Gaussian 09 GINC-KIMIK2124 CBGUSER 000072417 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 309.66509999999977 0 1 AuxInfo=1/0/N:21,23,20,7,8,18,15,17,11,22,14,6,16,19,10,12,13,9,1,5,4,3,2/E:(4,5)/CRV:1.3,2.3,3.3,6.3,7.3,8.2,9.2,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1/rA:37ClO1NNN2CCCCC3C2C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s3s6;s9;s9;s4s10;s2s3s4;s10;s12;s1s14;s11;s15s16;s5s17;s19;s20;s5;s21s22;s6;s7;s7;s8;s8;s3;s14;s4;s15;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27274.inp" -scrdir="/scratch/" chk=000072417.chk nprocshared=8 mem=31GB #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 000072417 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 12 14 14 15 15 16 17 18 19 20 20 21 21 22 22 23 16 13 9 13 29 12 13 31 19 22 7 8 9 24 8 25 26 27 28 10 11 12 14 17 15 16 30 18 32 18 19 33 20 21 34 23 35 23 36 37 1.7216 1.2334 1.4646 1.3811 1.016 1.4037 1.3813 1.0162 1.3501 1.3519 1.4854 1.4856 1.5149 1.0849 1.5005 1.0857 1.0803 1.0805 1.085 1.5146 1.474 1.4008 1.4055 1.2011 1.3988 1.3964 1.0881 1.3931 1.087 1.3923 1.4306 1.087 1.3833 1.3904 1.0851 1.3906 1.0859 1.3855 1.085 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 12 12 13 19 7 7 8 8 9 6 6 8 8 25 6 6 7 7 27 3 3 3 6 6 10 9 9 12 4 4 10 2 2 3 10 10 16 12 12 18 1 1 14 15 15 16 5 5 17 19 19 21 20 20 23 5 5 23 21 21 22 3 3 3 4 4 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 29 29 13 31 31 22 9 24 9 24 24 25 26 25 26 26 27 28 27 28 28 6 10 11 10 11 11 12 14 14 10 15 15 3 4 4 16 30 30 18 32 32 14 18 18 16 33 33 17 20 20 21 34 34 23 35 35 23 36 36 22 37 37 125.5325 118.1689 116.1606 124.0841 117.7641 118.0837 116.1981 118.1851 117.6133 118.1853 117.2606 114.5532 117.2331 123.1514 117.2271 117.9398 112.1417 121.97 117.4203 118.0473 117.34 112.6844 108.4156 112.4804 108.343 110.2411 104.0691 112.8737 119.3972 122.2352 118.299 120.1755 118.8527 120.971 121.8412 121.8593 116.2832 120.808 119.8353 119.352 119.9121 120.7872 119.2996 119.9519 119.9538 120.0928 119.9148 119.2197 120.8655 114.6031 124.3725 121.0245 117.7457 121.9806 120.2737 119.736 120.141 120.123 124.0384 115.1705 120.7911 117.9094 121.0054 121.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 A67 A68 9 11 9 11 11 17 11 17 17 19 17 19 1 1 1 1 -1 -1 -2 -2 179.9706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9192 179.9702 179.9399 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 13 13 13 29 29 29 9 9 29 29 13 13 31 31 12 12 31 31 22 22 19 19 9 9 24 24 9 9 24 24 7 7 7 8 8 8 24 24 24 25 25 26 26 3 3 6 6 11 11 3 3 6 6 10 10 9 9 14 14 9 9 12 12 4 4 10 10 10 10 30 30 12 12 32 32 1 1 14 14 5 5 17 17 19 19 34 34 20 20 35 35 5 5 36 36 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 9 9 9 13 13 13 13 12 12 12 12 13 13 13 13 19 19 22 22 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 19 19 19 19 19 19 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 6 10 11 6 10 11 2 4 2 4 10 15 10 15 2 3 2 3 17 20 23 36 25 26 25 26 27 28 27 28 3 10 11 3 10 11 3 10 11 27 28 27 28 12 14 12 14 12 14 5 20 5 20 5 20 4 15 4 15 16 30 16 30 18 32 18 32 1 18 1 18 16 33 16 33 15 33 15 33 21 34 21 34 23 35 23 35 22 37 22 37 21 37 21 37 104.9229 -17.2459 -142.7236 -70.6308 167.2004 41.7227 -171.0921 10.354 4.541 -174.0129 -4.7277 174.9421 178.3382 -1.992 -176.9117 1.6419 0.0133 178.5668 179.9919 -0.0189 0.0074 -179.9926 144.5649 -2.8356 0.2397 -147.1607 2.1987 -144.5161 145.9499 -0.7649 30.141 153.6665 -85.0344 -39.7801 83.7454 -154.9555 175.521 -60.9535 60.3456 -140.2915 -0.1728 -1.4691 138.6496 13.0622 -170.0009 -108.0678 68.8692 136.0344 -47.0287 12.9569 -167.0478 128.1947 -51.81 -112.3127 67.6826 -3.444 176.8933 179.4985 -0.1642 -177.2508 1.9532 -0.2817 178.9224 -179.2347 0.3964 0.4325 -179.9365 -179.9866 0.4608 0.8055 -178.747 -0.2526 179.793 -179.8892 0.1565 -179.7415 0.2122 -0.1889 179.7647 0.0231 -179.999 -179.9883 -0.0104 -0.0153 179.9882 -179.9936 0.0099 0.0052 -179.9986 -179.9984 -0.0022 -0.0011 -179.9973 179.999 0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 222 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 37 37 37 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= 14535 NPrTT= 74444 LenC2= 12366 LenP2D= 39276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.34D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00216 0.00454 0.01063 0.01434 0.01474 0.01576 0.01764 0.01823 0.01977 0.02057 0.02101 0.02106 0.02140 0.02164 0.02174 0.02187 0.02219 0.02241 0.02258 0.02279 0.02334 0.02357 0.02421 0.02469 0.03203 0.03294 0.03343 0.03591 0.03811 0.03863 0.04513 0.04887 0.05904 0.06868 0.07620 0.08091 0.09545 0.10204 0.10497 0.14025 0.14381 0.14978 0.15651 0.15951 0.15970 0.15987 0.15998 0.16001 0.16003 0.16043 0.16092 0.17484 0.18133 0.20368 0.22043 0.22383 0.22487 0.23170 0.23797 0.24462 0.24683 0.24899 0.24996 0.25282 0.27445 0.27714 0.29984 0.30713 0.31755 0.32526 0.34990 0.35066 0.35165 0.35188 0.35287 0.35302 0.35372 0.35392 0.35396 0.35423 0.35525 0.35642 0.35926 0.36212 0.40205 0.41276 0.41745 0.43156 0.43772 0.44358 0.44930 0.45026 0.45095 0.45877 0.46328 0.46443 0.46663 0.47520 0.47792 0.48822 0.53702 0.54123 0.88400 1.02960 RFO step: Lambda=-1.72842004D-08. 