307150 6.133016 6.873860 5.890927 5.905815 5.060212 4.803735 4.343833 0.000000 6.886960 7.282095 7.493593 6.332807 4.652520 8.380006 6.000964 6.254024 4.704811 5.471269 3.946018 3.452634 3.446144 2.177033 6.447311 2.179968 1.095294 5.381502 5.594617 5.381931 5.711490 6.853076 6.305023 7.306926 4.981065 4.791810 5.939882 5.923779 2.506033 2.522413 0.000000 2.947474 4.966861 6.882398 7.801293 2.115176 7.913991 6.472736 5.247966 6.563414 3.959951 4.122027 5.469457 3.381054 6.084467 6.988334 4.329876 5.620034 1.107474 2.633943 2.168952 3.577850 7.363998 5.324618 5.571675 6.903967 7.478866 4.219230 3.074969 7.162339 4.320958 6.447106 0.000000 2.958398 6.080461 6.693437 7.286519 2.121184 7.922427 5.665892 4.545475 5.470137 3.456892 3.254932 4.370807 2.641514 4.878689 6.488161 3.437697 4.500779 1.107068 3.382808 2.165812 4.417395 6.498044 4.346728 5.138454 5.605776 6.429596 4.139383 2.704245 5.890074 3.650957 5.323945 1.783784 0.000000 6.087012 2.925249 4.534105 5.137171 2.119961 5.146105 4.894980 4.297742 5.127378 2.855259 2.946060 4.141719 2.625674 4.869182 4.658671 3.688287 4.698872 3.399897 1.105977 4.453207 2.159604 5.956360 5.037042 4.627229 5.968496 5.681934 2.240106 2.976646 5.873029 4.042742 5.616089 3.517691 4.028221 0.000000 4.988168 2.992274 5.743028 6.729399 2.124693 6.438541 6.054388 5.064823 6.369125 3.622792 3.962767 5.346405 3.376358 6.077258 6.060111 4.467986 5.726729 2.661539 1.107762 3.675925 2.175774 7.042745 5.595541 5.237890 7.035282 7.098786 3.251412 3.149148 7.150572 4.555019 6.610625 2.267492 3.498787 1.783084 0.000000 2.437316 4.845277 8.549517 8.935389 2.824516 9.446542 7.997340 7.082721 7.676712 5.654499 5.159200 6.273546 3.855436 6.339915 8.406357 3.998364 5.355688 2.211932 3.358005 1.100431 3.197208 8.996335 7.174879 7.633329 8.054076 8.410386 5.862756 5.082137 7.374586 3.349657 5.818553 2.538188 3.103377 4.423170 3.527081 0.000000 2.434674 6.013800 8.398227 8.491060 2.838226 9.458701 7.350126 6.567382 6.754806 5.308395 4.491691 5.334924 3.228308 5.187234 7.993489 3.013969 4.164458 2.208215 3.991791 1.099776 4.146535 8.289965 6.463989 7.312619 6.956272 7.484802 5.806962 4.858228 6.138423 2.439567 4.542550 3.102097 2.518614 4.855752 4.436813 1.813287 0.000000 5.877226 2.440773 6.751421 6.702013 2.774939 7.213079 6.781549 6.404624 6.510737 4.920401 4.274301 5.175260 3.202197 5.220440 6.567150 3.310001 4.417548 3.887673 2.202369 4.042969 1.100196 7.890933 6.979079 6.955291 7.304981 6.878337 4.587857 5.001436 6.173938 2.994988 4.930466 4.302495 4.776822 2.528063 3.105386 3.590009 4.179300 0.000000 4.786076 2.435031 7.631014 8.017323 2.836757 8.186436 7.704822 6.984696 7.585965 5.442982 5.088191 6.246085 3.910652 6.435554 7.655356 4.241612 5.577666 3.322229 2.214020 3.236751 1.100403 8.784617 7.443674 7.406170 8.264960 8.144512 5.181327 5.145656 7.473352 3.741179 6.120256 3.393508 4.405964 3.098392 2.528330 2.457014 3.767669 1.813937 0.000000 10.315244 6.264108 1.997007 3.394038 6.409697 1.034969 4.350483 4.552043 5.483937 4.542018 5.387187 5.770509 6.247686 6.886495 3.079396 7.290736 7.579813 7.537062 5.690535 