Gaussian 09 GINC-KIMIK2020 CBGUSER 000258601 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 349.68919999999974 0 1 AuxInfo=1/0/N:16,17,24,25,22,23,12,13,14,19,21,15,11,26,20,8,10,18,9,1,7,6,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:42ClONN2NN2N2C3C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s6;s4s9;;s8;s8;s11;s3s4;s11s12;s11s13;s5s7s10;s2s14;s5;s6s7;s20;s20;s22;s23;s1s24s25;s12;s13;s14;s14;s15;s16;s17;s5;s19;s19;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10306.inp" -scrdir="/scratch/" chk=000258601.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258601 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 35 16 14 14 14 14 14 12 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 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 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 3 0 2 2 2 2 2 0 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 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 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 R43 R44 R45 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 14 15 16 17 19 19 20 20 21 22 22 23 23 24 24 25 25 26 19 42 8 9 15 10 15 18 20 34 9 21 18 21 12 13 10 18 14 16 17 16 27 17 28 19 29 30 31 32 33 35 36 22 23 37 24 38 25 39 26 40 26 41 1.724 1.4318 0.9795 1.4364 1.4038 1.44 1.4039 1.3351 1.3847 1.4302 1.0319 1.3749 1.355 1.3709 1.376 1.407 1.4051 1.4397 1.4343 1.5009 1.4044 1.4036 1.3943 1.0888 1.3947 1.0948 1.5351 1.1123 1.1094 1.0822 1.09 1.0915 1.1073 1.1046 1.4157 1.4052 1.1046 1.3924 1.0892 1.3961 1.096 1.3984 1.0908 1.3959 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 8 8 9 10 18 18 20 9 18 3 3 12 3 3 6 4 4 9 14 14 16 8 8 16 8 8 17 11 11 11 19 19 29 3 3 4 11 11 12 11 11 13 5 5 7 2 2 2 14 14 35 5 5 22 6 6 7 20 20 24 20 20 25 22 22 26 23 23 26 1 1 24 2 3 3 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 42 9 15 15 15 20 34 34 21 21 12 13 13 6 10 10 9 18 18 16 17 17 16 27 27 17 28 28 19 29 30 29 30 30 4 31 31 12 32 32 13 33 33 7 10 10 14 35 36 35 36 36 22 23 23 7 37 37 24 38 38 25 39 39 26 40 40 26 41 41 24 25 25 110.4351 127.956 126.2383 105.8014 105.9091 128.7627 115.2282 116.0089 113.7139 119.0843 119.1199 120.2619 120.6177 130.491 105.7437 123.7653 110.2104 132.2045 117.5851 120.297 120.3322 119.3696 119.319 120.9918 119.6833 119.2812 120.689 120.0229 111.8148 110.7536 110.5904 108.7829 109.7446 104.9151 112.3336 121.5657 126.0953 120.6623 119.9369 119.3993 120.7452 119.998 119.2552 122.9857 118.7162 118.2981 111.2076 102.5524 109.1451 111.595 112.1163 109.7964 115.6273 124.1291 120.2435 127.5513 117.0809 115.3677 119.8935 120.7617 119.3448 119.6378 121.1576 119.2046 119.067 120.4565 120.4765 119.4534 120.0585 120.4881 119.0376 119.2575 121.7048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 42 9 9 15 15 8 8 15 15 8 8 9 9 15 15 10 10 20 20 34 34 18 18 34 34 21 21 9 9 21 21 18 18 3 3 13 13 3 3 12 12 3 3 6 6 4 4 9 9 16 16 16 17 17 17 14 14 17 17 14 14 16 16 8 8 27 27 8 8 28 28 11 11 11 29 29 29 30 30 30 5 5 23 23 5 5 22 22 20 20 38 38 20 20 39 39 22 22 40 40 23 23 41 41 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 19 19 19 8 8 8 8 9 9 9 9 15 15 15 15 10 10 15 15 18 18 18 18 20 20 20 20 9 9 21 21 18 18 21 21 12 12 12 12 13 13 13 13 10 10 10 10 18 18 18 18 14 14 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 14 35 36 12 13 12 13 6 10 6 10 4 31 4 31 9 18 3 31 7 10 7 10 22 23 22 23 3 10 7 37 5 10 6 37 16 27 16 27 17 28 17 28 4 18 4 18 5 7 5 7 19 29 30 19 29 30 12 32 12 32 13 33 13 33 11 32 11 32 11 33 11 33 2 35 36 2 35 36 2 35 36 24 38 24 38 25 39 25 39 26 40 26 40 26 41 26 41 1 25 1 25 1 24 1 24 60.6664 -179.9377 -63.541 -151.5314 28.7192 27.6104 -152.139 -1.107 178.875 179.6124 -0.4057 -179.0202 1.7798 0.2766 -178.9234 -0.2527 179.7464 -0.0146 179.1418 0.0058 179.9703 -179.8373 0.1272 -179.166 0.9218 0.6761 -179.2361 179.4513 -0.5279 0.3168 -179.7918 179.7866 -0.1779 0.0304 -179.8626 -178.9117 1.9731 0.8367 -178.2784 179.2218 -1.7313 -0.5238 178.5231 0.4212 -179.578 -179.5953 0.4055 0.0103 179.9765 -179.9906 -0.0245 -83.4456 155.0501 39.1763 96.1344 -25.3698 -141.2436 179.5235 -0.9192 -0.0606 179.4967 -179.2036 1.2653 0.3804 -179.1508 -0.5405 179.8999 178.5864 -0.9732 -0.0893 179.4453 -179.1427 0.3919 -76.0008 170.1514 46.5071 46.6339 -67.2139 169.1418 160.8965 47.0486 -76.5957 -179.9255 0.093 -0.0096 -179.9912 179.9248 -0.0828 0.0164 -179.9912 -0.0017 -179.9941 179.9801 -0.0123 -0.0119 179.9941 179.9956 0.0016 -179.9957 0.0063 -0.0033 179.9987 -179.9975 0.0005 -0.0034 179.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 252 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 42 42 42 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= 18528 NPrTT= 94988 LenC2= 13602 LenP2D= 42429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.79D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00333 0.00623 0.01141 0.01292 0.01337 0.01521 0.01587 0.01624 0.01667 0.01687 0.01761 0.01783 0.01833 0.01896 0.01932 0.01945 0.01965 0.02012 0.02037 0.02062 0.02074 0.02082 0.02098 0.02104 0.02115 0.02120 0.02125 0.02137 0.02138 0.02142 0.02155 0.02158 0.03792 0.04195 0.04667 0.04998 0.05407 0.05986 0.09177 0.11871 0.12611 0.14023 0.14973 0.15705 0.15926 0.15995 0.15998 0.15999 0.16000 0.16001 0.16004 0.16030 0.16047 0.16723 0.20157 0.21360 0.22001 0.22013 0.22456 0.22970 0.23229 0.23330 0.23684 0.23848 0.24551 0.24814 0.24870 0.24992 0.25000 0.25009 0.25080 0.25258 0.25816 0.27726 0.29176 0.32355 0.32573 0.32679 0.32940 0.33213 0.33304 0.33912 0.34264 0.34639 0.34690 0.34762 0.34826 0.34881 0.34919 0.35092 0.35782 0.36678 0.38147 0.39465 0.40056 0.40829 0.41261 0.41436 0.41574 0.42026 0.42132 0.42548 0.44265 0.44623 0.44829 0.45167 0.45369 0.45469 0.46188 0.46344 0.46862 0.47557 0.48633 0.49777 0.51189 0.51608 0.52657 0.55958 0.60536 RFO step: Lambda=-1.38854242D-07. 