1 2 0.00032870 0.00000006 0.00000017 0.00000016 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 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 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 3.44930 2.39200 2.81451 2.62406 1.92919 2.66345 2.65483 1.92891 2.60527 2.57444 2.88960 2.89413 2.94611 2.07149 2.90893 2.06586 2.06811 2.06626 2.06639 2.91491 2.80040 2.68489 2.66342 2.33170 2.67936 2.65665 2.06802 2.66307 2.07107 2.66117 2.71869 2.06631 2.69133 2.66423 2.06760 2.67176 2.06917 2.67456 2.07144 2.06794 2.21085 2.05400 2.01239 2.16662 2.09602 2.00262 2.04766 2.13086 2.03029 2.12827 2.02914 1.94315 2.05553 2.06945 2.07901 2.03820 1.99401 2.06744 2.05607 2.03774 2.07605 1.99794 1.95348 1.90200 1.88649 1.88994 1.88463 1.94805 2.08644 2.10843 2.08580 2.08318 2.10626 2.09367 2.15445 2.12705 2.00153 2.08874 2.09141 2.10303 2.10290 2.09373 2.08652 2.07890 2.08135 2.12293 2.07208 2.10487 2.10617 2.04507 2.13839 2.09973 2.07598 2.08927 2.11793 2.07647 2.10011 2.10660 2.16164 2.01550 2.10605 2.06621 2.11791 2.09906 3.16852 3.14181 3.11705 3.14667 1.59954 -0.49032 -2.61043 -1.41911 2.77422 0.65411 -2.94476 0.21477 0.07642 -3.04724 -0.22517 2.90269 3.12961 -0.02572 -2.94163 0.18234 -0.00299 3.12098 -3.14107 0.00036 0.00429 -3.13820 2.43467 -0.08940 -0.04593 -2.57000 0.09428 -2.43529 2.56884 0.03927 0.64134 2.73826 -1.43298 -0.62863 1.46829 -2.70294 -3.13219 -1.03527 1.07668 -2.51417 -0.00087 -0.00312 2.51018 0.41357 -2.80458 -1.71523 1.34980 2.49577 -0.72238 -0.95100 2.19365 1.15363 -1.98490 -3.05203 0.09263 -0.11000 3.04523 3.10715 -0.02080 -3.04545 0.09787 0.01961 -3.12026 -3.12282 0.00890 0.00495 3.13667 3.13713 -0.00260 -0.00621 3.13725 0.01189 3.14153 -3.11987 0.00977 3.13025 0.00062 -0.01321 3.14035 -0.00451 3.13362 3.13692 -0.00813 0.00407 -3.14046 -3.13401 0.00465 0.00019 3.14022 -3.13846 0.00157 -0.00462 3.13852 3.13792 -0.00213 -0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00008 0.00014 -0.00005 -0.00003 0.00020 0.00023 0.00029 0.00024 0.00005 -0.00001 -0.00028 -0.00005 0.00013 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00009 0.00002 0.00009 0.00006 0.00008 0.00003 0.00006 0.00007 0.00002 0.00007 0.00008 0.00003 -0.00005 -0.00004 -0.00004 -0.00003 -0.00011 -0.00015 -0.00011 -0.00015 -0.00005 -0.00009 0.00096 0.00073 0.00102 0.00079 0.00096 0.00073 -0.00001 -0.00004 0.00004 0.00001 0.00005 0.00000 0.00001 -0.00004 -0.00005 -0.00001 -0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00004 0.00002 0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00005 -0.00005 0.00019 0.00019 0.00008 -0.00008 0.00008 -0.00007 0.00000 -0.00009 0.00015 0.00006 -0.00011 -0.00002 0.00005 0.00014 -0.00017 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00008 0.00001 0.00007 0.00000 0.00007 0.00002 0.00005 0.00002 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00005 -0.00003 0.00003 -0.00001 0.00005 0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00010 0.00001 -0.00003 -0.00003 0.00002 -0.00006 -0.00001 0.00011 -0.00006 0.00009 -0.00002 -0.00007 -0.00009 0.00003 0.00000 0.00005 0.00001 -0.00001 0.00003 0.00000 0.00008 -0.00007 -0.00002 0.00003 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00005 0.00002 -0.00002 0.00000 0.00006 -0.00001 -0.00005 0.00002 0.00001 -0.00004 0.00004 0.00006 -0.00010 0.00006 -0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00003 -0.00008 0.00006 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00019 0.00003 0.00002 0.00047 0.00051 0.00048 -0.00032 -0.00027 -0.00031 -0.00064 -0.00064 0.00013 0.00013 -0.00012 -0.00012 0.00031 0.00032 0.00042 0.00042 0.00002 0.00001 -0.00018 -0.00001 0.00007 -0.00010 -0.00009 0.00000 -0.00004 0.00005 0.00007 0.00019 0.00006 0.00018 0.00007 0.00006 0.00006 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00011 -0.00012 -0.00001 -0.00002 -0.00017 -0.00009 -0.00014 -0.00006 -0.00013 -0.00005 -0.00005 -0.00019 0.00000 -0.00014 -0.00008 -0.00022 0.00000 -0.00001 -0.00008 -0.00008 0.00002 0.00008 0.00010 0.00016 0.00001 0.00003 0.00002 0.00003 -0.00006 -0.00004 -0.00012 -0.00011 0.00004 0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00014 0.00018 0.00002 -0.00001 -0.00003 -0.00006 0.00003 0.00002 0.00006 0.00005 -0.00008 -0.00007 0.00009 0.00010 3.44913 2.39201 2.81455 2.62401 1.92919 2.66344 2.65491 1.92892 2.60533 2.57444 2.88967 2.89415 2.94616 2.07152 2.90891 2.06587 2.06812 2.06628 2.06640 2.91490 2.80039 2.68494 2.66338 2.33173 2.67935 2.65670 2.06804 2.66307 2.07108 2.66119 2.71868 2.06633 2.69136 2.66422 2.06761 2.67177 2.06918 2.67458 2.07144 2.06795 2.21095 2.05401 2.01236 2.16659 2.09605 2.00256 2.04765 2.13097 2.03023 2.12836 2.02913 1.94309 2.05545 2.06948 2.07901 2.03825 1.99401 2.06743 2.05610 2.03774 2.07613 1.99786 1.95346 1.90203 1.88650 1.88990 1.88464 1.94806 2.08645 2.10841 2.08581 2.08319 2.10629 2.09362 2.15447 2.12704 2.00153 2.08880 2.09140 2.10299 2.10292 2.09374 2.08648 2.07894 2.08142 2.12283 2.07214 2.10486 2.10613 2.04508 2.13837 2.09974 2.07601 2.08918 2.11799 2.07646 2.10012 2.10660 2.16165 2.01547 2.10606 2.06622 2.11789 2.09907 3.16847 3.14161 3.11708 3.14669 1.60001 -0.48981 -2.60995 -1.41943 2.77394 0.65380 -2.94541 0.21412 0.07655 -3.04710 -0.22529 2.90257 3.12992 -0.02541 -2.94121 0.18276 -0.00297 3.12100 -3.14125 0.00035 0.00437 -3.13830 2.43458 -0.08940 -0.04597 -2.56995 0.09435 -2.43510 2.56890 0.03945 0.64140 2.73832 -1.43292 -0.62862 1.46830 -2.70294 -3.13218 -1.03526 1.07668 -2.51428 -0.00099 -0.00313 2.51016 0.41340 -2.80467 -1.71537 1.34974 2.49564 -0.72243 -0.95105 2.19347 1.15363 -1.98504 -3.05210 0.09241 -0.11000 3.04523 3.10707 -0.02089 -3.04544 0.09795 0.01970 -3.12010 -3.12281 0.00893 0.00497 3.13670 3.13707 -0.00265 -0.00633 3.13714 0.01193 3.14157 -3.11985 0.00979 3.13024 