Gaussian 09 GINC-KIMIK2021 CBGUSER 000208769 EM64L-G09RevD.01 9-Nov-2017 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 243.62689999999986 0 1 AuxInfo=1/0/N:17,18,10,5,4,7,16,13,9,6,12,14,11,15,8,1,3,2/CRV:1.3,3.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3s7;s2;s9;s3;s11;s11;;s1s12s14;s13s14;s10;s14;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s13;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1526.inp" -scrdir="/scratch/" chk=000208769.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 000208769 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 14 16 17 17 18 18 18 15 6 8 9 8 11 5 6 19 20 7 21 22 23 24 8 25 26 10 27 28 17 29 12 13 15 30 16 31 15 16 18 32 33 34 35 36 37 1.7315 1.4979 1.4206 1.4988 1.3116 1.4161 1.5305 1.5334 1.1088 1.1061 1.5305 1.1069 1.1079 1.1142 1.113 1.5175 1.1125 1.1105 1.5039 1.112 1.123 1.3309 1.0931 1.4092 1.4128 1.3925 1.0877 1.3918 1.0894 1.4017 1.4062 1.4901 1.09 1.0806 1.0802 1.0967 1.101 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 5 5 5 6 6 19 4 4 4 7 7 21 2 2 2 4 4 23 5 5 5 8 8 25 2 2 3 2 2 2 10 10 27 9 9 17 3 3 12 11 11 15 11 11 16 15 15 16 1 1 12 13 13 14 10 10 33 14 14 14 35 35 36 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 8 9 9 11 6 19 20 19 20 20 7 21 22 21 22 22 4 23 24 23 24 24 8 25 26 25 26 26 3 7 7 10 27 28 27 28 28 17 29 29 12 13 13 15 30 30 16 31 31 16 18 18 12 14 14 14 32 32 33 34 34 35 36 37 36 37 37 116.607 112.6374 117.2937 125.1468 110.309 109.9935 110.7288 109.8866 109.704 106.136 109.9479 110.4911 110.3653 109.9446 110.0565 105.9679 111.1539 107.6212 110.9171 109.8368 110.3089 106.8706 112.7494 110.0515 109.9264 108.0336 110.2573 105.5571 118.3636 115.8031 125.6747 109.7267 111.5656 109.0881 112.4817 108.2954 105.5058 122.9935 114.7874 122.1914 122.4122 117.6627 119.7189 118.5366 120.7439 120.6992 120.1406 119.3 120.5555 117.5714 120.7036 121.7247 118.2699 118.817 122.9128 121.1189 119.5281 119.3529 123.08 124.1096 112.8081 112.843 111.2115 111.0722 107.396 107.3064 106.7107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 6 6 9 9 6 6 6 8 8 8 11 11 8 8 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 25 25 26 26 2 2 27 27 28 28 9 9 29 29 3 3 13 13 3 3 12 12 11 11 30 30 11 11 31 31 16 16 18 18 15 15 18 18 15 15 15 16 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 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 14 14 14 14 14 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 8 8 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 17 17 17 17 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 18 4 23 24 4 23 24 3 7 3 7 10 27 28 10 27 28 2 7 12 13 7 21 22 7 21 22 7 21 22 2 23 24 2 23 24 2 23 24 8 25 26 8 25 26 8 25 26 2 3 2 3 2 3 17 29 17 29 17 29 33 34 33 34 15 30 15 30 16 31 16 31 1 14 1 14 14 32 14 32 1 12 1 12 13 32 13 32 35 36 37 35 36 37 -48.8016 -169.1117 74.3126 171.3298 51.0197 -65.556 -140.5587 43.7563 -2.5806 -178.2656 -67.3825 57.9646 174.1293 153.0447 -81.6081 34.5566 -167.3867 7.8301 55.6484 -129.5899 -57.4028 -178.9384 64.1906 63.9713 -57.5643 -174.4353 -179.0341 59.4303 -57.4408 55.209 174.1993 -68.2537 -66.2286 52.7617 170.3087 177.4458 -63.5639 53.9832 51.4989 -69.1915 174.9596 173.3604 52.67 -63.179 -70.2786 169.031 53.182 -44.8954 139.7794 76.9422 -98.3829 -168.1723 16.5026 145.5938 -36.2843 20.7743 -161.1039 -95.4289 82.693 177.5888 -1.8259 -0.3963 -179.811 174.6824 -3.6905 0.0249 -178.348 -175.0036 4.28 -0.0952 179.1883 179.9667 0.1955 -1.6597 178.5691 -0.0492 179.8513 -179.3236 0.5769 179.8969 -0.3331 0.0924 179.8624 0.255 -179.6456 -179.9426 0.1567 -179.9109 -59.1483 59.5424 0.2929 121.0555 -120.2538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 222 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= 11325 NPrTT= 56379 LenC2= 9898 LenP2D= 31497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.48D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00283 0.00491 0.00633 0.00729 0.00820 0.00894 0.00922 0.01556 0.01693 0.01865 0.01983 0.02047 0.02057 0.02089 0.02101 0.02127 0.02132 0.02348 0.02625 0.02975 0.03036 0.03192 0.03743 0.04212 0.04469 0.04942 0.05250 0.05303 0.05717 0.06009 0.06193 0.07216 0.07272 0.07277 0.07738 0.07807 0.09429 0.09510 0.09664 0.09922 0.11615 0.12146 0.13618 0.15179 0.15759 0.15952 0.16000 0.16002 0.16010 0.16031 0.16062 0.16100 0.18212 0.18333 0.18436 0.22012 0.22514 0.23006 0.23500 0.23855 0.24238 0.24706 0.24989 0.25138 0.26748 0.27724 0.28289 0.28369 0.29605 0.30458 0.31520 0.31919 0.32231 0.32327 0.32361 0.32428 0.32556 0.32662 0.32761 0.32844 0.32942 0.33044 0.33166 0.33514 0.33564 0.33950 0.34148 0.34536 0.34826 0.34897 0.35143 0.35957 0.36947 0.37960 0.40962 0.41549 0.43860 0.45160 0.45687 0.47352 0.49155 0.49837 0.60901 0.69817 RFO step: Lambda=-4.03961771D-08. 