1 2 0.00137342 0.00000093 0.00000052 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 3.44919 2.76994 1.87470 2.71783 2.66759 2.66896 2.65356 2.53812 2.60606 2.67961 1.93872 2.58311 2.57843 2.59419 2.58965 2.67893 2.67544 2.68080 2.69784 2.87011 2.68209 2.68326 2.66169 2.06893 2.66563 2.06477 2.93781 2.08903 2.09235 2.05288 2.07213 2.07135 2.08330 2.10008 2.68867 2.68634 2.06691 2.66172 2.07331 2.66588 2.06193 2.66199 2.06661 2.65947 2.06709 1.89995 2.23697 2.20215 1.84406 1.81489 2.28566 1.97134 2.02618 1.95685 2.06190 2.09205 2.10023 2.09090 2.26165 1.83624 2.18529 1.94713 2.28460 2.05144 2.11534 2.11039 2.05658 2.09214 2.10685 2.08386 2.08582 2.08702 2.10991 1.95528 1.92561 1.93052 1.88484 1.88769 1.87743 1.98237 2.13003 2.17014 2.11766 2.08607 2.07927 2.12288 2.08188 2.07815 2.14939 2.06560 2.06819 1.96775 1.82553 1.93803 1.91755 1.91554 1.89650 2.04266 2.15542 2.08511 2.24268 2.02462 2.01588 2.10705 2.09642 2.07972 2.09030 2.07917 2.11371 2.07466 2.10323 2.10530 2.09065 2.09304 2.09949 2.08001 2.08456 2.11861 1.06921 -3.13115 -1.08862 -2.76044 0.37625 0.37817 -2.76833 -0.01084 3.12744 3.13325 -0.01165 -3.13067 0.04793 0.00849 -3.09610 -0.00660 3.14087 -0.00130 3.10230 -0.00341 3.13691 -3.14036 -0.00004 3.14147 -0.00102 -0.00488 3.13582 3.13156 -0.00612 0.00502 -3.13866 3.13830 -0.00201 -0.00113 -3.14066 -3.11590 0.05415 0.03057 -3.08256 3.12645 -0.04673 -0.02005 3.08996 0.01171 -3.13488 -3.13300 0.00358 -0.00407 3.13631 -3.13950 0.00087 -1.55845 2.62424 0.54907 1.53727 -0.56323 -2.63840 3.09217 -0.07015 -0.00492 3.11595 -3.08156 0.08511 0.01566 -3.10085 -0.01803 -3.13898 3.09547 -0.02547 -0.00327 3.11330 -3.11285 0.00371 -1.11479 3.13976 1.05544 1.00927 -1.01936 -3.10368 3.03625 1.00761 -1.07671 3.13980 -0.00154 -0.00094 3.14092 -3.13964 0.00155 0.00104 -3.14096 0.00010 -3.14158 3.14143 -0.00025 -0.00031 3.14102 -3.14149 -0.00016 -3.14050 0.00065 0.00118 -3.14085 3.14060 -0.00055 -0.00073 3.14130 0.00002 0.00006 -0.00003 0.00000 0.00005 0.00000 0.00002 0.00004 -0.00001 -0.00004 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00005 -0.00002 -0.00004 -0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00007 0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00000 0.00000 0.00004 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00000 0.00001 0.00002 0.00002 0.00000 0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00003 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0.00012 0.00019 0.00022 0.00009 -0.00015 0.00035 -0.00030 0.00035 -0.00007 -0.00025 0.00039 -0.00017 -0.00019 -0.00008 -0.00010 0.00001 -0.00008 -0.00009 -0.00017 -0.00036 -0.00031 -0.00016 -0.00012 -0.00011 0.00029 -0.00017 0.00023 -0.00043 -0.00016 -0.00033 -0.00030 -0.00003 -0.00019 -0.00003 0.00014 -0.00016 0.00001 -0.00013 -0.00020 0.00000 -0.00007 0.00020 0.00003 0.00023 0.00005 0.00013 0.00019 0.00021 0.00028 0.00018 0.00004 -0.00016 0.00008 -0.00005 -0.00025 0.00018 0.00005 -0.00016 0.00002 0.00004 -0.00001 0.00001 -0.00003 -0.00006 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00005 -0.00005 -0.00003 -0.00003 -0.00002 0.00004 0.00002 0.00002 0.00000 -0.00002 0.00017 -0.00002 0.00002 0.00005 0.00002 0.00002 0.00003 0.00000 -0.00011 0.00003 0.00006 -0.00001 0.00003 0.00003 0.00000 0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00005 0.00001 0.00001 -0.00004 0.00000 -0.00003 0.00001 -0.00001 0.00002 -0.00006 -0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00004 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00008 0.00007 0.00002 -0.00008 -0.00007 -0.00010 -0.00001 0.00011 0.00002 -0.00007 0.00008 -0.00001 -0.00007 0.00004 0.00003 -0.00007 0.00004 -0.00010 0.00006 -0.00001 0.00006 -0.00005 0.00001 0.00014 -0.00014 0.00004 -0.00007 0.00003 -0.00014 0.00008 -0.00001 -0.00019 0.00016 0.00011 0.00009 0.00005 -0.00015 0.00005 0.00001 -0.00006 0.00002 -0.00004 0.00003 -0.00004 0.00002 0.00002 -0.00026 0.00004 -0.00003 0.00014 0.00007 0.00005 0.00008 -0.00004 -0.00004 0.00004 0.00000 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00006 -0.00004 0.00000 0.00003 0.00232 0.00238 0.00245 -0.00160 -0.00166 -0.00180 -0.00186 0.00004 0.00059 0.00021 0.00075 -0.00034 -0.00022 -0.00050 -0.00038 0.00050 0.00025 0.00001 -0.00011 -0.00016 0.00023 -0.00021 0.00018 0.00015 0.00017 0.00020 0.00022 0.00036 -0.00028 0.00058 -0.00068 0.00042 0.00003 -0.00048 0.00078 -0.00017 -0.00016 -0.00011 -0.00010 0.00005 0.00001 -0.00002 -0.00006 -0.00080 -0.00059 -0.00029 -0.00008 0.00010 0.00047 -0.00016 0.00021 -0.00020 0.00008 -0.00010 -0.00013 0.00015 -0.00003 -0.00001 0.00011 -0.00008 0.00003 -0.00012 -0.00032 -0.00005 -0.00025 0.00016 0.00004 0.00015 0.00004 0.00010 0.00030 0.00014 0.00034 -0.00014 -0.00013 -0.00032 -0.00025 -0.00024 -0.00043 -0.00014 -0.00013 -0.00032 0.00003 0.00005 0.00001 0.00003 -0.00003 -0.00008 -0.00001 -0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00004 0.00005 -0.00004 -0.00003 -0.00003 -0.00002 0.00003 0.00002 0.00002 0.00001 3.44917 2.77011 1.87467 2.71785 2.66765 2.66898 2.65358 2.53815 2.60607 2.67950 1.93875 2.58317 2.57842 2.59422 2.58968 2.67893 2.67548 2.68079 2.69782 2.87007 2.68207 2.68323 2.66167 2.06891 2.66558 2.06478 2.93782 2.08898 2.09234 2.05285 2.07213 2.07133 2.08332 2.10003 2.68867 2.68637 2.06693 2.66169 2.07331 2.66584 2.06196 2.66196 2.06660 2.65944 2.06709 1.90004 2.23703 2.20217 1.84398 1.81481 2.28556 1.97133 2.02629 1.95687 2.06183 2.09212 2.10022 2.09083 2.26169 1.83627 2.18522 1.94717 2.28451 2.05150 2.11534 2.11044 2.05653 2.09215 2.10698 2.08371 2.08585 2.08695 2.10994 1.95514 1.92569 1.93051 1.88464 1.88785 1.87754 1.98247 2.13008 2.16999 2.11771 2.08609 2.07921 2.12291 2.08184 2.07818 2.14935 2.06562 2.06821 1.96749 1.82558 1.93800 1.91769 1.91561 1.89655 2.04273 2.15538 2.08507 2.24272 2.02462 2.01584 2.10707 2.09640 2.07972 2.09033 2.07915 2.11371 2.07464 2.10323 2.10531 2.09063 2.09301 2.09955 2.07998 2.08457 2.11864 1.07153 -3.12877 -1.08617 -2.76204 0.37459 0.37637 -2.77019 -0.01080 3.12802 3.13346 -0.01090 -3.13100 0.04771 0.00799 -3.09648 -0.00610 3.14111 -0.00129 3.10220 -0.00356 3.13714 -3.14057 0.00013 -3.14156 -0.00085 -0.00468 3.13604 3.13191 -0.00641 0.00560 -3.13933 3.13873 -0.00198 -0.00161 -3.13988 -3.11607 0.05399 0.03046 -3.08266 3.12649 -0.04672 -0.02006 3.08991 0.01092 -3.13547 -3.13329 0.00351 -0.00397 3.13677 -3.13967 0.00108 -1.55865 2.62432 0.54897 1.53714 -0.56308 -2.63843 3.09216 -0.07005 -0.00500 3.11598 -3.08168 0.08479 0.01561 -3.10110 -0.01788 -3.13893 3.09563 -0.02543 -0.00318 3.11359 -3.11272 0.00405 -1.11493 3.13964 1.05513 1.00902 -1.01960 -3.10411 3.03610 1.00748 -1.07703 3.13982 -0.00149 -0.00093 3.14095 -3.13967 0.00148 0.00102 -3.14101 0.00011 -3.14158 3.14142 -0.00026 -0.00031 3.14103 -3.14145 -0.00011 -3.14053 0.00063 0.00115 -3.14087 3.14063 -0.00053 -0.00071 3.14132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000017 0.006437 0.001373 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.598949e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 14 15 16 17 19 19 20 20 21 22 22 23 23 24 24 25 25 26 19 42 8 9 15 10 15 18 20 34 9 21 18 21 12 13 10 18 14 16 17 16 27 17 28 19 29 30 31 32 33 35 36 22 23 37 24 38 25 39 26 40 26 41 1.8252 1.4658 0.992 1.4382 1.4116 1.4124 1.4042 1.3431 1.3791 1.418 1.0259 1.3669 1.3644 1.3728 1.3704 1.4176 1.4158 1.4186 1.4276 1.5188 1.4193 1.4199 1.4085 1.0948 1.4106 1.0926 1.5546 1.1055 1.1072 1.0863 1.0965 1.0961 1.1024 1.1113 1.4228 1.4215 1.0938 1.4085 1.0971 1.4107 1.0911 1.4087 1.0936 1.4073 1.0939 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 19 8 8 9 10 18 18 20 9 18 3 3 12 3 3 6 4 4 9 14 14 16 8 8 16 8 8 17 11 11 11 19 19 29 3 3 4 11 11 12 11 11 13 5 5 7 2 2 2 14 14 35 5 5 22 6 6 7 20 20 24 20 20 25 22 22 26 23 23 26 1 1 24 2 3 3 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 42 9 15 15 15 20 34 34 21 21 12 13 13 6 10 10 9 18 18 16 17 17 16 27 27 17 28 28 19 29 30 29 30 30 4 31 31 12 32 32 13 33 33 7 10 10 14 35 36 35 36 36 22 23 23 7 37 37 24 38 38 25 39 39 26 40 40 26 41 41 24 25 25 108.8593 128.1688 126.1741 105.657 103.9853 130.9586 112.9495 116.0914 112.1194 118.1382 119.8655 120.3344 119.7995 129.5828 105.2089 125.208 111.5624 130.8981 117.5387 121.2003 120.9163 117.8333 119.8706 120.7133 119.3962 119.5085 119.5774 120.8889 112.0294 110.3294 110.6107 107.9931 108.1567 107.569 113.5817 122.0418 124.3396 121.333 119.5231 119.1334 121.6323 119.2832 119.0692 123.151 118.3503 118.4987 112.7438 104.5953 111.041 109.8675 109.7525 108.6613 117.0356 123.4966 119.4678 128.4961 116.0024 115.5013 120.7248 120.1159 119.1592 119.7656 119.1279 121.1065 118.8691 120.5061 120.6248 119.7853 119.9225 120.2921 119.176 119.4367 121.3873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 42 42 42 9 9 15 15 8 8 15 15 8 8 9 9 15 15 10 10 20 20 34 34 18 18 34 34 21 21 9 9 21 21 18 18 3 3 13 13 3 3 12 12 3 3 6 6 4 4 9 9 16 16 16 17 17 17 14 14 17 17 14 14 16 16 8 8 27 27 8 8 28 28 11 11 11 29 29 29 30 30 30 5 5 23 23 5 5 22 22 20 20 38 38 20 20 39 39 22 22 40 40 23 23 41 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 19 19 19 8 8 8 8 9 9 9 9 15 15 15 15 10 10 15 15 18 18 18 18 20 20 20 20 9 9 21 21 18 18 21 21 12 12 12 12 13 13 13 13 10 10 10 10 18 18 18 18 14 14 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 14 35 36 12 13 12 13 6 10 6 10 4 31 4 31 9 18 3 31 7 10 7 10 22 23 22 23 3 10 7 37 5 10 6 37 16 27 16 27 17 28 17 28 4 18 4 18 5 7 5 7 19 29 30 19 29 30 12 32 12 32 13 33 13 33 11 32 11 32 11 33 11 33 2 35 36 2 35 36 2 35 36 24 38 24 38 25 39 25 39 26 40 26 40 26 41 26 41 1 25 1 25 1 24 1 61.2614 -179.4016 -62.3732 -158.1616 21.5574 21.6674 -158.6136 -0.6212 179.1889 179.5222 -0.6677 -179.3739 2.7464 0.4864 -177.3932 -0.378 179.9584 -0.0743 177.7489 -0.1951 179.7316 -179.9292 -0.0025 -180.0068 -0.0583 -0.2795 179.669 179.4249 -0.3508 0.2875 -179.8317 179.8114 -0.1152 -0.065 -179.9463 -178.528 3.1027 1.7515 -176.6178 179.1322 -2.6775 -1.1486 177.0417 0.6712 -179.6156 -179.5079 0.2053 -0.233 179.6972 -179.8802 0.05 -89.2924 150.3578 31.4595 88.079 -32.2708 -151.1691 177.1681 -4.0196 -0.2817 178.5306 -176.5603 4.8766 0.8972 -177.6659 -1.0333 -179.8502 177.3575 -1.4593 -0.1874 178.3787 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 349.68919999999974 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8.203051 8.237681 2.014368 10.988937 2.083946 4.366750 2.539592 3.388361 3.945743 4.533850 4.739428 6.522648 6.578539 10.845767 10.834992 4.628526 8.907388 8.967358 0.000000 18.010418 2.044087 7.577840 9.668430 12.157726 8.678358 11.072730 6.181786 8.583623 9.769764 3.495918 5.640294 5.631585 2.190229 8.388609 4.347420 4.336144 10.988220 1.102434 13.493814 9.995390 14.521772 13.950249 15.862060 15.340982 16.226137 6.415726 6.411944 2.488884 2.487893 8.115879 4.285321 4.265772 12.083821 0.000000 16.873133 2.133837 6.362747 8.275748 10.925074 7.850754 10.123923 5.051805 7.511671 8.556730 2.806072 4.359279 4.829500 2.195365 6.974769 3.196056 3.810445 9.854571 1.111316 12.296611 9.191202 13.225327 12.888955 14.592604 14.288661 15.068823 5.011429 5.731305 3.091558 2.516708 6.577880 3.089263 4.154396 10.744013 1.798447 0.000000 8.573722 8.866204 4.568736 5.179603 4.504777 2.089636 2.089233 5.234345 3.259281 3.794075 7.269975 6.590498 4.889447 8.555983 5.484994 7.478257 6.042460 3.320190 9.366981 5.060641 1.093762 6.481152 4.622619 7.354557 5.781313 7.038900 7.103001 3.958058 8.468976 9.281561 6.542704 8.518308 6.156819 5.320876 10.318564 9.680698 0.000000 4.963356 13.065408 6.866874 4.740865 2.636583 6.867550 4.969986 8.303526 6.159705 4.765346 11.153344 9.045148 9.147063 12.668614 6.077279 10.447409 10.536133 4.008734 13.250345 2.189638 6.259725 1.097146 3.453164 2.166465 3.918990 3.418302 8.662371 8.830574 13.146687 13.103150 6.676467 11.097447 11.249523 2.301412 14.348042 12.961812 7.051348 0.000000 4.983733 11.811604 6.262907 5.369289 2.744836 4.671499 2.238570 7.480702 4.924417 4.244221 10.081095 8.686906 7.686785 11.519446 6.403591 9.896304 9.037248 2.832600 12.252190 2.172874 3.417076 3.440996 1.091128 3.932891 2.184303 3.434322 8.802969 6.940657 11.641538 12.153055 7.433141 10.824051 9.389193 3.753854 13.291166 12.332063 3.611673 4.349570 0.000000 2.929169 15.305589 9.171684 7.163349 