0.00061 -0.01323 3.14032 -0.00454 3.13364 3.13705 -0.00795 0.00409 -3.14046 -3.13404 0.00460 0.00023 3.14025 -3.13840 0.00162 -0.00470 3.13845 3.13801 -0.00202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.001567 0.000329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.032081e-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 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 12 14 14 15 15 16 17 18 19 20 20 21 21 22 22 23 16 13 9 13 29 12 13 31 19 22 7 8 9 24 8 25 26 27 28 10 11 12 14 17 15 16 30 18 32 18 19 33 20 21 34 23 35 23 36 37 1.8253 1.2658 1.4894 1.3886 1.0209 1.4094 1.4049 1.0207 1.3786 1.3623 1.5291 1.5315 1.559 1.0962 1.5393 1.0932 1.0944 1.0934 1.0935 1.5425 1.4819 1.4208 1.4094 1.2339 1.4179 1.4058 1.0943 1.4092 1.096 1.4082 1.4387 1.0934 1.4242 1.4099 1.0941 1.4138 1.095 1.4153 1.0962 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 13 12 12 13 19 7 7 8 8 9 6 6 8 8 25 6 6 7 7 27 3 3 3 6 6 10 9 9 12 4 4 10 2 2 3 10 10 16 12 12 18 1 1 14 15 15 16 5 5 17 19 19 21 20 20 23 5 5 23 21 21 22 3 3 3 4 4 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 29 29 13 31 31 22 9 24 9 24 24 25 26 25 26 26 27 28 27 28 28 6 10 11 10 11 11 12 14 14 10 15 15 3 4 4 16 30 30 18 32 32 14 18 18 16 33 33 17 20 20 21 34 34 23 35 35 23 36 36 22 37 37 126.6724 117.6857 115.3017 124.1381 120.0933 114.7416 117.3224 122.0893 116.327 121.9408 116.2613 111.3345 117.7734 118.571 119.1183 116.7802 114.2482 118.4558 117.8041 116.754 118.9488 114.4733 111.9261 108.9767 108.0877 108.2854 107.9812 111.6149 119.5443 120.8039 119.5076 119.3572 120.6797 119.9584 123.4411 121.8712 114.6795 119.676 119.829 120.4949 120.487 119.9617 119.5488 119.1122 119.2527 121.635 118.7217 120.6003 120.6744 117.1738 122.5208 120.3054 118.945 119.7062 121.3484 118.9728 120.3276 120.6994 123.8527 115.4795 120.6678 118.3854 121.3472 120.2674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 A66 A67 9 11 9 11 17 11 17 19 17 1 1 1 -1 -1 -2 181.5427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0122 178.5938 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 13 13 13 29 29 29 9 9 29 29 13 13 31 31 12 12 31 31 22 22 19 19 9 9 24 24 9 9 24 24 7 7 7 8 8 8 24 24 24 25 25 26 26 3 3 6 6 11 11 3 3 6 6 10 10 9 9 14 14 9 9 12 12 4 4 10 10 10 10 30 30 12 12 32 32 1 1 14 14 5 5 17 17 19 19 34 34 20 20 35 35 5 5 36 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 9 9 9 13 13 13 13 12 12 12 12 13 13 13 13 19 19 22 22 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 19 19 19 19 19 19 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 6 10 11 6 10 11 2 4 2 4 10 15 10 15 2 3 2 3 17 20 23 36 25 26 25 26 27 28 27 28 3 10 11 3 10 11 3 10 11 27 28 27 28 12 14 12 14 12 14 5 20 5 20 5 20 4 15 4 15 16 30 16 30 18 32 18 32 1 18 1 18 16 33 16 33 15 33 15 33 21 34 21 34 23 35 23 35 22 37 22 37 21 37 21 91.6469 -28.0935 -149.5667 -81.3088 158.9509 37.4776 -168.7225 12.3052 4.3786 -174.5938 -12.9012 166.3116 179.3134 -1.4738 -168.543 10.4472 -0.171 178.8192 -179.9701 0.0208 0.246 -179.8055 139.4963 -5.1223 -2.6315 -147.2501 5.4017 -139.5321 147.1837 2.25 36.7459 156.8908 -82.1035 -36.0179 84.127 -154.8673 -179.4613 -59.3164 61.6893 -144.0513 -0.0498 -0.1786 143.8229 23.6958 -160.6908 -98.2757 77.3377 142.997 -41.3896 -54.4884 125.6871 66.0984 -113.7261 -174.8682 5.3073 -6.3025 174.4789 178.0267 -1.1919 -174.4917 5.6074 1.1233 -178.7776 -178.9245 0.51 0.2836 179.718 179.7442 -0.1492 -0.3555 179.7511 0.6815 179.9966 -178.7553 0.5598 179.35 0.0355 -0.7567 179.9287 -0.2584 179.5435 179.7322 -0.4659 0.233 -179.9348 -179.5655 0.2667 0.0111 179.9215 -179.8205 0.0899 -0.2645 179.8241 179.7896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.66509999999977 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3.153858 2.524657 0.000000 6.797860 5.172491 4.088406 4.380671 7.552450 2.259103 2.279202 1.093487 3.584521 4.019348 4.712788 4.339624 4.399211 4.694161 5.217093 5.502936 5.759555 5.745000 7.059307 8.007353 9.289359 8.851294 9.677749 2.526931 2.600591 3.153056 1.838997 0.000000 7.373267 2.527098 1.020882 3.262306 4.896768 2.999180 3.094895 3.504089 2.161790 3.388794 2.579758 3.796906 2.045018 4.596393 5.200236 5.791048 3.402217 6.062796 4.598270 5.758241 6.956528 6.210430 7.158039 3.970543 4.067413 2.474673 3.246505 4.594978 0.000000 2.922820 6.210754 4.151785 4.611467 5.413909 3.266522 4.711978 4.568352 2.771435 2.172207 2.670034 3.437847 4.962893 1.094350 3.917430 2.176102 3.188014 3.446283 4.189745 4.310168 5.649744 6.470231 6.622477 2.771150 5.164548 5.295915 5.082252 4.942505 4.813366 0.000000 6.617047 2.504808 3.256909 1.020734 8.449807 4.622868 5.381907 4.387912 3.896453 3.369466 5.167557 2.114502 2.053270 4.553420 2.666110 4.812470 6.307223 4.067551 7.671060 8.367997 9.732526 9.746723 10.371868 5.361577 6.428372 5.361415 3.578049 4.992816 4.075360 5.507664 0.000000 4.967814 4.874965 4.817432 2.697190 9.268750 5.442266 6.637369 5.497151 4.740911 3.450851 5.855649 2.182562 4.084445 3.919025 1.095964 3.418592 6.911845 2.170356 8.204518 8.537114 9.909559 10.486954 10.827173 5.747960 7.549208 6.942243 5.047464 5.798963 5.797381 5.013284 2.471821 0.000000 2.931452 6.934313 6.141322 4.632977 9.418837 6.068521 7.516943 6.507282 5.474508 3.935796 6.227061 3.448016 5.895791 3.446298 2.179534 2.179411 7.061284 1.093444 8.161797 8.127397 9.420992 10.495406 10.551683 5.921495 8.227625 8.058664 6.456210 6.616997 7.128104 4.347103 4.785654 2.506389 0.000000 5.412377 7.877634 5.779472 