1 2 0.00088759 0.00000045 0.00000025 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 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 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 3.48021 2.80037 2.63168 2.80701 2.49899 2.65764 2.91085 2.90391 2.09273 2.08923 2.91503 2.08904 2.09400 2.09076 2.10478 2.89795 2.09415 2.08646 2.86388 2.09540 2.08907 2.56406 2.07874 2.69881 2.69332 2.65341 2.06689 2.66019 2.06807 2.67268 2.68780 2.86218 2.07239 2.07036 2.07476 2.08480 2.08970 2.08988 2.17416 2.00484 2.08638 2.18804 1.91185 1.91179 1.94599 1.92088 1.89823 1.87480 1.90198 1.93966 1.91519 1.91376 1.92400 1.86924 1.97927 1.87785 1.89945 1.92872 1.90704 1.86798 1.98855 1.89431 1.94715 1.88935 1.88490 1.85410 2.06374 2.05043 2.16901 1.95102 1.90848 1.85043 1.92244 1.93178 1.89774 2.17777 2.01044 2.09492 2.15164 2.07421 2.05373 2.08782 2.10046 2.09426 2.10913 2.06530 2.10874 2.01216 2.14691 2.12406 2.04475 2.07324 2.16519 2.13810 2.08239 2.06266 2.12421 2.12072 2.03810 1.93122 1.94583 1.94524 1.88958 1.88921 1.85996 -0.41651 -2.55501 1.70989 2.92858 0.79007 -1.22821 -2.90865 0.22835 0.02061 -3.12558 -1.32939 0.80410 2.84723 2.00466 -2.14503 -0.10191 -3.00376 0.14277 0.90709 -2.32786 -1.07720 3.09515 1.03103 1.03124 -1.07959 3.13947 3.10399 0.99316 -1.07096 0.82941 2.93948 -1.29274 -1.27352 0.83655 2.88752 2.96024 -1.21288 0.83809 0.90032 -1.20593 3.04024 3.02694 0.92068 -1.11633 -1.20250 2.97443 0.93742 -0.47213 2.66457 1.63690 -1.50959 -2.64578 0.49092 2.12633 -1.02682 0.00085 3.13088 -2.09835 1.03168 3.11274 -0.00931 -0.01676 -3.13882 3.06437 -0.03879 0.01511 -3.08805 -3.07767 0.05985 -0.02419 3.11333 -3.13535 0.00207 -0.03205 3.10537 0.01664 -3.13238 -3.12078 0.01339 3.12730 -0.01006 -0.00235 -3.13971 0.00067 -3.13358 3.13049 -0.00376 -3.14091 -1.03687 1.03911 0.01338 2.11741 -2.08979 0.00003 0.00000 0.00004 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00003 0.00000 0.00004 0.00032 0.00029 0.00030 0.00031 0.00028 0.00030 0.00032 0.00029 0.00030 -0.00033 -0.00032 -0.00027 -0.00031 -0.00030 -0.00025 -0.00032 -0.00031 -0.00027 0.00029 0.00023 0.00035 0.00029 0.00026 0.00020 0.00047 0.00043 0.00033 0.00028 0.00038 0.00033 -0.00003 -0.00020 0.00002 -0.00015 -0.00008 -0.00006 0.00010 0.00013 0.00006 0.00007 -0.00012 -0.00010 0.00000 -0.00002 -0.00003 -0.00004 0.00005 0.00004 0.00004 0.00002 -0.00006 -0.00005 -0.00002 0.00000 0.00003 0.00005 -0.00001 0.00000 0.00003 0.00004 0.00003 0.00008 0.00009 0.00008 0.00016 -0.00004 0.00006 0.00000 -0.00001 0.00007 -0.00006 -0.00006 0.00001 0.00001 -0.00009 0.00001 0.00001 0.00003 0.00001 -0.00006 -0.00001 0.00005 -0.00007 0.00000 0.00001 -0.00003 -0.00004 0.00002 -0.00007 -0.00004 -0.00004 0.00003 -0.00001 -0.00002 -0.00001 -0.00011 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00005 0.00001 0.00009 0.00004 -0.00001 0.00004 0.00001 0.00001 0.00000 -0.00005 0.00008 -0.00003 -0.00001 0.00003 0.00002 -0.00010 -0.00008 -0.00001 0.00012 -0.00005 0.00003 -0.00001 0.00020 0.00016 -0.00006 -0.00006 -0.00007 -0.00019 0.00003 0.00010 -0.00013 0.00006 -0.00012 0.00000 0.00008 -0.00008 0.00006 -0.00011 0.00006 0.00005 -0.00018 0.00010 0.00006 -0.00011 -0.00001 0.00013 0.00000 0.00005 -0.00005 -0.00004 0.00000 0.00004 -0.00006 -0.00005 0.00011 -0.00002 -0.00002 0.00004 0.00015 0.00010 -0.00025 0.00009 0.00006 0.00004 -0.00006 -0.00007 -0.00006 -0.00015 -0.00002 -0.00007 -0.00044 -0.00032 -0.00036 -0.00072 -0.00060 -0.00042 -0.00030 -0.00058 -0.00053 -0.00052 -0.00084 -0.00079 -0.00078 -0.00045 -0.00058 0.00195 0.00171 0.00001 -0.00007 0.00008 0.00004 -0.00004 0.00010 0.00001 -0.00007 0.00008 0.00045 0.00034 0.00032 0.00040 0.00030 0.00028 0.00046 0.00035 0.00033 -0.00074 -0.00090 -0.00073 -0.00070 -0.00087 -0.00069 -0.00079 -0.00095 -0.00078 0.00101 0.00114 0.00130 0.00143 0.00101 0.00114 -0.00019 -0.00008 -0.00014 -0.00002 -0.00022 -0.00010 0.00018 0.00004 0.00006 -0.00009 -0.00017 -0.00020 0.00006 0.00003 0.00023 0.00024 -0.00001 0.00001 -0.00008 -0.00007 -0.00005 -0.00004 -0.00004 -0.00003 -0.00006 -0.00005 0.00003 0.00002 0.00008 0.00007 0.00004 0.00002 -0.00002 -0.00003 0.00013 0.00014 0.00013 0.00018 0.00020 0.00018 3.48037 2.80033 2.63175 2.80700 2.49898 2.65772 2.91080 2.90385 2.09275 2.08924 2.91494 2.08905 2.09401 2.09079 2.10479 2.89789 2.09414 2.08651 2.86381 2.09540 2.08908 2.56402 2.07870 2.69883 2.69325 2.65337 2.06685 2.66022 2.06806 2.67265 2.68778 2.86207 2.07238 2.07037 2.07476 2.08481 2.08971 2.08989 2.17411 2.00485 2.08647 2.18807 1.91184 1.91183 1.94599 1.92089 1.89823 1.87475 1.90205 1.93964 1.91518 1.91380 1.92402 1.86914 1.97919 1.87783 1.89957 1.92867 1.90708 1.86798 1.98875 1.89446 1.94708 1.88929 1.88483 1.85391 2.06377 2.05053 2.16887 1.95108 1.90836 1.85043 1.92252 1.93170 1.89780 2.17765 2.01050 2.09497 2.15146 2.07431 2.05379 2.08771 2.10045 2.09439 2.10913 2.06535 2.10870 2.01212 2.14691 2.12410 2.04470 2.07318 2.16530 2.13808 2.08238 2.06270 2.12437 2.12082 2.03785 1.93131 1.94589 1.94529 1.88952 1.88914 1.85990 -0.41666 -2.55504 1.70982 2.92814 0.78976 -1.22857 -2.90936 0.22776 0.02019 -3.12588 -1.32998 0.80357 2.84671 2.00381 -2.14582 -0.10268 -3.00421 0.14219 0.90904 -2.32615 -1.07719 3.09508 1.03111 1.03128 -1.07963 3.13958 3.10400 0.99309 -1.07089 0.82986 2.93982 -1.29242 -1.27311 0.83685 2.88779 2.96069 -1.21253 0.83841 0.89958 -1.20684 3.03951 3.02624 0.91981 -1.11703 -1.20328 2.97348 0.93664 -0.47112 2.66571 1.63820 -1.50816 -2.64477 0.49206 2.12614 -1.02690 0.00071 3.13086 -2.09857 1.03158 3.11293 -0.00927 -0.01670 -3.13890 3.06420 -0.03899 0.01517 -3.08802 -3.07744 0.06010 -0.02420 3.11334 -3.13543 0.00200 -0.03210 3.10532 0.01660 -3.13241 -3.12084 0.01334 3.12733 -0.01003 -0.00227 -3.13963 0.00070 -3.13356 3.13047 -0.00378 -3.14078 -1.03673 1.03924 0.01356 2.11761 -2.08961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.004421 0.000888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.994836e-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 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 14 16 17 17 18 18 18 15 6 8 9 8 11 5 6 19 20 7 21 22 23 24 8 25 26 10 27 28 17 29 12 13 15 30 16 31 15 16 18 32 33 34 35 36 37 1.8416 1.4819 1.3926 1.4854 1.3224 1.4064 1.5404 1.5367 1.1074 1.1056 1.5426 1.1055 1.1081 1.1064 1.1138 1.5335 1.1082 1.1041 1.5155 1.1088 1.1055 1.3568 1.1 1.4281 1.4252 1.4041 1.0937 1.4077 1.0944 1.4143 1.4223 1.5146 1.0967 1.0956 1.0979 1.1032 1.1058 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 6 6 8 8 5 5 5 6 6 19 4 4 4 7 7 21 2 2 2 4 4 23 5 5 5 8 8 25 2 2 3 2 2 2 10 10 27 9 9 17 3 3 12 11 11 15 11 11 16 15 15 16 1 1 12 13 13 14 10 10 33 14 14 14 35 35 36 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 8 9 9 11 6 19 20 19 20 20 7 21 22 21 22 22 4 23 24 23 24 24 8 25 26 25 26 26 3 7 7 10 27 28 27 28 28 17 29 29 12 13 13 15 30 30 16 31 31 16 18 18 12 14 14 14 32 32 33 34 34 35 36 37 36 37 37 124.5701 114.8686 119.541 125.3654 109.5411 109.5375 111.4967 110.0581 108.7604 107.4182 108.9753 111.1346 109.7324 109.6506 110.237 107.0994 113.4036 107.5926 108.8303 110.5076 109.2655 107.0276 113.9354 108.5358 111.5633 108.2518 107.9969 106.232 118.2434 117.4811 124.2749 111.7852 109.3478 106.0221 110.1475 110.6829 108.7325 124.7769 115.1899 120.03 123.2796 118.8438 117.6701 119.6234 120.3476 119.9923 120.8443 118.3331 120.8221 115.288 123.0087 121.6996 117.1557 118.7878 124.0561 122.5044 119.3124 118.1819 121.7085 121.5082 116.7745 110.6509 111.4879 111.4542 108.2651 108.244 106.5678 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 8 8 9 9 9 6 6 9 9 6 6 6 8 8 8 11 11 8 8 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 25 25 26 26 2 2 27 27 28 28 9 9 29 29 3 3 13 13 3 3 12 12 11 11 30 30 11 11 31 31 16 16 18 18 15 15 18 18 15 15 15 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 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 14 14 14 14 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 8 8 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 17 17 17 17 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 4 23 24 4 23 24 3 7 3 7 10 27 28 10 27 28 2 7 12 13 7 21 22 7 21 22 7 21 22 2 