8.875448 6.579420 4.819591 5.642284 4.164186 6.423461 5.600737 3.609015 5.236432 7.405845 8.050410 8.522392 7.490715 7.723237 4.639317 5.828595 9.009269 9.211785 6.732142 7.590884 0.000000 10.898047 7.070422 2.037701 2.089889 6.849011 1.043856 3.872957 4.646627 4.768422 4.842553 5.330455 5.282756 6.325487 6.239984 2.357506 7.140014 7.109091 8.084939 6.360144 9.351506 7.169551 4.246816 5.684155 4.539738 5.735691 4.569921 4.120747 5.777172 6.532773 7.994998 7.954862 8.260189 8.172606 5.268274 6.753383 9.562308 9.493448 7.067330 8.238895 1.715371 0.000000 C15H20Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0786999999998 AuxInfo=1/0/N:17,14,16,8,10,20,21,18,19,9,12,7,11,13,15,1,2,6,5,4,3/E:(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,11.3,13.3,14.3,15.3,20.1/rA:41ClClOO1NNCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s7;s8;s10;s9s11;s5s11;s12;s3s4s7;s13;s14s16;s5;s5;s1s18;s2s19;s7;s8;s8;s9;s9;s10;s10;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2923581 0.1422194 0.1172235 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75190 LenC2= 13104 LenP2D= 40807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.68D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 248 248 248 250 250 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1762.01845954919 -1761.95538500073 0.063074548458 -1762.17482864570 -0.219443644964 -1762.16135845761 0.013470188088 -1762.33394052055 -0.172582062935 -1762.35021932791 -0.016278807363 -1762.35182273831 -0.001603410401 -1762.35218916127 -0.000366422962 -1762.35221552965 -0.000026368376 -1762.35222173816 -0.000006208510 -1762.35229053047 -0.000068792318 -1762.35229321486 -0.000002684387 -1762.35229247841 0.000000736446 -1762.35229342814 -0.000000949725 -1762.35229348784 -0.000000059704 -1762.35229348925 -0.000000001410 -1762.35229348944 -0.000000000188 -1762.35229348948 -0.000000000035 -1762.35229348944 0.000000000039 -1762.35229349 19 1.755608510180e+03 -8.030069681441e+03 2.571442011974e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 2.90D+02 5.36D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.16D+02 2.61D+00. 123 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 2.73D-01 4.06D-02. 123 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.34D-04 7.07D-04. 80 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.64D-08 1.12D-05. 5 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.52D-12 9.67D-08. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.15D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 580 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.761 2.103 205.490 4.781 -15.018 177.473 348.872 -3.929 345.634 15.996 -42.383 346.