4.599782 8.750765 6.498161 10.606641 8.288264 6.970310 13.456469 11.439656 11.324259 14.973138 8.506424 12.832498 12.731477 5.923469 15.575740 3.453661 7.867670 2.178021 3.935449 1.093605 3.445762 2.179409 11.106181 10.875005 15.376351 15.446804 9.157471 13.523526 13.355187 4.635360 16.672631 15.342719 8.426417 2.498290 5.026495 0.000000 2.928060 14.268211 8.743625 7.605522 4.668527 7.172652 4.758038 9.991824 7.430713 6.637127 12.599799 11.174932 10.198000 14.032519 8.756052 12.405170 11.539323 5.210159 14.754195 3.442108 5.877706 3.915695 2.173979 3.443928 1.093859 2.174882 11.231850 9.421728 14.129515 14.667867 9.736514 13.317341 11.848387 5.508699 15.790860 14.832477 5.871810 5.012810 2.520120 4.345480 0.000000 15.560433 0.992046 5.600688 7.644943 9.875135 6.459555 8.737992 4.390672 6.419204 7.589458 2.719003 4.422281 3.627638 2.709746 6.507621 3.683994 2.693499 8.703565 2.018110 11.150836 7.702450 12.209378 11.548729 13.503854 12.909662 13.808689 5.365511 4.179820 3.039555 3.718280 6.453913 4.261938 2.634267 9.879144 2.878141 2.414610 8.038880 12.111714 10.889029 14.339285 13.340193 0.000000 0.8811549 0.0508472 0.0490548 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= 265 266 268 268 268 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 18528 NPrTT= 94988 LenC2= 13585 LenP2D= 42360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.37D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 261 262 265 266 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1540.80181249555 -1540.78964319654 0.012169299011 -1541.07269297783 -0.283049781293 -1541.10192313223 -0.029230154403 -1541.15719443475 -0.055271302512 -1541.16427323344 -0.007078798689 -1541.16533598415 -0.001062750714 -1541.16544155002 -0.000105565870 -1541.16545884224 -0.000017292218 -1541.16540807483 0.000050767404 -1541.16541435816 -0.000006283324 -1541.16541098370 0.000003374461 -1541.16541539253 -0.000004408831 -1541.16541549322 -0.000000100696 -1541.16541549501 -0.000000001790 -1541.16541549523 -0.000000000213 -1541.16541549522 0.000000000003 -1541.16541550 17 1.535302693086e+03 -7.872544864941e+03 2.664482989192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 939524096 MDV= 939338803 LenX= 939338803 LenY= 939248362 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. -1.22324541e+00 1.21036383e+00 -2.98385236e-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 42 17 8 7 7 7 7 7 6 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 1 1 0.046466141 -0.010232044 -0.000139860 -0.004259934 -0.016173445 0.018267820 0.005076062 0.009654952 0.001881229 0.008940073 0.004804901 0.001336026 0.002410361 -0.006184691 -0.001127825 -0.012556846 0.004246079 0.000425704 -0.000069997 -0.003501368 -0.000626361 0.011972844 0.003259193 0.001502021 0.019160040 -0.002271839 0.001386833 -0.015230495 -0.005065201 -0.001682861 -0.009051944 -0.004796488 -0.004651036 0.003131140 0.004468925 0.000211680 0.010727182 -0.007632757 0.004797162 -0.009082529 -0.002894842 -0.013529851 -0.003736883 -0.021370184 -0.005649744 -0.002366482 0.005270316 -0.000311043 -0.001307157 -0.004738371 0.002128939 -0.004728458 0.007228710 0.001181246 -0.013164218 0.002096402 -0.002897357 -0.017587823 0.013822860 0.002098458 0.007870354 0.002428172 0.000627346 -0.003738360 -0.000122252 -0.000215696 -0.008403501 -0.014860145 -0.003581814 0.003859286 0.006520226 0.001531411 0.001068813 -0.003483171 -0.000670667 -0.022294702 0.004651405 0.000056989 0.002376352 0.003093737 -0.001614277 0.000952691 0.002551239 -0.001115733 -0.000158800 0.003572910 0.003912827 0.000710929 0.002599830 0.001881726 -0.001095779 0.002556175 0.001401412 -0.002942750 0.002302560 -0.001862198 -0.001629049 -0.002748902 -0.000564123 -0.001662362 -0.006743991 -0.001362250 0.003002909 0.004395930 -0.004012811 -0.000639118 0.006316944 -0.005209241 -0.001562329 0.006976494 0.001305545 -0.002414785 0.004367640 0.000823054 -0.000562386 0.006005964 0.001337563 0.001857029 0.001176480 0.000318116 0.000878134 -0.001385449 -0.000278050 0.009786349 -0.000162904 0.002689691 0.046466141 0.007745300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1541.17733372336 -1541.17736461626 -0.000030892895 -1541.17736418916 0.000000427098 -1541.17736493348 -0.000000744325 -1541.17736494557 -0.000000012089 -1541.17736495180 -0.000000006225 -1541.17736495199 -0.000000000190 -1541.17736495214 -0.000000000156 -1541.17736495211 0.000000000031 -1541.17736495 9 1.534757363233e+03 -7.853586046967e+03 2.655224960872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 939524096 MDV= 939338803 LenX= 939338803 LenY= 939248362 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700473 -18.762059 -14.094019 -14.059051 -14.025521 -14.019209 -14.013459 -10.009349 -9.994241 -9.989209 -9.977980 -9.976645 -9.968615 -9.965489 -9.955109 -9.953247 -9.934674 -9.933979 -9.928685 -9.925903 -9.925468 -9.924671 -9.924027 -9.921858 -9.914528 -9.912481 -9.179487 -7.005219 -6.991508 -6.991226 -0.976896 -0.929638 -0.925493 -0.893955 -0.858548 -0.823328 -0.806653 -0.796195 -0.761705 -0.731845 -0.722380 -0.700438 -0.694846 -0.682140 -0.668894 -0.626468 -0.615439 -0.605859 -0.583417 -0.575066 -0.560018 -0.556341 -0.538071 -0.527173 -0.510864 -0.490469 -0.477522 -0.460398 -0.456032 -0.446814 -0.444932 -0.434090 -0.429236 -0.424225 -0.417602 -0.407283 -0.403887 -0.398194 -0.396292 -0.395423 -0.391459 -0.389713 -0.375968 -0.362707 -0.349011 -0.343971 -0.342088 -0.338461 -0.325334 -0.324484 -0.320483 -0.305855 -0.283793 -0.278773 -0.276072 -0.267106 -0.265707 -0.249676 -0.248628 -0.241784 -0.240963 -0.229320 -0.218151 -0.216484 -0.193951 -0.088712 -0.073373 -0.063010 -0.053380 -0.045358 -0.030859 -0.013007 -0.012725 0.044383 0.052598 0.066287 0.072195 0.080553 0.084454 0.090204 0.093470 0.097048 0.104278 0.112022 0.114315 0.123880 0.125844 0.130854 0.133554 0.140600 0.144476 0.146406 0.148906 0.153472 0.158664 0.165164 0.173230 0.180071 0.184750 0.189676 0.198881 0.199194 0.208974 0.211802 0.218421 0.222496 0.232658 0.244316 0.246945 0.257001 