23 24 2 23 24 2 23 24 8 25 26 8 25 26 8 25 26 2 3 2 3 2 3 17 29 17 29 17 29 33 34 33 34 15 30 15 30 16 31 16 31 1 14 1 14 14 32 14 32 1 12 1 12 13 32 13 32 35 36 37 35 36 -23.864 -146.3914 97.9695 167.7953 45.2679 -70.3712 -166.6532 13.0836 1.1806 -179.0826 -76.1686 46.0716 163.134 114.8585 -122.9013 -5.8389 -172.1027 8.1798 51.9724 -133.3767 -61.719 177.339 59.0737 59.0859 -61.8561 179.8786 177.8456 56.9036 -61.3617 47.5215 168.4197 -74.0688 -72.9671 47.9311 165.4426 169.6091 -69.4927 48.0188 51.5847 -69.095 174.1928 173.4308 52.7511 -63.9612 -68.8981 170.4222 53.7099 -27.051 152.6684 93.7874 -86.4932 -151.5918 28.1276 121.8298 -58.8326 0.0488 179.3864 -120.2268 59.1108 178.3471 -0.5332 -0.9606 -179.8409 175.5753 -2.2227 0.8657 -176.9323 -176.3373 3.4294 -1.3858 178.3809 -179.6423 0.1185 -1.8364 177.9244 0.9535 -179.472 -178.8073 0.7671 179.181 -0.5762 -0.1348 -179.892 0.0382 -179.5409 179.3639 -0.2152 -179.9607 -59.4085 59.5365 0.7664 121.3186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.62689999999986 AuxInfo=1/0/N:17,18,10,5,4,7,16,13,9,6,12,14,11,15,8,1,3,2/CRV:1.3,3.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3s7;s2;s9;s3;s11;s11;;s1s12s14;s13s14;s10;s14;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s13;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.901651 0.000000 5.161251 2.347089 0.000000 7.844574 2.500560 4.204010 0.000000 6.819584 2.917286 3.699339 1.530520 0.000000 8.040685 1.497872 3.589137 1.533430 2.514570 0.000000 5.415315 2.489489 2.518839 2.506628 1.530483 2.930931 0.000000 5.675813 1.420605 1.311617 2.913455 2.537977 2.483497 1.517477 0.000000 7.553117 1.498761 2.737316 3.844083 4.362292 2.493604 3.865482 2.493401 0.000000 8.577144 2.455521 4.127766 4.319048 5.224319 3.013532 4.894911 3.721251 1.503898 0.000000 3.995245 3.684856 1.416115 5.209103 4.365813 4.858874 3.017144 2.421617 4.124462 5.477863 0.000000 2.687207 4.377638 2.476009 5.655290 4.749817 5.573995 3.256491 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7.443027 2.810385 3.708589 4.614439 5.345973 3.630959 4.689393 3.525628 2.219431 1.100021 4.806990 5.219125 5.884096 7.383514 6.511822 7.057991 2.131892 8.809318 4.368657 5.463905 6.235080 5.863981 3.270752 4.421058 4.629573 5.537424 3.121368 2.576825 0.000000 2.876037 4.157625 2.762518 5.031178 4.414769 5.203150 2.930731 3.006644 4.938122 5.389188 2.194156 1.093749 3.441946 3.465884 2.168700 3.903866 6.724770 4.743026 4.729523 6.097959 4.752468 5.099399 5.787729 5.995387 2.411583 2.892288 5.923976 4.586031 4.773096 0.000000 5.719600 4.689930 2.637618 6.537023 5.712535 5.967830 4.554715 3.758372 4.744359 5.924230 2.170136 3.429904 1.094377 3.470465 3.878677 2.181286 7.094967 4.745905 6.952346 7.467399 6.461652 5.530392 6.762810 6.060643 5.181026 4.078246 5.154250 3.834411 5.973064 4.345156 0.000000 4.976537 6.871031 4.603157 8.425530 7.373852 8.138580 6.083508 5.703997 7.074355 8.101456 3.450994 3.907555 2.167005 2.167713 3.393509 1.096663 9.338528 2.755001 8.699651 9.383147 7.861330 7.294771 8.966499 8.336220 6.458660 5.317545 7.604832 6.146037 7.926857 5.000456 2.505424 0.000000 9.914922 4.483014 5.914964 5.895954 7.000921 4.711045 6.746323 5.609165 3.544215 2.145686 7.139952 7.681400 8.084527 9.784803 8.978296 9.330096 1.095588 11.215492 5.740406 6.402307 7.909609 7.378281 3.880258 5.208486 6.787289 7.679413 3.765176 4.180566 2.483321 7.243727 7.964216 10.107803 0.000000 10.253170 3.900643 5.544344 5.411440 6.436062 3.981228 6.381863 5.181693 2.812068 2.145584 6.901077 7.725957 7.681613 9.711254 9.062536 9.035520 1.097918 11.195458 5.614334 5.805374 7.442038 6.542218 3.295567 4.094094 6.721135 7.248819 2.477027 3.577107 3.118034 7.461696 7.350621 9.714490 1.868012 0.000000 4.243791 8.562968 6.281389 9.820945 8.687880 9.794162 7.331269 7.269979 8.930977 9.788400 4.912690 4.654692 4.063475 2.165578 3.474518 2.657059 11.087208 1.103229 9.908943 10.798251 8.942315 8.790004 10.607384 10.147482 7.416799 6.491883 9.611723 8.054350 9.403276 5.610050 4.746328 2.383761 11.744852 11.607624 0.000000 3.053816 8.444861 6.330958 9.299234 8.112632 9.539701 6.802156 7.077647 9.068402 9.864576 4.934173 4.245343 4.529082 2.178047 2.908635 3.306179 11.210780 1.105823 9.271998 10.244476 8.168573 8.357488 10.363796 9.997815 6.702003 5.941547 9.835809 