7.056781 3.434348 5.718148 6.675003 7.237376 4.862991 5.007229 3.581203 6.222820 6.883429 4.435378 6.854269 5.288110 2.708129 6.460335 2.183993 1.094129 2.188562 3.862917 3.436704 5.437858 6.984131 6.836933 7.715702 7.874745 5.887970 3.650257 7.975855 7.860988 7.238538 0.000000 7.600076 10.023514 7.982463 9.475605 3.943538 7.934255 8.649508 9.453753 7.192975 7.510973 5.781149 8.725412 9.150132 6.950294 9.366930 7.745287 4.656542 8.935032 3.440260 2.178441 1.094958 3.432367 2.185995 7.629190 8.788154 8.708983 9.983679 10.091944 7.879480 6.101850 10.391629 10.354745 9.647288 2.531980 0.000000 9.969126 9.095316 7.280496 9.473892 2.083831 7.364185 7.277402 8.591664 6.963178 8.069562 5.593751 9.263253 8.582261 8.173334 10.398140 9.435571 4.487621 10.486062 3.314821 3.865281 3.433061 1.096158 2.187990 7.421557 7.238328 6.945593 9.078469 9.361563 6.670905 7.421584 10.417066 11.329809 11.465505 4.958059 4.355362 0.000000 9.680169 10.538291 8.588700 10.500705 3.426637 8.601745 8.894800 10.017785 8.029437 8.771873 6.549216 10.013443 9.858355 8.513189 10.912495 9.555218 5.315605 10.715065 3.877511 3.436267 2.192303 2.182183 1.094309 8.442916 8.892712 8.752568 10.554474 10.722747 8.192857 7.658153 11.445352 11.888845 11.558803 4.362406 2.542144 2.525994 0.000000 0.2737023 0.1539783 0.1137470 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 252 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 74444 LenC2= 12288 LenP2D= 38878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.89D-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= 252 252 253 253 253 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1392.06272501169 -1392.04649651974 0.016228491950 -1392.30343432029 -0.256937800555 -1392.24716866061 0.056265659680 -1392.42143360977 -0.174264949151 -1392.43851701463 -0.017083404865 -1392.44171588327 -0.003198868641 -1392.44202814567 -0.000312262397 -1392.44206788587 -0.000039740200 -1392.44207025211 -0.000002366240 -1392.44219593237 -0.000125680260 -1392.44219642284 -0.000000490472 -1392.44219621505 0.000000207795 -1392.44219660000 -0.000000384954 -1392.44219662083 -0.000000020826 -1392.44219662272 -0.000000001895 -1392.44219662292 -0.000000000201 -1392.44219662302 -0.000000000095 -1392.44219662303 -0.000000000012 -1392.44219662 19 1.388208558611e+03 -7.038591174543e+03 2.370324834789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284880. IVT= 234616 IEndB= 234616 NGot= 4160749568 MDV= 3529981637 LenX= 3529981637 LenY= 3529910440 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.83334669e-01 1.16259165e+00 1.06018694e+00 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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010084333 0.042682913 0.014638540 -0.013033759 -0.043901294 -0.019510647 -0.006667229 0.009853433 -0.011426969 -0.004517122 0.014591625 0.004213386 0.008469175 -0.010251929 -0.013796053 -0.000407644 0.017448840 -0.001655205 0.017001060 -0.023631799 0.022763712 -0.030704444 -0.005422379 0.018891889 0.022115686 0.000194912 0.002490952 0.000508647 0.006566672 -0.001712139 -0.054725709 -0.003389108 -0.002619233 -0.005844798 -0.011615058 -0.007047867 0.012844321 0.014152182 0.007312932 0.007278816 -0.007032986 0.004339949 -0.003860729 0.004933729 -0.001590927 -0.002862881 -0.030142062 -0.007128525 0.052095237 0.012744764 -0.001749404 -0.012040483 0.005704173 -0.006046987 -0.033707698 -0.012860707 -0.002794510 0.007301599 0.016441382 0.015519560 0.008417621 0.013539835 0.012034517 -0.001813790 -0.015231868 -0.015761017 0.015163477 0.005136492 0.000656839 0.002603719 0.005202110 0.002705737 0.003504722 -0.000775809 0.004958303 0.003010856 -0.003370994 -0.007071702 -0.003585017 -0.000838009 -0.008173056 -0.003632887 0.001558479 0.005345701 0.000990819 -0.001316715 -0.002411916 0.005132680 0.000321468 0.001302109 -0.000899944 -0.006307327 -0.002065980 -0.004531725 -0.001857716 -0.003431063 -0.002150018 0.005050275 -0.000453956 -0.004971340 0.001383338 0.003186450 0.003137508 0.004364556 0.003748444 0.003739273 -0.004120160 -0.005716144 0.006557671 0.000194741 -0.001945721 0.054725709 0.013606255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1392.46846026083 -1392.46867604842 -0.000215787587 -1392.46867752138 -0.000001472959 -1392.46879262973 -0.000115108358 -1392.46879202036 0.000000609378 -1392.46879294611 -0.000000925755 -1392.46879304260 -0.000000096494 -1392.46879317385 -0.000000131248 -1392.46879317793 -0.000000004080 -1392.46879317814 -0.000000000212 -1392.46879317811 0.000000000037 -1392.46879317815 -0.000000000046 -1392.46879318 12 1.386587241048e+03 -6.974444536964e+03 2.339207316307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284880. IVT= 234616 IEndB= 234616 NGot= 4160749568 MDV= 3529981637 LenX= 3529981637 LenY= 3529910440 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707805 -18.737071 -14.047867 -14.035957 -14.013128 -10.037048 -10.005062 -9.976455 -9.975784 -9.972783 -9.950363 -9.942947 -9.939494 -9.934093 -9.933023 -9.931758 -9.931528 -9.931420 -9.928829 -9.927171 -9.924698 -9.907502 -9.907403 -9.186803 -7.012584 -6.998762 -6.998549 -0.971326 -0.889449 -0.880785 -0.856900 -0.817077 -0.790030 -0.769890 -0.746677 -0.740312 -0.726127 -0.695753 -0.681507 -0.655120 -0.611228 -0.594974 -0.585674 -0.579251 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9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 0.74383 1.22402 0.97462 1.01024 1.08754 0.92918 1.80149 1.78597 1.80010 0.22752 0.22866 