0.259688 0.263688 0.266630 0.271889 0.274265 0.278152 0.281825 0.285390 0.294179 0.295524 0.300675 0.305312 0.308929 0.315389 0.315532 0.320614 0.326755 0.329667 0.333885 0.341731 0.344566 0.345740 0.349136 0.358069 0.361483 0.365449 0.366976 0.371155 0.374567 0.379273 0.386957 0.391865 0.395546 0.398463 0.399807 0.404773 0.411020 0.416058 0.422633 0.428793 0.429602 0.436330 0.450526 0.451583 0.457700 0.462752 0.464803 0.481158 0.495834 0.499935 0.510768 0.516730 0.528048 0.536655 0.542518 0.548666 0.566234 0.571262 0.587854 0.595196 0.602402 0.610280 0.611751 0.614966 0.620255 0.627695 0.641552 0.645015 0.657476 0.662548 0.681551 0.682081 0.691562 0.700790 0.713508 0.735546 0.747711 0.761542 0.771934 0.778703 0.781132 0.801146 0.806287 0.823608 0.854587 0.856755 0.861166 0.877610 0.884935 0.904777 0.913285 0.916241 0.927694 0.941516 0.947616 0.961518 0.974641 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36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S 0.74383 1.22403 0.97455 1.01043 1.08713 0.92842 1.78268 1.80238 1.80253 0.22887 0.22736 0.22792 0.66780 0.91831 0.91405 0.58399 0.95544 0.98363 1.13237 0.85949 0.94784 0.90549 1.04317 1.19866 1.19155 0.26815 0.45636 0.43868 1.15920 0.83098 0.82943 0.73123 0.98583 0.98672 1.11473 0.11209 0.09300 0.41424 1.15981 0.83026 0.88654 0.77928 0.99270 1.02654 0.88699 0.05020 0.16618 0.29679 1.15906 0.83119 0.81821 0.75653 0.96765 1.00455 1.16547 0.09163 0.19162 0.45257 1.15975 0.83029 0.88671 0.74746 1.07436 0.96765 0.88872 0.14820 0.03897 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38 39 40 41 42 Cl O N N N N N C 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 H H -0.063356 -0.441742 -0.257467 -0.075291 -0.438491 -0.044627 -0.089975 0.444350 0.123328 -0.145854 0.465169 -0.365066 -0.351601 -0.554084 -0.239661 -0.407363 -0.430496 0.181865 -0.318266 0.479603 -0.366750 -0.448256 -0.319069 -0.184487 -0.206088 -0.119752 0.234866 0.304310 0.229521 0.206958 0.269476 0.238886 0.264622 0.341582 0.225550 0.195117 0.249050 0.232185 0.322778 0.254864 0.253618 0.350043 0.00000 -1.54210620e+00 1.36844909e+00 -4.14249602e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9196 3.4783 -1.0529 5.3451 -177.0412 -147.7418 -166.7885 -7.7545 13.1042 2.3063 -13.1840 16.1153 -2.9313 -7.7545 13.1042 2.3063 -428.0113 18.5054 -13.6201 -25.6627 158.0186 -122.2243 -31.2846 11.9004 -9.9313 -5.8840 -27434.9530 -1301.0673 -459.6058 -292.4002 899.9615 0.6540 24.6317 -47.0082 16.4527 -4190.7483 -4672.8274 -327.4603 238.1411 31.3956 -31.9324 0 -1541.177365 5.214E-9 3.074E-5 -9.8020017,11.9813593,-2.1793576,-5.76531,9.7426408,1.7146431 C01 [X(C19H16Cl1N5O1)] -1.5421062 1.3684491 -0.4142496 @ 0.000021950 -0.000004071 0.000000070 0.000067812 -0.000045454 0.000005374 -0.000051751 0.000035470 0.000067360 0.000051740 0.000051480 -0.000016983 0.000035752 -0.000008747 -0.000009962 -0.000005380 -0.000010363 0.000022533 0.000018750 -0.000014299 0.000019036 -0.000006447 -0.000014363 0.000009212 0.000021597 -0.000017622 -0.000078621 -0.000005329 -0.000032223 0.000044642 0.000033987 -0.000006307 0.000047678 -0.000001818 0.000002304 0.000002699 -0.000032308 0.000016865 -0.000008918 -0.000018416 -0.000030037 -0.000031817 -0.000052172 -0.000030462 -0.000048618 -0.000000892 -0.000008440 -0.000002305 0.000008390 0.000001988 -0.000027049 -0.000005112 -0.000008608 0.000042036 -0.000021198 0.000109696 -0.000039330 -0.000013407 0.000010567 -0.000000701 0.000020134 0.000035337 -0.000086120 -0.000014786 -0.000015886 -0.000006066 0.000023448 0.000025950 0.000002381 0.000082900 -0.000015506 -0.000000299 0.000044436 -0.000034263 0.000001283 -0.000144408 0.000045010 -0.000001749 -0.000010655 -0.000009395 0.000003111 0.000003433 -0.000003021 0.000000000 -0.000007561 0.000012224 0.000018825 0.000015279 -0.000008126 -0.000018527 0.000022269 0.000003995 -0.000007672 0.000007086 -0.000006301 -0.000001710 -0.000004327 0.000021816 0.000019981 -0.000013651 0.000020386 -0.000003517 -0.000010165 -0.000003875 0.000020598 0.000008095 -0.000027610 -0.000003019 0.000000270 -0.000019326 0.000043140 0.000000222 -0.000010542 -0.000006295 -0.000015896 -0.000012885 0.000002517 -0.000012890 -0.000014109 -0.000006561 -0.000008876 0.000014271 0.000005878 -0.000030109 0.000004483 0.000027485 349.68919999999974 AuxInfo=1/0/N:16,17,24,25,22,23,12,13,14,19,21,15,11,26,20,8,10,18,9,1,7,6,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:42ClONN2NN2N2C3C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s6;s4s9;;s8;s8;s11;s3s4;s11s12;s11s13;s5s7s10;s2s14;s5;s6s7;s20;s20;s22;s23;s1s24s25;s12;s13;s14;s14;s15;s16;s17;s5;s19;s19;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000258601 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H16ClN5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.68919999999974 0 1 AuxInfo=1/0/N:16,17,24,25,22,23,12,13,14,19,21,15,11,26,20,8,10,18,9,1,7,6,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:42ClONN2NN2N2C3C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s6;s4s9;;s8;s8;s11;s3s4;s11s12;s11s13;s5s7s10;s2s14;s5;s6s7;s20;s20;s22;s23;s1s24s25;s12;s13;s14;s14;s15;s16;s17;s5;s19;s19;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11034.inp" -scrdir="/scratch/" chk=000258601-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258601 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 35 16 14 14 14 14 14 12 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 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 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 3 0 2 2 2 2 2 0 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 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 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| 0.000134 0.000031 0.026918 0.007642 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.668912e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2122.4263735014 300 700 300 95 95 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 42 42 42 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 0 349.68919999999974 