8.342135 9.385315 4.993005 5.435879 3.535872 11.831518 11.803983 1.790160 0.000000 3.053050 8.516319 6.302259 9.728429 8.738645 9.767454 7.282712 7.243112 8.898218 9.514523 4.931098 4.244474 4.516864 2.177698 2.908963 3.296907 10.821907 1.105917 9.616260 10.757564 8.951176 9.058658 10.467304 10.302593 7.108625 6.598492 9.733324 8.071980 8.945054 4.980406 5.415115 3.522577 11.342533 11.488295 1.789997 1.772947 0.000000 0.6458043 0.1694425 0.1574920 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= 215 215 215 215 215 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 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= 11325 NPrTT= 56379 LenC2= 9888 LenP2D= 31445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.96D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 216 216 216 216 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1151.12543024221 -1151.20847481482 -0.083044572609 -1151.41057918652 -0.202104371699 -1150.63887703405 0.771702152466 -1151.38887812576 -0.750001091705 -1151.48965081902 -0.100772693265 -1151.49000979457 -0.000358975552 -1151.49018382226 -0.000174027687 -1151.49022011861 -0.000036296356 -1151.49022333352 -0.000003214906 -1151.49014535350 0.000077980017 -1151.49014584219 -0.000000488690 -1151.49014561601 0.000000226189 -1151.49014590901 -0.000000293009 -1151.49014592519 -0.000000016178 -1151.49014592592 -0.000000000725 -1151.49014592604 -0.000000000124 -1151.49014592604 0.000000000002 -1151.49014593 18 1.147155488711e+03 -5.432966741670e+03 1.767669871933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13243395e+00 7.67156729e-01 2.19540197e-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 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022646960 0.000635335 -0.040417674 -0.005278823 0.004220113 0.017238544 -0.002637663 -0.002483658 0.001979628 0.006444774 0.002505155 -0.002147861 0.001316014 0.008769863 -0.002443224 0.007196796 -0.005729940 -0.009997003 -0.011374391 0.004525774 -0.003879827 0.004814026 -0.010518980 -0.003570236 -0.015053070 -0.002657579 -0.006966500 -0.012185534 0.013403960 -0.002220924 0.019261778 -0.001374429 0.003577093 0.003682194 -0.000266730 -0.000286413 0.005289860 -0.001423237 0.004947973 -0.004759508 0.000823534 0.004629220 0.015446946 -0.000208292 0.023071694 -0.002507535 0.001367806 0.003543184 0.019888030 -0.014604096 0.004955211 -0.013054950 0.000371609 0.000359421 -0.001266814 -0.001333787 0.001188688 0.000762191 -0.000178032 0.001699141 -0.000451176 -0.000500203 -0.000253989 0.000651000 -0.001483167 0.000939272 -0.004907793 0.001985541 0.002012842 -0.001830916 -0.000533254 0.001005668 0.002438682 0.001045366 0.001689789 0.002983637 -0.004173266 0.000867493 0.001284281 0.000387528 -0.001434103 0.004486234 0.011641716 -0.001075402 0.000778299 -0.001617694 -0.004241129 0.002160508 -0.000677888 -0.003530102 0.003140566 -0.000751662 0.001578679 -0.002850929 0.000549175 0.002907836 0.006359871 -0.005138203 -0.009078630 -0.003861511 0.002746660 0.012697211 0.001057443 0.000147851 0.004961953 -0.002130362 0.002240920 -0.002253830 -0.002645192 -0.001713810 -0.002053690 0.040417674 0.007683086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1151.50405748874 -1151.50407330188 -0.000015813137 -1151.50407316110 0.000000140776 -1151.50407337901 -0.000000217910 -1151.50407341736 -0.000000038346 -1151.50407342203 -0.000000004678 -1151.50407342228 -0.000000000244 -1151.50407342233 -0.000000000047 -1151.50407342231 0.000000000017 -1151.50407342 9 1.146574749910e+03 -5.415174248642e+03 1.759119407836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.688028 -14.029583 -13.972787 -9.979370 -9.951112 -9.940786 -9.935678 -9.928126 -9.911848 -9.911397 -9.911075 -9.910254 -9.908747 -9.900991 -9.900512 -9.899780 -9.892457 -9.885865 -9.167066 -6.992497 -6.979321 -6.978941 -0.891248 -0.825764 -0.789653 -0.744979 -0.740460 -0.708235 -0.698814 -0.672389 -0.655100 -0.630419 -0.614086 -0.591291 -0.558734 -0.539968 -0.520348 -0.508696 -0.483041 -0.467515 -0.443511 -0.428928 -0.425242 -0.415019 -0.408074 -0.403830 -0.392504 -0.387315 -0.379127 -0.374726 -0.368122 -0.366926 -0.358058 -0.338926 -0.333813 -0.328600 -0.317404 -0.315029 -0.310629 -0.305091 -0.301960 -0.298730 -0.284723 -0.272417 -0.255990 -0.241582 -0.233021 -0.209406 -0.190787 -0.167354 -0.041291 -0.031780 -0.031047 -0.005524 0.005506 0.076856 0.084646 0.095836 0.097527 0.102496 0.107882 0.112607 0.114383 0.118924 0.124112 0.127667 0.135580 0.142686 0.146478 0.152517 0.155201 0.163853 0.166018 0.171417 0.174402 0.179807 0.184174 0.186796 0.189463 0.197854 0.208709 0.211866 0.217531 0.226804 0.234965 0.243835 0.250360 0.255863 0.256485 0.264205 0.271761 0.284429 0.285325 0.293828 0.299318 0.306968 0.310606 0.318042 0.330746 0.332989 0.345007 0.348197 0.355017 0.362365 0.368450 0.370116 0.375661 0.381336 0.387536 0.393242 0.400168 0.406531 0.411338 0.420087 0.427639 0.434318 0.438520 0.452213 0.455531 0.463229 0.469186 0.478853 0.500644 0.506500 0.509230 0.520158 0.538899 0.541097 0.552494 0.562660 0.568017 0.580295 0.615427 0.626373 0.634513 0.651712 0.665845 0.696742 0.707029 0.717923 0.720824 0.742081 0.758540 0.788731 0.809485 0.835351 0.846937 0.857927 0.874905 0.902991 0.914057 0.926615 0.931342 0.949777 0.973073 0.974076 0.985222 1.003651 1.026542 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|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 1.22403 0.97455 1.01032 1.08513 0.93019 1.79933 1.80218 1.78615 0.22761 0.22807 0.22874 0.87905 0.90830 0.71035 0.90227 0.98788 0.66281 1.15918 0.83108 0.81657 0.71951 0.94839 0.98592 1.13935 0.03642 0.16345 0.35989 1.15948 0.83061 0.85329 0.74777 0.92809 1.05983 1.01049 -0.05053 0.31738 0.29381 1.17427 0.81426 0.72293 0.63068 0.89488 0.88079 0.89226 0.12407 0.11702 0.15112 1.17428 0.81425 0.72060 0.64106 0.85412 0.88696 0.92094 0.05203 0.15040 0.21150 1.17432 0.81423 0.73178 0.62830 0.82989 0.88328 0.92059 0.11822 0.09536 0.16551 1.17423 0.81419 0.72344 0.63847 0.91522 0.85738 0.91377 0.15805 0.10177 0.17021 1.17446 0.81425 0.77150 0.32446 0.84786 0.87346 0.80072 -0.06123 0.13435 0.14811 1.17428 0.81418 0.73333 0.68441 0.97991 0.79932 0.87704 0.19519 0.06525 0.12694 1.17451 0.81415 0.76464 0.43576 0.90190 0.81013 0.85267 0.03363 0.10162 0.12879 1.17440 0.81407 0.76491 0.38144 0.85466 0.78799 0.93034 -0.05187 0.21212 -0.13691 1.17432 0.81402 0.74836 0.51176 0.90121 0.80609 0.92736 0.02475 0.24826 0.18892 1.17437 0.81406 0.75087 0.54353 0.91441 0.77888 0.92409 0.08301 0.24833 0.17829 1.17437 0.81402 0.75410 0.36890 0.90225 0.79135 0.89404 -0.10940 0.19992 -0.28827 1.17452 0.81379 0.74334 0.73075 0.91470 0.83986 0.76959 0.06162 0.26586 -0.05400 1.17441 0.81406 0.75323 0.53786 0.92351 0.76540 0.91839 0.11218 0.25876 0.12542 1.17446 0.81429 0.75440 0.59459 0.89695 0.84357 0.86724 0.14278 0.24869 0.25507 1.17419 0.81433 0.72299 0.72042 0.86359 0.92988 0.93769 0.14172 0.23740 0.25691 0.51273 0.27639 0.51295 0.27266 0.51411 0.26250 0.51280 0.27817 0.51400 0.24706 0.51306 0.27738 0.50965 0.26961 0.50988 0.23090 0.51295 0.28719 0.49979 0.21607 0.51369 0.24875 0.51271 0.23193 0.51381 0.23917 0.51616 0.25421 0.51251 0.26898 0.51244 0.27233 0.51194 0.26968 0.50683 0.25272 0.50662 0.25099 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.090777 -0.159767 -0.150207 -0.402273 -0.426145 -0.361472 -0.466730 0.172062 -0.449825 -0.017788 0.268841 -0.345049 -0.409842 0.498722 -0.260033 -0.383223 -0.592044 -0.799116 0.210885 0.214384 0.223388 0.209031 0.238942 0.209564 0.220736 0.259221 0.199863 0.284135 0.237560 0.255360 0.247028 0.229622 0.218505 0.215223 0.218379 0.240450 0.242389 0.00000 1.59191328e+00 7.67283832e-01 2.17972627e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0462 1.9502 0.5540 4.5258 -105.4879 -113.9751 -113.8091 2.5777 -8.0233 0.1221 5.6028 -2.8844 -2.7184 2.5777 -8.0233 0.1221 120.9625 -37.0730 66.7269 50.6404 -14.2737 60.5609 41.4273 -16.5642 5.2584 -0.8986 -6977.5461 -1374.4166 -1018.1682 168.1038 -213.7957 199.8438 186.1085 -154.9886 158.8519 -1414.5627 -1400.9490 -406.2806 59.5660 -55.7267 67.0633 0 -1151.5040734 4.674E-9 1.889E-5 4.1655578,-2.1445019,-2.0210559,1.9164566,-5.9651036,0.0907845 C01 [X(C15H19Cl1N2)] 1.5919133 0.7672838 0.2179726 @ -0.000011729 0.000007642 -0.000030842 0.000031110 -0.000021401 -0.000000002 -0.000014145 0.000005111 -0.000020422 -0.000017187 -0.000007194 0.000020132 -0.000011559 -0.000036186 -0.000000683 -0.000013162 0.000017328 0.000016066 0.000069687 -0.000007005 0.000011674 -0.000022032 0.000031654 -0.000007491 0.000028677 -0.000012028 -0.000000268 -0.000013891 -0.000017538 -0.000010998 -0.000025264 0.000007999 0.000028715 -0.000009384 -0.000003184 -0.000053065 0.000011436 -0.000003244 -0.000014905 -0.000040767 0.000010868 -0.000023047 0.000033343 -0.000003663 0.000074297 -0.000003193 -0.000000558 0.000002749 -0.000062591 0.000025049 0.000010326 0.000058502 0.000002225 0.000001469 0.000004795 -0.000001094 -0.000003029 0.000005448 -0.000004629 -0.000000648 0.000009091 0.000004710 0.000001584 0.000001100 0.000008348 0.000000854 0.000006084 -0.000006512 -0.000003342 0.000007347 -0.000001325 0.000001604 -0.000015242 0.000001618 0.000003537 -0.000009100 0.000006733 0.000001785 0.000000140 0.000008817 -0.000005327 -0.000004546 -0.000013673 -0.000002531 0.000006682 0.000006183 0.000008273 -0.000008555 -0.000000437 0.000013000 -0.000004382 0.000002691 -0.000003728 0.000002729 0.000001642 -0.000004458 0.000023671 -0.000002997 0.000012929 0.000012047 -0.000021691 -0.000012263 -0.000010676 0.000005034 -0.000007280 -0.000006487 0.000003530 -0.000002635 -0.000007998 0.000007176 -0.000002029 243.62689999999986 AuxInfo=1/0/N:17,18,10,5,4,7,16,13,9,6,12,14,11,15,8,1,3,2/CRV:1.3,3.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3s7;s2;s9;s3;s11;s11;;s1s12s14;s13s14;s10;s14;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s13;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000208769 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H19ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.62689999999986 0 1 AuxInfo=1/0/N:17,18,10,5,4,7,16,13,9,6,12,14,11,15,8,1,3,2/CRV:1.3,3.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3s7;s2;s9;s3;s11;s11;;s1s12s14;s13s14;s10;s14;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s13;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2283.inp" -scrdir="/scratch/" chk=000208769-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 000208769 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000237 0.000054 0.040083 0.014433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.777503e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1357.9760066354 226 520 226 70 70 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 0 243.62689999999986 AuxInfo=1/0/N:17,18,10,5,4,7,16,13,9,6,12,14,11,15,8,1,3,2/CRV:1.3,3.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3s7;s2;s9;s3;s11;s11;;s1s12s14;s13s14;s10;s14;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s13;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.996922 0.000000 5.269538 2.330485 0.000000 7.656216 2.523178 4.263166 0.000000 6.791752 2.874497 3.788557 1.540356 0.000000 8.016700 1.481893 3.713195 1.536680 2.513474 0.000000 5.404949 2.502425 2.526780 2.509471 1.542569 2.959073 0.000000 5.748736 1.392628 1.322409 2.941866 2.578893 2.545072 1.533529 0.000000 7.718012 1.485404 2.753850 3.860313 4.337225 2.500763 3.880828 2.487103 0.000000 8.150285 2.484771 3.788056 4.423143 5.227278 3.165100 4.778851 3.515571 1.515501 0.000000 4.123237 3.663611 1.406364 5.236498 4.462073 4.962303 3.007360 2.424764 4.139125 5.062432 0.000000 2.779155 4.399679 2.494334 5.541768 4.746016 5.574557 3.211972 3.120351 5.056423 5.716505 1.428150 0.000000 4.625557 4.711445 2.437854 6.385100 5.490851 6.011189 4.161424 3.570228 4.969111 6.020989 1.425244 2.441595 0.000000 2.810803 6.538711 4.306561 7.773503 6.738545 7.764526 5.302848 5.229653 7.004648 7.808442 2.902920 2.489191 2.481228 0.000000 1.841646 5.784437 3.756133 6.833255 5.902867 6.947776 4.418167 4.476619 6.393249 7.049357 2.448186 1.404126 2.784435 1.414320 0.000000 4.107413 6.029389 3.732710 7.525559 6.509330 7.302865 5.142890 4.804415 6.336395 7.305043 2.463797 2.810914 1.407712 1.422321 2.396226 0.000000 9.477136 3.582678 5.095890 5.184595 6.201831 3.863103 5.972222 4.770369 2.546272 1.356840 6.393377 7.072449 7.286997 9.138971 8.399853 8.588634 0.000000 3.145159 8.047492 5.820653 9.186482 8.090169 9.252711 6.693467 6.727352 8.509230 9.279083 4.417501 3.882869 3.870156 1.514600 2.574535 2.565343 10.604466 0.000000 7.309307 2.894558 4.493053 1.107426 2.177161 2.180618 2.733494 3.225063 4.174153 4.415827 5.374498 5.430841 6.658474 7.798428 6.709773 7.724284 5.196626 9.177783 0.000000 8.651353 3.449742 5.302078 1.105572 2.200703 2.162511 3.489020 3.987944 4.656512 5.166704 6.284007 6.606238 7.375686 8.786988 7.868664 8.516706 5.721107 