0.22798 0.90609 0.70926 0.88463 0.94318 0.64764 0.93216 1.13252 0.85921 0.97265 0.85201 1.24009 1.07036 1.07100 0.42999 0.28782 0.35048 1.15912 0.83116 0.81351 0.76513 0.99348 1.03264 1.09473 0.19434 0.26796 0.32550 1.15907 0.83116 0.81748 0.75482 1.01123 0.98222 1.14791 0.21781 0.11184 0.40943 1.15982 0.83022 0.89452 0.75844 0.95540 1.12170 0.82742 -0.05416 0.24418 0.27579 1.17428 0.81411 0.73307 0.53437 0.90315 0.87348 0.85886 0.09961 0.06698 0.09429 1.17423 0.81439 0.73225 0.59889 0.86656 0.86722 0.94432 0.12968 0.12898 0.24114 1.17423 0.81437 0.73174 0.60610 0.84426 0.88702 0.94736 0.09103 0.17186 0.22204 1.17436 0.81378 0.73337 0.61850 0.87142 0.84177 0.86138 0.00040 -0.06202 -0.03662 1.17430 0.81384 0.74627 0.43103 0.87433 0.89908 0.83634 -0.12063 -0.10157 0.11730 1.17446 0.81373 0.75073 0.26735 0.94542 0.81802 0.79365 -0.08974 0.22588 0.16609 1.17434 0.81392 0.75985 0.34962 0.91233 0.84503 0.83090 -0.03991 -0.05350 0.13098 1.17444 0.81435 0.78902 0.14431 0.84298 0.85212 0.81275 0.23104 0.11409 0.14659 1.17433 0.81395 0.74893 0.55399 0.91986 0.89790 0.81533 0.18575 -0.02141 0.23551 1.17432 0.81410 0.74616 0.55309 0.90386 0.89742 0.83071 0.16942 0.07245 0.23470 1.17445 0.81397 0.74186 0.68244 0.91610 0.78275 0.84532 0.03679 -0.02779 0.19022 1.17446 0.81363 0.75201 0.38795 0.95381 0.79994 0.81179 0.05816 0.18440 0.20597 1.17438 0.81408 0.75343 0.53741 0.88655 0.93055 0.79835 0.05256 0.11037 0.15611 1.17436 0.81393 0.76701 0.40934 0.88783 0.90127 0.79917 -0.04085 0.01816 0.22068 1.17439 0.81400 0.75474 0.54204 0.93301 0.91945 0.75748 0.05329 0.13299 0.22967 1.17444 0.81414 0.75974 0.52226 0.92014 0.94066 0.73652 -0.01118 0.10791 0.22849 1.17444 0.81416 0.77130 0.49546 0.87906 0.94967 0.74969 0.13603 0.17995 0.21864 1.17441 0.81417 0.75718 0.51695 0.94458 0.90743 0.75576 0.13316 -0.06178 0.23520 0.51552 0.23266 0.51291 0.24141 0.51191 0.25885 0.51256 0.24283 0.51314 0.24483 0.48762 0.16712 0.50974 0.21933 0.48942 0.18069 0.51308 0.25112 0.51116 0.23104 0.51234 0.23271 0.51422 0.24171 0.51585 0.23722 0.51296 0.25168 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.064108 -0.266126 -0.477575 -0.442971 -0.013325 -0.152199 -0.497664 -0.490014 0.183653 0.329717 0.134411 0.276435 0.078309 -0.324138 -0.396223 -0.156110 -0.142121 -0.213795 0.049111 -0.311046 -0.193110 -0.368398 -0.177063 0.251819 0.245681 0.229242 0.244613 0.242026 0.345254 0.270928 0.329891 0.235794 0.257795 0.254942 0.244071 0.246931 0.235361 0.00000 5.80329672e-01 1.16561221e+00 4.86033001e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4751 2.9627 1.2354 3.5326 -106.7576 -154.3570 -144.0625 -0.4224 -2.1101 -11.9067 28.3014 -19.2980 -9.0035 -0.4224 -2.1101 -11.9067 132.1442 -65.0965 -24.9403 66.4543 43.4107 -53.2809 5.7504 -19.4624 -0.9212 28.1418 -6105.2800 -4065.0934 -1056.4228 118.8086 68.3044 38.8367 -217.3159 -5.4715 -142.1081 -1916.5009 -1559.8297 -905.9975 -144.5530 -61.2278 -0.7579 0 -1392.4687932 4.84E-9 1.514E-5 21.0414225,-14.3475733,-6.6938492,-0.3140319,-1.5688298,-8.8523654 C01 [X(C18H14Cl1N3O1)] 0.5803297 1.1656122 0.486033 @ -0.000003612 -0.000030321 -0.000014193 -0.000006235 -0.000003212 -0.000013100 -0.000032817 -0.000011116 0.000007029 -0.000021084 0.000031820 0.000018688 0.000024105 -0.000030583 0.000005719 -0.000013314 0.000008870 -0.000006308 -0.000016260 -0.000014171 0.000003181 0.000016396 -0.000003080 0.000016000 0.000027768 0.000020663 -0.000008140 0.000012608 0.000021687 0.000020395 -0.000028065 -0.000006609 0.000000900 -0.000018283 -0.000010674 -0.000023300 0.000038611 -0.000010818 0.000010806 -0.000003804 -0.000031784 -0.000009605 0.000011043 0.000005213 0.000005335 0.000016274 0.000073889 0.000021217 0.000024095 -0.000002166 -0.000007693 0.000001163 -0.000017082 -0.000007660 -0.000036005 0.000015939 0.000005112 0.000025814 0.000004589 -0.000008723 -0.000000987 -0.000005885 -0.000002999 -0.000009384 -0.000015538 -0.000012591 0.000003710 0.000001562 -0.000000093 0.000002939 0.000007732 0.000001154 -0.000001344 0.000006765 0.000003758 0.000000612 -0.000000684 0.000002638 -0.000006805 0.000003376 0.000002621 -0.000008370 0.000005163 0.000001208 -0.000005171 0.000001454 -0.000004320 0.000007953 0.000003818 -0.000003462 -0.000000727 -0.000001711 -0.000003177 -0.000000859 0.000007668 -0.000000308 0.000002598 0.000008382 -0.000000333 -0.000006276 -0.000008492 0.000002675 0.000004219 -0.000007207 -0.000004819 -0.000002235 -0.000008552 0.000004092 0.000001729 -0.000008902 -0.000001701 309.66509999999977 AuxInfo=1/0/N:21,23,20,7,8,18,15,17,11,22,14,6,16,19,10,12,13,9,1,5,4,3,2/E:(4,5)/CRV:1.3,2.3,3.3,6.3,7.3,8.2,9.2,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1/rA:37ClO1NNN2CCCCC3C2C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s3s6;s9;s9;s4s10;s2s3s4;s10;s12;s1s14;s11;s15s16;s5s17;s19;s20;s5;s21s22;s6;s7;s7;s8;s8;s3;s14;s4;s15;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000072417 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H14ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.66509999999977 0 1 AuxInfo=1/0/N:21,23,20,7,8,18,15,17,11,22,14,6,16,19,10,12,13,9,1,5,4,3,2/E:(4,5)/CRV:1.3,2.3,3.3,6.3,7.3,8.2,9.2,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1/rA:37ClO1NNN2CCCCC3C2C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s3s6;s9;s9;s4s10;s2s3s4;s10;s12;s1s14;s11;s15s16;s5s17;s19;s20;s5;s21s22;s6;s7;s7;s8;s8;s3;s14;s4;s15;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22910.inp" -scrdir="/scratch/" chk=000072417-Freq.chk