AuxInfo=1/0/N:16,17,24,25,22,23,12,13,14,19,21,15,11,26,20,8,10,18,9,1,7,6,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:42ClONN2NN2N2C3C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s6;s4s9;;s8;s8;s11;s3s4;s11s12;s11s13;s5s7s10;s2s14;s5;s6s7;s20;s20;s22;s23;s1s24s25;s12;s13;s14;s14;s15;s16;s17;s5;s19;s19;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.519790 0.000000 10.648109 6.468718 0.000000 9.016001 8.548599 2.305749 0.000000 6.056841 10.821740 4.654343 3.005723 0.000000 9.548286 7.321749 2.514003 3.644637 4.249052 0.000000 7.088583 9.648362 4.125174 3.762329 2.420107 2.463219 0.000000 12.018407 5.187228 1.438216 3.681452 6.069577 3.172374 5.269376 0.000000 9.495718 7.316010 1.411629 2.334196 3.688821 1.366923 2.739027 2.563287 0.000000 8.408295 8.511458 2.248528 1.404204 2.410354 2.473252 2.406851 3.659317 1.418620 0.000000 14.781956 3.061822 4.290831 6.486621 8.901862 5.466602 7.842554 2.852734 5.287744 6.495972 0.000000 13.056446 5.062945 2.471579 4.321176 7.030372 4.529727 6.516270 1.417629 3.791468 4.664649 2.465239 0.000000 12.457494 4.418970 2.475815 4.756160 6.731568 3.064163 5.456626 1.415784 3.058859 4.395414 2.471207 2.451326 0.000000 16.268432 2.515422 5.807932 7.989625 10.414427 6.867208 9.284308 4.370279 6.783208 8.010549 1.518794 3.859033 3.861146 0.000000 10.315108 7.372822 1.412353 1.343116 4.267762 3.594488 4.515792 2.541865 2.250235 2.165027 5.242837 3.012171 3.782702 6.726582 0.000000 14.386339 4.106342 3.759254 5.719766 8.385063 5.499081 7.684615 2.445913 4.988180 5.994330 1.419300 1.408507 2.822982 2.560178 4.406485 0.000000 13.849551 3.290684 3.760779 6.053113 8.138269 4.378473 6.815124 2.441628 4.459598 5.788535 1.419920 2.815197 1.410589 2.557135 4.961403 2.431557 0.000000 7.078565 9.636910 3.592261 2.575841 1.379068 2.870654 1.372788 4.940375 2.433803 1.427638 7.717274 6.032559 5.464317 9.216258 3.573532 7.327300 6.870220 0.000000 16.937093 1.465788 6.499057 8.578544 11.070171 7.666158 10.033958 5.118443 7.519039 8.685782 2.548496 4.622141 4.611185 1.554620 7.306176 3.399537 3.385283 9.913595 0.000000 4.640808 12.103782 6.034272 4.409892 1.417990 5.309777 3.060294 7.431469 4.972608 3.786201 10.241363 8.429310 8.003777 11.746816 5.684852 9.773116 9.411582 2.544847 12.410241 0.000000 8.373678 8.574208 3.641562 4.086504 3.643419 1.364447 1.370385 4.499308 2.265999 2.700639 6.821839 5.833569 4.409506 8.202975 4.442974 6.851481 5.695771 2.353060 8.992081 4.424615 0.000000 4.106598 13.168840 7.012173 5.084630 2.422621 6.611341 4.460168 8.443495 6.110473 4.797377 11.289795 9.317487 9.148217 12.805670 6.422485 10.700262 10.555009 3.760796 13.427701 1.422785 5.813210 0.000000 4.116940 12.490118 6.694473 5.435314 2.501283 5.431378 2.973257 8.006279 5.450761 4.522735 10.713593 9.131648 8.363739 12.185548 6.608205 10.408715 9.746951 3.109859 12.889426 1.421548 4.282507 2.456633 0.000000 2.796895 14.467988 8.368811 6.489081 3.726533 7.768776 5.461124 9.791970 7.396877 6.133754 12.628156 10.700097 10.434438 14.140895 7.824442 12.076081 11.843814 4.989152 14.770090 2.460898 6.831298 1.408521 2.841855 0.000000 2.799446 13.853277 8.103090 6.764944 3.772273 6.791106 4.328333 9.416752 6.860051 5.918649 12.115710 10.538099 9.753356 13.582089 7.975926 11.818304 11.129502 4.514558 14.282771 2.449924 5.584169 2.821860 1.410724 2.455590 0.000000 1.825231 14.767151 8.830293 7.198916 4.231834 7.827678 5.388676 10.208809 7.700445 6.587427 12.988043 11.235310 10.687378 14.481477 8.492549 12.569671 12.086462 5.273579 15.148899 2.815579 6.716603 2.425732 2.437865 1.408662 1.407333 0.000000 12.913948 5.983800 2.710949 4.016472 6.882771 5.037551 6.731343 2.189462 4.074416 4.648587 3.448690 1.094832 3.448005 4.726482 2.728108 2.167117 3.909237 6.051615 5.434694 8.291256 6.245024 9.044854 9.129810 10.442722 10.515696 11.093899 0.000000 11.799096 5.003827 2.697697 4.790628 6.309972 2.348393 4.754309 2.173799 2.750203 4.135270 3.461917 3.438706 1.092628 4.739081 4.072839 3.915200 2.183133 4.981653 5.426261 7.485780 3.601309 8.713118 7.695298 9.934882 9.054650 10.068661 4.348899 0.000000 16.494370 2.735793 6.296700 8.559221 10.783102 6.972663 9.431277 4.879395 7.100322 8.413195 2.166886 4.602412 4.104990 1.105466 7.359970 3.419860 2.711556 9.520251 2.168098 12.064950 8.254058 13.199087 12.383235 14.496773 13.758384 14.737270 5.541882 4.810396 0.000000 16.837789 3.441773 6.304066 8.397093 10.929925 7.541875 9.919122 4.888669 7.362665 8.526938 2.171775 4.108879 4.615523 1.107221 7.103371 2.718657 3.424828 9.776258 2.171534 12.283269 8.884787 13.293575 12.781911 14.645852 14.183338 15.040470 4.797368 5.564881 1.785197 0.000000 11.146749 7.263992 2.191544 2.151790 5.157316 4.596489 5.594799 2.848161 3.288091 3.220571 5.174617 2.809376 4.199914 6.575013 1.086336 4.132434 5.172876 4.601468 7.056816 6.558465 5.514362 7.154140 7.572502 8.562522 8.913646 9.335748 2.231875 4.705135 7.339483 6.844494 0.000000 15.202448 4.502969 4.634901 6.390554 9.174321 6.524079 8.637209 3.434726 5.927449 6.825143 2.179583 2.165659 3.919365 2.769104 5.062625 1.096523 3.429351 8.192655 3.493711 10.576141 7.862857 11.426484 11.285821 12.816482 12.691131 13.381740 2.479860 5.011402 3.748495 2.515319 4.593408 0.000000 14.287404 3.090184 4.639234 6.920095 8.771340 4.776028 7.219241 3.430472 5.122320 6.502794 2.177194 3.910847 2.166489 2.759935 5.911425 3.427083 1.096111 7.454474 3.471167 9.976273 5.995607 11.185749 10.178543 12.426509 11.528125 12.564527 5.004465 2.504164 2.502095 3.745406 6.198618 4.339124 0.000000 6.533363 10.821834 4.572551 2.545508 1.025924 4.722339 3.284051 6.010531 3.886456 2.476716 8.862671 6.811083 6.852301 10.379211 3.885364 8.203051 8.237681 2.014368 10.988938 2.083946 4.366751 2.539592 3.388361 3.945742 4.533850 4.739428 6.522648 6.578539 10.845768 10.834993 4.628526 8.907388 8.967358 0.000000 18.010418 2.044087 7.577841 9.668430 12.157726 8.678358 11.072730 6.181787 8.583623 9.769764 3.495919 5.640294 5.631585 2.190229 8.388608 4.347420 4.336144 10.988220 1.102434 13.493814 