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5970.400S Thu Jul 6 01:08:52 2017 -100.68710 -100.68677 -18.84584 -18.77964 -14.05406 -14.01814 -10.04071 -9.95814 -9.95767 -9.95017 -9.94978 -9.94919 -9.94074 -9.92499 -9.92467 -9.91537 -9.91482 -9.91373 -9.91355 -9.91245 -9.91180 -9.16569 -9.16536 -6.99124 -6.99086 -6.97800 -6.97774 -6.97770 -6.97743 -1.03872 -0.95625 -0.86965 -0.80063 -0.78593 -0.77251 -0.76467 -0.75262 -0.71112 -0.69169 -0.68808 -0.67237 -0.63271 -0.60335 -0.58331 -0.57447 -0.56851 -0.54555 -0.52749 -0.51345 -0.48125 -0.47479 -0.45402 -0.45139 -0.44738 -0.44057 -0.43174 -0.41842 -0.41707 -0.41476 -0.40291 -0.39358 -0.38876 -0.38023 -0.37171 -0.36874 -0.36156 -0.35567 -0.35158 -0.34797 -0.34656 -0.34068 -0.33104 -0.32639 -0.32191 -0.31383 -0.30862 -0.29321 -0.28920 -0.25926 -0.25576 -0.25403 -0.25241 -0.25041 -0.23120 -0.22503 -0.21538 -0.18830 -0.06414 -0.05108 -0.04568 -0.03563 -0.02459 -0.02169 0.04778 0.06011 0.06742 0.07417 0.08044 0.08474 0.09183 0.09649 0.10080 0.10587 0.10961 0.11158 0.11911 0.12452 0.13634 0.14133 0.14537 0.14691 0.15241 0.15462 0.16239 0.16420 0.16777 0.17454 0.17821 0.18564 0.18699 0.19535 0.20041 0.20125 0.20923 0.21697 0.22260 0.22782 0.23688 0.25186 0.25324 0.26285 0.26994 0.27303 0.28608 0.29477 0.30134 0.30967 0.31834 0.32297 0.32564 0.33336 0.33659 0.34336 0.36414 0.36559 0.36762 0.37266 0.37993 0.38326 0.38450 0.39516 0.39815 0.40624 0.40905 0.41053 0.42335 0.42907 0.43814 0.44451 0.45106 0.45609 0.47559 0.47702 0.47932 0.48856 0.49567 0.50173 0.51797 0.52928 0.55652 0.56133 0.56196 0.57334 0.58683 0.60462 0.61700 0.62296 0.62628 0.64033 0.66890 0.68450 0.69364 0.69723 0.71263 0.71596 0.72827 0.73531 0.74454 0.76139 0.76884 0.79955 0.81159 0.81690 0.83436 0.84450 0.86049 0.87230 0.88837 0.89797 0.90155 0.91489 0.93179 0.93954 0.94733 0.95322 0.96976 0.97996 0.98958 0.99911 1.01455 1.02678 1.04074 1.05974 1.08113 1.08260 1.09337 1.10562 1.12091 1.12883 1.15885 1.17920 1.20051 1.20371 1.21653 1.22769 1.25830 1.27418 1.29746 1.32813 1.33017 1.41164 1.43839 1.46965 1.49193 1.53480 1.62866 1.70879 5.90531 5.90649 5.90673 5.90879 5.92293 5.92820 8.65107 8.68520 22.31200 22.41599 22.48554 22.49887 22.54660 22.56936 22.60387 22.61124 22.61676 22.62799 22.66390 22.68528 22.70255 22.72983 22.80605 31.37143 31.55713 41.45950 41.53190 217.52304 217.56241 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.071961 -0.077166 -0.235725 -0.258686 -0.262541 -0.427293 -0.204013 -0.446550 -0.568673 -0.521910 0.133216 0.310248 0.295168 -0.401138 0.199081 -0.378412 -0.255338 -0.345292 -0.315898 -0.574220 -0.584090 0.260253 0.214350 0.239768 0.233246 0.259976 0.233853 0.243256 0.238451 0.238594 0.230540 0.225719 0.240664 0.232777 0.224195 0.256236 0.272368 0.272150 0.256750 0.296406 0.321642 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 Cl Cl O O N N C C C C C C C C C C C C C C C -0.071961 -0.077166 -0.235725 -0.258686 -0.262541 0.190755 0.056240 0.007568 -0.075451 -0.044801 0.133216 0.310248 0.295168 -0.162688 0.199081 -0.139818 -0.024798 0.121091 0.141074 -0.045615 -0.055191 0.00000 2.42914430e-01 -6.98743809e-01 8.22273008e-02 2.23761019e+02 2.10288917e+00 2.05489610e+02 4.78071594e+00 -1.50183246e+01 1.77472528e+02 -10.7297 -8.4961 -3.8803 -0.0019 -0.0016 -0.0012 8.9614 13.6572 20.3061 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.4574 13.5368 20.2901 29.7259 34.2333 43.8991 56.2712 72.3917 84.9324 129.5302 156.9378 167.8093 188.3389 190.9848 197.9260 208.2097 217.0878 237.0090 279.7559 308.6792 