nprocshared=8 mem=31GB #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 000072417 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000131 0.000042 0.144326 0.028345 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.730548e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1856.1812313987 266 620 266 84 84 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 37 37 37 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 0 309.66509999999977 AuxInfo=1/0/N:21,23,20,7,8,18,15,17,11,22,14,6,16,19,10,12,13,9,1,5,4,3,2/E:(4,5)/CRV:1.3,2.3,3.3,6.3,7.3,8.2,9.2,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1/rA:37ClO1NNN2CCCCC3C2C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s3s6;s9;s9;s4s10;s2s3s4;s10;s12;s1s14;s11;s15s16;s5s17;s19;s20;s5;s21s22;s6;s7;s7;s8;s8;s3;s14;s4;s15;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.143679 0.000000 6.540450 2.338300 0.000000 6.039736 2.335341 2.351798 0.000000 8.060865 7.353987 5.367113 7.484179 0.000000 5.781634 4.465983 2.526431 3.692816 5.438869 0.000000 7.290007 4.620857 3.047773 4.547154 5.585184 1.529109 0.000000 6.722827 4.242205 3.041577 3.673274 6.756559 1.531508 1.539340 0.000000 5.353491 3.724513 1.489377 2.878072 4.926968 1.559014 2.702138 2.702290 0.000000 4.110756 4.171155 2.468136 2.443073 5.987989 2.513732 3.932739 3.403734 1.542504 0.000000 5.511082 4.712328 2.405158 4.157453 3.523014 2.460280 3.341481 3.870790 1.481906 2.501884 0.000000 4.630645 3.630162 2.786037 1.409436 7.199476 3.422115 4.658150 3.779236 2.561103 1.420784 3.731502 0.000000 6.914717 1.265792 1.388592 1.404878 6.696538 3.440865 3.930677 3.458891 2.572309 2.907895 3.694849 2.486483 0.000000 2.793736 5.569249 3.771229 3.728115 6.114367 3.233020 4.753029 4.304324 2.567574 1.409419 2.959398 2.444931 4.310027 0.000000 4.106616 4.765995 4.196619 2.456852 8.324396 4.597097 5.908977 4.878782 3.865254 2.457820 4.906354 1.417857 3.758756 2.823131 0.000000 1.825290 6.345755 4.886910 4.214569 7.400438 4.445192 5.970321 5.280835 3.853834 2.434096 4.337250 2.805379 5.128153 1.405839 2.424131 0.000000 5.958431 5.698786 3.475822 5.313438 2.404590 3.509650 4.183456 4.956328 2.715352 3.599583 1.233880 4.854691 4.782957 3.753406 5.940604 5.073235 0.000000 2.797667 6.033649 5.079838 3.744520 8.423217 5.025132 6.480791 5.539820 4.381485 2.842377 5.161904 2.454324 4.930754 2.456882 1.409237 1.408230 6.043201 0.000000 6.733019 6.947415 4.822455 6.694872 1.378647 4.846286 5.362903 6.293366 4.153883 4.960407 2.672542 6.216264 6.120147 4.914034 7.224711 6.136287 1.438669 7.201760 0.000000 6.382715 7.945430 5.835529 7.419066 2.457664 5.807838 6.539161 7.316732 5.036287 5.489292 3.606790 6.740749 7.043166 5.117702 7.536078 6.128190 2.483125 7.280500 1.424190 0.000000 7.526899 9.191455 7.135447 8.792172 2.848580 7.111425 7.719257 8.609306 6.403189 6.898978 4.947106 8.141110 8.355878 6.493299 8.916956 7.445112 3.761988 8.617483 2.441213 1.409851 0.000000 8.936494 8.635154 6.702463 8.790150 1.362336 6.759528 6.883241 8.088431 6.258756 7.241300 4.824265 8.465141 8.011664 7.243486 9.532329 8.462628 3.644457 9.541975 2.341109 2.769625 2.429943 0.000000 8.756086 9.509205 7.519715 9.420342 2.450968 7.533831 7.876161 8.960346 6.937040 7.684629 5.456263 8.930098 8.795373 7.458996 9.848303 8.536803 4.222460 9.682613 2.783990 2.432632 1.413836 1.415315 0.000000 5.197145 5.494660 3.477490 4.437097 5.512248 1.096187 2.241999 2.243387 2.208084 2.761105 2.738222 3.852133 4.398358 2.976849 4.810897 4.135572 3.598183 4.935017 4.813895 5.604859 6.882211 6.753220 7.394790 0.000000 7.721893 5.693370 4.095213 5.596157 5.710139 2.256360 1.093208 2.280887 3.583463 4.764823 3.968979 5.599194 5.023317 5.375173 6.781021 6.586189 4.607480 7.218224 5.612424 6.775055 7.856410 6.917376 7.924987 2.525113 0.000000 7.975530 4.100171 2.753690 4.563240 5.349855 2.266388 1.094394 2.255075 2.904827 4.307339 3.418367 4.928456 3.641993 5.297965 6.280434 6.558626 4.181571 6.995881 5.302073 6.591487 7.721304 6.648502 7.752091 3.149947 1.837254 0.000000 7.108569 3.361318 2.739723 3.004144 7.232127 2.266471 2.253997 1.093419 2.901872 3.487693 4.233535 3.479204 2.744674 4.623090 4.603253 5.500745 5.389207 5.509848 6.772589 7.815205 9.132882 8.588587 9.486432 3.149279 3.153859 2.524656 0.000000 6.797860 5.172492 4.088406 4.380671 7.552450 2.259103 2.279202 1.093487 3.584521 4.019348 4.712788 4.339623 4.399211 4.694161 5.217093 5.502936 5.759555 5.745000 7.059307 8.007352 9.289359 8.851294 9.677749 2.526932 2.600591 3.153056 1.838997 0.000000 7.373266 2.527098 1.020882 3.262306 4.896768 2.999180 3.094895 3.504089 2.161790 3.388794 2.579758 3.796905 2.045018 4.596393 5.200235 5.791048 3.402216 6.062796 4.598270 5.758241 6.956528 6.210429 7.158039 3.970542 4.067413 2.474672 3.246505 4.594977 0.000000 2.922820 6.210754 4.151784 4.611467 5.413909 3.266522 4.711978 4.568352 2.771435 2.172206 2.670034 3.437847 4.962893 1.094349 3.917430 2.176102 3.188014 3.446283 4.189745 4.310168 5.649744 6.470230 6.622476 2.771150 5.164547 5.295914 5.082251 4.942505 4.813365 0.000000 6.617047 2.504808 3.256909 1.020733 8.449806 4.622868 5.381907 4.387912 3.896453 3.369466 5.167557 2.114502 2.053270 4.553420 2.666109 4.812470 6.307222 4.067550 7.671060 8.367996 9.732526 9.746722 10.371868 5.361577 6.428372 5.361415 3.578049 4.992816 4.075360 5.507663 0.000000 4.967814 4.874965 4.817432 2.697189 9.268750 5.442266 6.637369 5.497151 4.740911 3.450851 5.855650 2.182562 4.084445 