9.995390 14.521772 13.950249 15.862060 15.340982 16.226138 6.415726 6.411944 2.488884 2.487893 8.115880 4.285321 4.265772 12.083821 0.000000 16.873134 2.133837 6.362748 8.275748 10.925075 7.850754 10.123923 5.051805 7.511672 8.556730 2.806073 4.359280 4.829500 2.195364 6.974769 3.196057 3.810445 9.854571 1.111315 12.296611 9.191202 13.225327 12.888956 14.592605 14.288661 15.068824 5.011430 5.731306 3.091558 2.516708 6.577881 3.089264 4.154396 10.744014 1.798447 0.000000 8.573723 8.866203 4.568736 5.179602 4.504777 2.089635 2.089233 5.234345 3.259281 3.794075 7.269975 6.590497 4.889447 8.555983 5.484994 7.478257 6.042460 3.320189 9.366981 5.060641 1.093762 6.481152 4.622619 7.354557 5.781313 7.038900 7.103001 3.958057 8.468976 9.281561 6.542704 8.518308 6.156818 5.320876 10.318564 9.680697 0.000000 4.963356 13.065408 6.866874 4.740865 2.636583 6.867549 4.969985 8.303525 6.159705 4.765347 11.153344 9.045148 9.147063 12.668614 6.077280 10.447409 10.536132 4.008734 13.250345 2.189638 6.259725 1.097146 3.453163 2.166465 3.918990 3.418302 8.662371 8.830574 13.146687 13.103150 6.676466 11.097447 11.249523 2.301412 14.348043 12.961813 7.051348 0.000000 4.983733 11.811604 6.262907 5.369289 2.744836 4.671499 2.238570 7.480702 4.924417 4.244222 10.081095 8.686906 7.686785 11.519447 6.403591 9.896304 9.037248 2.832600 12.252191 2.172874 3.417076 3.440996 1.091129 3.932891 2.184303 3.434323 8.802969 6.940657 11.641538 12.153055 7.433141 10.824051 9.389193 3.753854 13.291167 12.332064 3.611673 4.349570 0.000000 2.929169 15.305589 9.171683 7.163349 4.599782 8.750765 6.498160 10.606640 8.288263 6.970310 13.456468 11.439656 11.324259 14.973138 8.506424 12.832498 12.731476 5.923468 15.575740 3.453660 7.867670 2.178021 3.935448 1.093605 3.445762 2.179409 11.106181 10.875005 15.376351 15.446804 9.157471 13.523526 13.355187 4.635360 16.672631 15.342720 8.426417 2.498290 5.026495 0.000000 2.928060 14.268211 8.743625 7.605522 4.668528 7.172652 4.758038 9.991824 7.430713 6.637128 12.599800 11.174932 10.198001 14.032520 8.756053 12.405171 11.539323 5.210160 14.754196 3.442108 5.877707 3.915695 2.173980 3.443928 1.093859 2.174882 11.231850 9.421728 14.129516 14.667867 9.736514 13.317342 11.848387 5.508700 15.790860 14.832478 5.871810 5.012810 2.520120 4.345480 0.000000 15.560434 0.992046 5.600689 7.644943 9.875136 6.459555 8.737993 4.390673 6.419205 7.589458 2.719004 4.422281 3.627639 2.709746 6.507621 3.683994 2.693500 8.703565 2.018110 11.150836 7.702450 12.209378 11.548730 13.503854 12.909662 13.808690 5.365511 4.179820 3.039556 3.718279 6.453914 4.261939 2.634268 9.879144 2.878140 2.414609 8.038880 12.111714 10.889030 14.339285 13.340194 0.000000 C19H16ClN5O 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 0 349.68919999999974 AuxInfo=1/0/N:16,17,24,25,22,23,12,13,14,19,21,15,11,26,20,8,10,18,9,1,7,6,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:42ClONN2NN2N2C3C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s6;s4s9;;s8;s8;s11;s3s4;s11s12;s11s13;s5s7s10;s2s14;s5;s6s7;s20;s20;s22;s23;s1s24s25;s12;s13;s14;s14;s15;s16;s17;s5;s19;s19;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8811549 0.0508472 0.0490548 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= 18528 NPrTT= 94988 LenC2= 13585 LenP2D= 42360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.37D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 261 265 266 267 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1540.83626672250 -1540.83779907513 -0.001532352631 -1541.09285045833 -0.255051383204 -1541.10102036277 -0.008169904435 -1541.17043676576 -0.069416402994 -1541.17632216046 -0.005885394698 -1541.17729674109 -0.000974580632 -1541.17739296701 -0.000096225919 -1541.17741103367 -0.000018066663 -1541.17734347336 0.000067560310 -1541.17734940921 -0.000005935849 -1541.17734583126 0.000003577954 -1541.17735054194 -0.000004710681 -1541.17735064822 -0.000000106283 -1541.17735064963 -0.000000001404 -1541.17735064976 -0.000000000134 -1541.17735064981 -0.000000000050 -1541.17735065 17 1.534757431629e+03 -7.853586212087e+03 2.655225056308e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292726 IEndB= 292726 NGot= 939524096 MDV= 939338311 LenX= 939338311 LenY= 939247870 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523372 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= 620000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 1.22D+03 2.00D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 2.69D+02 3.23D+00. 126 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 1.21D+00 1.34D-01. 126 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 1.29D-03 5.30D-03. 104 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 2.03D-07 4.17D-05. 23 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 2.62D-11 3.77D-07. 2 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 5.25D-15 8.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.00D-14 Solved reduced A of dimension 633 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 537.908 -5.013 234.513 14.094 7.877 114.446 842.194 -0.134 536.183 35.906 24.029 182.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5085S 2018-02-22T00:52:16.000+01:00 -100.70047 -18.76206 -14.09402 -14.05905 -14.02552 -14.01921 -14.01346 -10.00935 -9.99424 -9.98921 -9.97798 -9.97665 -9.96861 -9.96549 -9.95511 -9.95325 -9.93467 -9.93398 -9.92869 -9.92590 -9.92547 -9.92467 -9.92403 -9.92186 -9.91453 -9.91248 -9.17949 -7.00522 -6.99151 -6.99123 -0.97690 -0.92964 -0.92549 -0.89395 -0.85855 -0.82333 -0.80665 -0.79619 -0.76170 -0.73184 -0.72238 -0.70044 -0.69484 -0.68214 -0.66889 -0.62647 -0.61544 -0.60586 -0.58342 -0.57507 -0.56002 -0.55634 -0.53807 -0.52717 -0.51086 -0.49047 -0.47752 -0.46040 -0.45603 -0.44681 -0.44493 -0.43409 -0.42924 -0.42422 -0.41760 -0.40728 -0.40389 -0.39819 -0.39629 -0.39542 -0.39146 -0.38971 -0.37597 -0.36271 -0.34901 -0.34397 -0.34209 -0.33846 -0.32533 -0.32448 -0.32048 -0.30585 -0.28379 -0.27877 -0.27607 -0.26711 -0.26571 -0.24968 -0.24863 -0.24178 -0.24096 -0.22932 -0.21815 -0.21648 -0.19395 -0.08871 -0.07337 -0.06301 -0.05338 -0.04536 -0.03086 -0.01301 -0.01272 0.04438 0.05260 0.06629 0.07219 0.08055 0.08445 0.09021 0.09347 0.09705 0.10428 0.11202 0.11431 0.12388 0.12584 0.13086 0.13355 0.14060 0.14448 0.14641 0.14891 0.15348 0.15866 0.16516 0.17323 0.18007 0.18475 0.18968 0.19888 0.19919 0.20898 0.21180 0.21843 0.22250 0.23264 0.24432 0.24695 0.25700 0.25969 0.26370 0.26663 0.27189 0.27427 0.27816 0.28182 0.28540 0.29418 0.29553 0.30067 0.30532 0.30894 0.31540 0.31553 0.32062 0.32676 0.32966 0.33389 0.34173 0.34456 0.34573 0.34913 0.35807 0.36148 0.36545 0.36698 0.37115 0.37457 0.37927 0.38696 0.39187 0.39555 0.39846 0.39981 0.40479 0.41103 0.41606 0.42263 0.42880 0.42960 0.43633 0.45053 0.45158 0.45770 0.46276 0.46480 0.48117 0.49584 0.49993 0.51077 0.51672 0.52806 0.53665 0.54252 0.54867 0.56623 0.57126 0.58786 0.59520 0.60240 0.61028 0.61175 0.61496 0.62025 0.62770 0.64155 0.64501 0.65748 0.66254 0.68155 0.68208 0.69157 0.70080 0.71351 0.73554 0.74772 0.76155 0.77193 0.77870 0.78113 0.80115 0.80629 0.82361 0.85460 0.85676 0.86116 0.87761 0.88494 0.90478 0.91328 0.91624 0.92770 0.94152 0.94762 0.96152 0.97464 0.97690 0.99186 1.00207 1.00819 1.02878 1.03063 1.03323 1.05896 1.07066 1.09379 1.09836 1.11587 1.12957 1.13652 1.14015 1.17896 1.18603 1.20268 1.21047 1.23529 1.24940 1.28544 1.32243 1.33471 1.35554 1.37241 1.41232 1.44293 1.45967 1.48229 1.50364 1.54926 1.63472 5.87729 5.90896 5.91231 8.80974 22.26427 22.29806 22.36975 22.45591 22.48239 22.49675 22.52243 22.54587 22.55566 22.56037 22.58559 22.61422 22.61668 22.64906 22.68297 22.70132 22.71704 22.76292 22.76660 31.46698 31.48469 31.51096 31.54096 31.54850 41.47594 217.71136 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 42 Cl O N N N N N C 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 H H -0.063344 -0.441742 -0.257487 -0.075297 -0.438514 -0.044574 -0.089979 0.444362 0.123253 -0.145829 0.465239 -0.365092 -0.351568 -0.554044 -0.239610 -0.407375 -0.430556 0.181896 -0.318283 0.479656 -0.366788 -0.448239 -0.319100 -0.184479 -0.206087 -0.119783 0.234861 0.304300 0.229504 0.206947 0.269454 0.238885 0.264630 0.341587 0.225550 0.195120 0.249057 0.232184 0.322766 0.254861 0.253615 0.350044 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O N N N N N C C C C C C C C C C C C C C C C C C C -0.063344 -0.091698 -0.257487 -0.075297 -0.096928 -0.044574 -0.089979 0.444362 0.123253 -0.145829 0.465239 -0.130230 -0.047268 -0.117592 0.029844 -0.168490 -0.165927 0.181896 0.102386 0.479656 -0.117731 -0.216055 0.003667 0.070382 0.047529 -0.119783 0.00000 -1.54888883e+00 1.37405858e+00 -3.67661730e-01 5.37908188e+02 -5.01324833e+00 2.34512699e+02 1.40938147e+01 7.87722903e+00 1.14445555e+02 -7.4923 -1.4631 -0.0003 0.0011 0.0016 4.7293 14.6710 18.3755 38.2665 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6236 18.2737 38.2604 42.2175 50.4272 55.6091 70.3602 91.6408 121.3699 134.6939 147.9876 175.1892 202.7021 219.4034 246.9798 271.9043 289.3165 309.6220 324.6584 336.9781 356.0281 376.0547 386.3178 410.9690 413.3260 419.0062 461.4093 505.8225 517.2104 528.4659 561.2092 583.8682 609.0761 625.8713 634.1157 636.5007 650.8824 662.4651 678.7443 705.1849 716.5672 731.8444 765.7810 775.9669 788.9789 809.4300 815.4293 817.0794 827.4540 840.5074 846.4694 858.8714 864.8467 926.4039 927.7359 939.6895 941.4334 953.8095 978.5781 988.7711 993.7469 1008.5032 1012.5860 1026.1323 1048.6111 1073.2203 1106.5134 1116.9042 1124.6114 1153.4622 1162.3041 1184.1962 1185.6807 1201.4255 1218.3662 1237.8074 1246.2583 1269.5750 1296.3561 1303.7957 1309.6717 1311.8064 1325.1694 1329.3952 1356.3675 1364.0225 1374.1388 1379.1653 1389.7872 1402.9783 1421.5667 1435.6674 1451.7837 1456.8432 1466.4975 1478.7726 1506.7933 1513.8503 1537.5337 1582.3137 1585.3620 1607.2710 1616.0535 1624.0434 2955.3160 2995.0774 3058.8673 3080.4025 3123.3988 3126.8135 3136.2902 3155.5435 3163.8555 3166.3859 3171.7150 3177.3051 3187.4854 3248.2451 3492.5720 3539.1483 7.6226 5.8277 6.3113 5.7369 5.2862 4.3975 7.4984 4.4412 7.2775 3.4092 8.4165 5.3055 6.4660 7.1075 5.6361 5.1128 6.1576 5.1301 4.7990 5.4534 1.4023 3.6080 2.7363 2.6827 3.0376 5.9922 3.5425 2.7879 7.7022 3.6564 3.7445 3.1964 6.0805 7.1218 5.6544 5.7962 3.8401 6.6066 6.8788 3.3877 1.4426 3.6326 6.3796 5.0446 3.5322 5.9330 2.0020 1.4000 1.5422 1.6471 1.3945 1.7532 7.6066 1.4397 1.9110 1.3613 7.6897 1.3825 1.3696 1.3087 4.3705 3.5806 3.1678 1.7975 4.0652 2.5219 1.9245 1.6641 2.4487 1.3645 2.1778 1.1143 1.2357 1.1503 2.2468 2.5602 2.3494 3.0572 1.3667 4.5864 2.2703 2.3020 1.3322 1.3075 4.0819 2.9230 1.3616 3.5553 2.4645 4.1976 2.8808 3.8925 2.8648 1.1117 1.0882 2.2391 3.9691 3.1053 6.1661 8.7306 7.2214 5.9587 3.3984 5.5728 1.0686 1.0607 1.1008 1.0968 1.0902 1.0886 1.0906 1.0957 1.0908 1.0921 1.0952 1.0954 1.0962 1.0979 1.0759 1.0658 0.0010 0.0011 0.0054 0.0060 0.0079 0.0080 0.0219 0.0220 0.0632 0.0364 0.1086 0.0959 0.1565 0.2016 0.2026 0.2227 0.3037 0.2898 0.2980 0.3649 0.1047 0.3006 0.2406 0.2670 0.3057 0.6198 0.4444 0.4203 1.2139 0.6016 0.6949 0.6420 1.3290 1.6437 1.3396 1.3835 0.9585 1.7083 1.8671 0.9926 0.4364 1.1463 2.2042 1.7896 1.2955 2.2903 0.7843 0.5507 0.6221 0.6856 0.5887 0.7620 3.3521 0.7280 0.9691 0.7082 4.0155 0.7410 0.7727 0.7539 2.5429 2.1457 1.9137 1.1152 2.6337 1.7114 1.3883 1.2231 1.8247 1.0696 1.7334 0.9206 1.0235 0.9783 1.9650 2.3111 2.1499 2.9033 1.3532 4.5934 2.2943 2.3339 1.3784 1.3614 4.4246 3.2042 1.5149 3.9843 2.8046 4.8680 3.4300 4.7270 3.5576 1.3901 1.3788 2.8848 5.3094 4.1930 8.5884 12.8789 10.6936 9.0694 5.2291 8.6600 5.4986 5.6063 6.0686 6.1316 6.2665 6.2706 6.3203 6.4281 6.4334 6.4513 6.4914 6.5152 6.5622 6.8253 7.7324 7.8655 0.0923 0.4922 0.0441 0.2004 0.2374 3.4344 1.2839 0.2290 1.8918 4.7045 0.6883 0.6790 0.1245 0.8559 2.0007 1.3439 0.3606 3.3708 6.3108 0.1790 137.3244 40.6407 20.6168 18.0673 0.2250 41.7172 3.8768 33.1531 9.1469 8.3640 10.2800 14.1488 28.7078 0.9830 6.5493 1.1201 10.7770 3.6125 4.3718 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