315.8452 332.0812 346.3577 380.1209 409.5870 471.3285 480.8751 492.7628 520.5878 541.8475 554.6642 583.2616 616.6934 630.0534 658.8610 667.7608 726.4837 762.0404 765.6490 773.4596 783.9641 786.7615 801.0679 809.9694 849.6637 885.3831 912.5606 921.5573 949.9304 980.5384 986.4875 995.1403 1012.9330 1031.8329 1035.6965 1042.7126 1057.0077 1082.2572 1102.4419 1114.1990 1118.6808 1131.3513 1160.3503 1170.2068 1181.7241 1191.2753 1211.2828 1225.3584 1230.5285 1233.3247 1241.1775 1245.9482 1273.4888 1283.2568 1298.3789 1298.8265 1312.6892 1334.8807 1343.6348 1350.5858 1354.9273 1361.4040 1366.7837 1371.2282 1438.2105 1441.0438 1447.7355 1453.1933 1455.4210 1456.3885 1464.8242 1467.7721 1472.2871 1547.0098 1590.0146 1597.6602 1643.6270 2964.9687 2974.1960 2978.5064 2981.1434 2987.3482 3003.4439 3030.8721 3042.1063 3048.6392 3049.1222 3055.0348 3057.8430 3078.2386 3118.6779 3133.8198 3144.6186 3148.1318 3158.1566 3252.5425 3455.4907 5.6772 6.7141 6.5466 6.9625 9.2056 7.7161 2.8282 4.2950 2.3457 3.6458 4.1398 4.3735 3.2928 2.0676 3.8551 4.5093 2.4393 2.8714 3.9177 2.8928 2.6736 2.5861 4.6528 4.7828 4.4717 5.5965 4.0519 3.5066 4.6979 4.4623 4.2930 3.8041 3.5556 4.8741 5.3472 5.3061 2.3390 2.6065 1.2360 1.2243 3.3958 3.3544 2.6000 3.4550 2.6839 2.3005 1.5741 2.8827 1.9029 1.4425 1.9254 1.4946 2.2395 2.3086 3.7931 3.0354 2.1161 2.0072 1.6025 1.3716 1.3824 2.2419 1.3217 1.2815 1.4322 2.3665 1.6540 1.8824 1.8652 1.3809 1.2005 1.1594 1.5034 1.4989 1.2184 1.3260 1.6761 1.4581 1.8009 1.3453 1.5537 1.3517 1.8302 2.2570 1.5906 1.1075 1.1512 1.1000 1.1922 1.7325 1.3467 1.1253 1.3637 1.3449 6.6795 6.5025 3.6184 1.0659 1.0731 1.0589 1.0594 1.0711 1.0688 1.0916 1.1044 1.0963 1.1018 1.0574 1.0569 1.0991 1.0873 1.0909 1.1126 1.1122 1.0994 1.0457 1.0940 0.0001 0.0007 0.0016 0.0036 0.0064 0.0088 0.0053 0.0133 0.0100 0.0360 0.0601 0.0726 0.0688 0.0444 0.0890 0.1152 0.0677 0.0950 0.1807 0.1624 0.1571 0.1680 0.3289 0.4072 0.4420 0.7325 0.5520 0.5017 0.7501 0.7719 0.7782 0.7625 0.7967 1.1400 1.3676 1.3940 0.7273 0.8918 0.4269 0.4315 1.2297 1.2234 0.9830 1.3355 1.1416 1.0625 0.7724 1.4424 1.0117 0.8171 1.1040 0.8721 1.3538 1.4482 2.3972 1.9444 1.3930 1.3852 1.1475 1.0032 1.0193 1.6907 1.0484 1.0340 1.1784 1.9787 1.4298 1.6653 1.6641 1.2376 1.0896 1.0604 1.4366 1.4543 1.2101 1.3179 1.7016 1.5308 1.9156 1.4459 1.6805 1.4760 2.0144 2.5003 1.9385 1.3550 1.4216 1.3687 1.4879 2.1651 1.7025 1.4283 1.7416 1.8964 9.9494 9.7791 5.7594 5.5207 5.5929 5.5348 5.5473 5.6320 5.6803 5.9080 6.0217 6.0035 6.0354 5.8145 5.8225 6.1363 6.2308 6.3121 6.4820 6.4944 6.4606 6.5181 7.6965 0.1691 0.3267 0.9764 0.3584 1.5178 1.1162 0.2062 0.2061 2.3208 5.5761 6.2024 2.3954 17.5803 41.6005 4.1036 16.9469 20.4578 8.7705 3.8675 14.6785 1.1546 2.6026 14.9359 27.3987 8.1195 4.0165 4.3187 2.9792 1.9555 9.5898 3.2038 12.3010 5.9369 16.1270 110.0227 59.7545 9.5916 3.8168 15.7874 14.8273 4.6964 56.2642 8.8669 14.2082 4.1993 4.8135 1.6490 3.3134 6.7656 2.8727 19.7793 5.8041 3.7411 21.3815 4.2648 2.1214 10.4642 6.4505 31.1863 8.6155 31.1354 240.2299 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