3.919025 1.095964 3.418592 6.911845 2.170356 8.204518 8.537113 9.909559 10.486954 10.827173 5.747960 7.549208 6.942243 5.047463 5.798963 5.797380 5.013284 2.471820 0.000000 2.931452 6.934313 6.141322 4.632976 9.418836 6.068520 7.516943 6.507282 5.474507 3.935795 6.227061 3.448016 5.895791 3.446298 2.179534 2.179411 7.061283 1.093444 8.161796 8.127396 9.420992 10.495405 10.551683 5.921495 8.227624 8.058663 6.456209 6.616997 7.128103 4.347102 4.785653 2.506389 0.000000 5.412376 7.877635 5.779472 7.056781 3.434348 5.718148 6.675003 7.237375 4.862992 5.007230 3.581203 6.222820 6.883429 4.435379 6.854269 5.288110 2.708130 6.460335 2.183993 1.094128 2.188562 3.862917 3.436703 5.437858 6.984131 6.836933 7.715702 7.874745 5.887970 3.650258 7.975855 7.860988 7.238538 0.000000 7.600075 10.023514 7.982462 9.475605 3.943538 7.934255 8.649508 9.453752 7.192975 7.510973 5.781148 8.725412 9.150132 6.950294 9.366929 7.745287 4.656542 8.935032 3.440260 2.178440 1.094958 3.432367 2.185995 7.629189 8.788153 8.708983 9.983679 10.091943 7.879479 6.101849 10.391628 10.354745 9.647287 2.531979 0.000000 9.969125 9.095316 7.280495 9.473891 2.083831 7.364185 7.277402 8.591664 6.963178 8.069562 5.593750 9.263253 8.582260 8.173334 10.398139 9.435570 4.487621 10.486061 3.314821 3.865282 3.433061 1.096158 2.187990 7.421557 7.238327 6.945593 9.078468 9.361562 6.670904 7.421583 10.417066 11.329808 11.465504 4.958059 4.355361 0.000000 9.680169 10.538290 8.588699 10.500705 3.426637 8.601744 8.894800 10.017784 8.029437 8.771873 6.549215 10.013443 9.858354 8.513189 10.912495 9.555217 5.315605 10.715064 3.877510 3.436267 2.192303 2.182183 1.094309 8.442916 8.892711 8.752568 10.554474 10.722746 8.192856 7.658153 11.445351 11.888845 11.558802 4.362406 2.542144 2.525994 0.000000 C18H14ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:21,23,20,7,8,18,15,17,11,22,14,6,16,19,10,12,13,9,1,5,4,3,2/E:(4,5)/CRV:1.3,2.3,3.3,6.3,7.3,8.2,9.2,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1/rA:37ClO1NNN2CCCCC3C2C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s3s6;s9;s9;s4s10;s2s3s4;s10;s12;s1s14;s11;s15s16;s5s17;s19;s20;s5;s21s22;s6;s7;s7;s8;s8;s3;s14;s4;s15;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2737023 0.1539783 0.1137470 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= 14535 NPrTT= 74444 LenC2= 12288 LenP2D= 38878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.89D-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= 252 252 253 253 253 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1392.11894995373 -1392.02949216857 0.089457785158 -1392.30778353435 -0.278291365777 -1392.33183087464 -0.024047340292 -1392.45275127805 -0.120920403413 -1392.46462530476 -0.011874026708 -1392.46841766229 -0.003792357526 -1392.46865784095 -0.000240178666 -1392.46870459822 -0.000046757273 -1392.46871881033 -0.000014212105 -1392.46871810326 0.000000707068 -1392.46871944980 -0.000001346541 -1392.46871956613 -0.000000116329 -1392.46871965436 -0.000000088233 -1392.46871966159 -0.000000007226 -1392.46871966200 -0.000000000407 -1392.46871966203 -0.000000000033 -1392.46871966208 -0.000000000047 -1392.46871966 18 1.386587732039e+03 -6.974445487261e+03 2.339207804161e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640285316. IVT= 235052 IEndB= 235052 NGot= 4160749568 MDV= 3529981201 LenX= 3529981201 LenY= 3529910004 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= 35511 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 4160748928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061404. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 6.28D+02 1.37D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.61D+02 2.38D+00. 111 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 1.16D+00 1.79D-01. 111 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 9.70D-04 2.51D-03. 95 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 2.05D-07 4.93D-05. 18 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 2.64D-11 5.82D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 4.77D-15 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 560 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.816 11.750 261.712 12.522 5.343 134.499 551.681 40.152 519.281 39.330 30.873 221.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2774.600S Wed Jun 7 19:45:59 2017 -100.70780 -18.73707 -14.04786 -14.03596 -14.01312 -10.03704 -10.00506 -9.97645 -9.97577 -9.97278 -9.95036 -9.94293 -9.93949 -9.93409 -9.93302 -9.93176 -9.93152 -9.93141 -9.92882 -9.92716 -9.92469 -9.90750 -9.90740 -9.18680 -7.01258 -6.99876 -6.99854 -0.97133 -0.88944 -0.88078 -0.85690 -0.81707 -0.79003 -0.76989 -0.74667 -0.74031 -0.72612 -0.69575 -0.68150 -0.65512 -0.61122 -0.59497 -0.58567 -0.57925 -0.55061 -0.54539 -0.53008 -0.51897 -0.51086 -0.48464 -0.47691 -0.46029 -0.45378 -0.44727 -0.44036 -0.43382 -0.42296 -0.41244 -0.40764 -0.40299 -0.39505 -0.37693 -0.37398 -0.36679 -0.36135 -0.35168 -0.34570 -0.34516 -0.34042 -0.32761 -0.31518 -0.29619 -0.27530 -0.27405 -0.27159 -0.26770 -0.26361 -0.26127 -0.24367 -0.23053 -0.22691 -0.21921 -0.21641 -0.19983 -0.08796 -0.07019 -0.06362 -0.05437 -0.02210 -0.01315 0.00432 0.02020 0.05098 0.06217 0.07358 0.07626 0.08420 0.08599 0.08761 0.09759 0.10502 0.10984 0.11262 0.11630 0.12429 0.12837 0.13318 0.13674 0.14578 0.14848 0.15321 0.16314 0.17210 0.17669 0.18608 0.20236 0.20392 0.21107 0.21384 0.21807 0.22800 0.23267 0.23667 0.24439 0.25161 0.25651 0.26009 0.26264 0.27015 0.27229 0.27993 0.29113 0.29528 0.29578 0.29712 0.30565 0.31426 0.31477 0.32027 0.32655 0.33562 0.33911 0.34271 0.34726 0.35512 0.35694 0.35802 0.36382 0.36718 0.37731 0.37824 0.38644 0.38957 0.39167 0.39399 0.40004 0.40388 0.41231 0.41372 0.43634 0.43964 0.45182 0.45528 0.46359 0.46786 0.47893 0.48810 0.49709 0.50978 0.51478 0.52445 0.53584 0.54124 0.55401 0.56352 0.56959 0.57268 0.58856 0.59668 0.61508 0.61853 0.62496 0.63633 0.63805 0.64528 0.65779 0.68133 0.69131 0.69831 0.71012 0.73523 0.74134 0.76898 0.77395 0.78688 0.80589 0.81159 0.82293 0.82570 0.84759 0.86814 0.87480 0.88009 0.89225 0.89690 0.90475 0.90736 0.93126 0.94294 0.94961 0.95801 0.97447 0.97971 0.99864 1.02007 1.02107 1.08534 1.09625 1.09885 1.11469 1.12053 1.13174 1.15711 1.16826 1.17097 1.20503 1.21680 1.24336 1.28041 1.29961 1.30144 1.30966 1.34145 1.38474 1.41621 1.48776 1.49043 1.49915 1.66655 5.87184 5.90284 5.90703 8.81976 22.25659 22.37008 22.40644 22.42972 22.49158 22.50533 22.52714 22.56533 22.59246 22.61829 22.62262 22.62979 22.67481 22.67948 22.70589 22.71728 22.77385 22.84924 31.49637 31.50908 31.52834 41.54776 217.72394 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.064075 -0.266176 -0.477582 -0.442884 -0.013376 -0.152297 -0.497638 -0.490061 0.183708 0.329935 0.134439 0.276306 0.078408 -0.324198 -0.396306 -0.156224 -0.142126 -0.213738 0.049229 -0.311031 -0.193106 -0.368374 -0.177102 0.251842 0.245682 0.229219 0.244595 0.242039 0.345248 0.270911 0.329879 0.235801 0.257783 0.254915 0.244067 0.246920 0.235367 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O N N N C C C C C C C C C C C C C C C C C C -0.064075 -0.266176 -0.132334 -0.113004 -0.013376 0.099545 -0.022737 -0.003427 0.183708 0.329935 0.134439 0.276306 0.078408 -0.053287 -0.160505 -0.156224 -0.142126 0.044045 0.049229 -0.056116 0.050960 -0.121454 0.058265 0.00000 5.13920083e-01 1.22785283e+00 3.99496322e-01 3.08816486e+02 1.17500116e+01 2.61712305e+02 1.25217096e+01 5.34293221e+00 1.34499204e+02 -8.7898 -5.9851 -0.0012 -0.0008 0.0009 4.9219 5.2123 21.3854 24.1656 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.0602 21.3290 23.9828 49.3707 51.9179 84.1448 92.6881 109.8158 122.4710 153.6724 181.8261 200.6472 236.5135 253.7725 294.4973 312.0842 326.8613 345.0283 370.4968 400.3226 401.7856 428.3040 464.5845 475.0109 501.8914 513.2166 518.7327 549.5412 559.6103 574.8337 576.6287 593.0710 619.3511 632.6189 669.9173 712.2736 721.3738 743.2964 765.6131 774.0549 793.4502 793.8976 810.6492 827.7116 837.1143 879.6743 895.5942 902.2047 915.7443 936.5799 947.9384 954.9706 963.6020 976.0507 1002.8086 1032.0272 1046.8155 1050.0439 1056.7320 1074.2797 1083.2540 1086.6769 1102.2241 1136.6953 1138.5738 1162.8413 1165.0304 1200.4235 1221.1003 1248.2162 1267.8410 1271.7084 1286.9109 1307.1313 1342.4240 1351.4780 1376.9346 1392.5425 1403.2167 1411.7487 1438.8445 1442.9929 1447.6105 1468.2309 1487.7649 1552.5559 1573.9109 1598.0440 1613.0728 1663.0382 2268.1169 3100.2654 3107.4653 3120.5105 3131.3498 3136.6943 3144.2597 3157.8179 3161.8751 3175.4379 3175.6674 3197.3150 3214.9936 3567.6633 3570.6857 4.5351 7.3053 5.4108 4.0487 4.5430 8.1575 4.1390 5.3353 4.3788 6.7597 8.0654 5.5420 5.5190 4.3870 5.7821 6.8769 4.7494 5.7320 4.6915 7.8185 3.7929 5.1320 5.2627 4.0450 2.5456 6.4763 4.3987 3.4065 3.3345 2.1494 5.0747 1.2492 6.7471 5.9469 5.5159 6.2758 4.0891 1.9295 1.4948 3.4052 2.2619 2.4659 1.5084 1.5188 2.7869 3.9395 1.6252 1.3144 4.2737 1.3570 4.8835 5.1871 1.4446 5.1723 1.3440 3.1042 1.5151 1.8906 2.2695 1.2648 2.0626 1.8191 1.1905 1.5111 2.5903 1.3963 1.0752 3.1565 1.9981 1.4340 1.8692 1.7071 5.4035 4.1552 2.2607 2.5851 5.2188 2.7182 1.8061 1.9603 1.0988 2.4264 2.3920 1.3477 3.2824 5.3033 5.7035 7.8104 7.2357 4.7847 11.9931 1.0525 1.0617 1.0891 1.0884 1.0899 1.0892 1.0922 1.0948 1.1018 1.0959 1.1164 1.1145 1.0766 1.0782 0.0001 0.0020 0.0018 0.0058 0.0072 0.0340 0.0210 0.0379 0.0387 0.0941 0.1571 0.1315 0.1819 0.1665 0.2955 0.3946 0.2990 0.4020 0.3794 0.7382 0.3608 0.5547 0.6692 0.5377 0.3778 1.0050 0.6974 0.6061 0.6152 0.4185 0.9942 0.2589 1.5249 1.4023 1.4585 1.8759 1.2537 0.6281 0.5162 1.2021 0.8390 0.9157 0.5840 0.6131 1.1507 1.7961 0.7681 0.6304 2.1115 0.7014 2.5855 2.7871 0.7903 2.9032 0.7963 1.9479 0.9782 1.2282 1.4932 0.8600 1.4260 1.2656 0.8522 1.1504 1.9784 1.1124 0.8598 2.6799 1.7554 1.3164 1.7703 1.6266 5.2726 4.1830 2.4003 2.7819 5.8297 3.1056 2.0953 2.3019 1.3403 2.9767 2.9534 1.7117 4.2806 7.5316 8.3244 11.7517 11.0927 7.7967 36.3508 5.9604 6.0403 6.2485 6.2880 6.3182 6.3446 6.4171 6.4488 6.5458 6.5114 6.7243 6.7869 8.0738 8.0995 1.7893 0.5936 0.8566 0.5467 0.2526 1.4238 1.1231 0.4682 1.2296 1.0227 2.2205 0.4753 0.3409 0.5070 2.0012 0.5831 1.4857 1.7938 1.6532 10.9213 3.9993 0.7609 6.6748 11.6197 1.1810 18.8771 7.0938 1.0295 14.2955 36.2180 22.4114 147.4803 4.4123 7.8512 12.0296 74.4265 1.6578 25.7169 2.8603 1.1466 35.0879 31.9150 56.2977 20.9233 7.5281 23.4415 18.2188 0.2177 1.4873 1.4488 3.7694 18.4227 1.1932 14.4145 0.0321 2.6996 4.8260 35.9911 18.3242 9.0098 26.0539 1.1910 1.3920 6.8805 4.8258 1.9760 1.9773 14.0978 3.9987 35.9054 20.8132 4.8305 18.2014 2.6348 93.9662 71.8240 354.9992 14.6213 22.1307 6.7456 15.8802 27.1993 97.3408 4.4601 144.3922 15.5999 73.6637 14.1431 3.4573 669.2449 13.1411 15.8470 11.7273 3.3244 16.0758 10.3468 6.0427 0.4312 23.4687 17.5168 3.2609 0.5457 17.8709 66.4879 30.1310 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 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