10.180551 1.783725 0.000000 6.818134 3.929917 4.656311 2.196064 1.105470 3.487194 2.179103 3.518745 5.407673 6.209526 5.108580 5.152037 6.128818 7.049517 6.163797 6.987938 7.173267 8.292483 2.543633 2.541201 0.000000 7.407315 3.137791 3.989349 2.180170 1.108096 2.744086 2.188587 2.913537 4.459266 5.566972 4.691415 5.225290 5.489725 6.968496 6.329809 6.548504 6.476829 8.314948 3.094305 2.549160 1.780532 0.000000 8.641371 2.100284 4.415542 2.185569 3.475572 1.106385 3.877879 3.351942 2.624153 2.754842 5.713108 6.261867 6.808755 8.540812 7.660246 8.112352 3.152615 10.034702 2.453630 2.570475 4.342981 3.801263 0.000000 8.755167 2.121801 4.162294 2.175175 2.868510 1.113803 3.535937 3.112360 2.838044 3.744477 5.420691 6.217161 6.275639 8.219120 7.549978 7.603099 4.262825 9.704371 3.085699 2.415645 3.842915 2.654287 1.785038 0.000000 4.858771 3.028620 3.008893 2.805891 2.166661 3.458907 1.108175 2.155055 4.354944 4.950069 3.296720 3.038219 4.604008 5.321403 4.208978 5.433480 6.157291 6.645755 2.573737 3.796576 2.449722 3.086941 4.171046 4.255304 0.000000 4.938034 3.353828 2.670970 3.485831 2.202381 3.924620 1.104105 2.148727 4.602062 5.633637 2.682929 2.869054 3.608813 4.576680 3.850826 4.424263 6.870140 5.902847 3.777513 4.362403 2.565659 2.511612 4.905681 4.325697 1.769498 0.000000 8.683709 2.127744 3.535203 4.162129 4.690036 2.660987 4.512743 3.223060 1.108836 2.164227 4.916778 5.964428 5.567553 7.774518 7.275058 6.969184 2.672356 9.275565 4.680483 4.759496 5.786588 4.583843 2.749052 2.563310 5.142187 5.187740 0.000000 7.200155 2.082066 2.183942 4.603926 4.773855 3.390716 4.012881 2.484326 1.105491 2.168484 3.454270 4.506807 4.109760 6.217509 5.750111 5.462839 3.264044 7.698739 4.902306 5.490710 5.828193 4.851693 3.676674 3.680733 4.505781 4.519780 1.799712 0.000000 7.443028 2.810386 3.708589 4.614439 5.345974 3.630959 4.689394 3.525628 2.219431 1.100020 4.806991 5.219126 5.884097 7.383515 6.511822 7.057991 2.131891 8.809319 4.368658 5.463905 6.235080 5.863982 3.270751 4.421058 4.629573 5.537425 3.121367 2.576825 0.000000 2.876037 4.157626 2.762518 5.031178 4.414770 5.203150 2.930731 3.006644 4.938122 5.389188 2.194156 1.093748 3.441946 3.465883 2.168699 3.903866 6.724770 4.743025 4.729524 6.097959 4.752469 5.099400 5.787729 5.995386 2.411584 2.892289 5.923975 4.586030 4.773097 0.000000 5.719601 4.689931 2.637618 6.537023 5.712536 5.967830 4.554715 3.758372 4.744360 5.924230 2.170136 3.429904 1.094377 3.470465 3.878677 2.181286 7.094967 4.745905 6.952347 7.467399 6.461652 5.530393 6.762811 6.060643 5.181027 4.078246 5.154251 3.834411 5.973065 4.345156 0.000000 4.976537 6.871031 4.603157 8.425530 7.373852 8.138580 6.083508 5.703997 7.074355 8.101456 3.450994 3.907555 2.167005 2.167713 3.393510 1.096663 9.338528 2.755001 8.699651 9.383146 7.861330 7.294772 8.966499 8.336220 6.458661 5.317545 7.604832 6.146036 7.926857 5.000456 2.505424 0.000000 9.914922 4.483014 5.914964 5.895955 7.000921 4.711045 6.746323 5.609165 3.544215 2.145686 7.139952 7.681399 8.084527 9.784803 8.978296 9.330095 1.095588 11.215492 5.740406 6.402307 7.909609 7.378281 3.880258 5.208486 6.787289 7.679413 3.765176 4.180566 2.483320 7.243727 7.964216 10.107803 0.000000 10.253170 3.900643 5.544344 5.411440 6.436062 3.981227 6.381863 5.181693 2.812068 2.145584 6.901077 7.725957 7.681613 9.711254 9.062536 9.035519 1.097918 11.195457 5.614334 5.805374 7.442037 6.542218 3.295566 4.094093 6.721135 7.248819 2.477027 3.577107 3.118033 7.461696 7.350622 9.714490 1.868012 0.000000 4.243791 8.562968 6.281389 9.820945 8.687880 9.794162 7.331270 7.269979 8.930977 9.788400 4.912690 4.654693 4.063475 2.165578 3.474519 2.657059 11.087209 1.103229 9.908944 10.798251 8.942316 8.790005 10.607384 10.147482 7.416799 6.491884 9.611723 8.054350 9.403277 5.610049 4.746328 2.383761 11.744852 11.607624 0.000000 3.053816 8.444861 6.330958 9.299235 8.112632 9.539701 6.802156 7.077647 9.068402 9.864576 4.934173 4.245343 4.529082 2.178047 2.908635 3.306179 11.210780 1.105823 9.271998 10.244476 8.168573 8.357488 10.363796 9.997815 6.702003 5.941548 9.835809 8.342134 9.385316 4.993005 5.435879 3.535872 11.831518 11.803983 1.790160 0.000000 3.053050 8.516320 6.302259 9.728429 8.738645 9.767454 7.282712 7.243113 8.898218 9.514522 4.931098 4.244474 4.516864 2.177698 2.908963 3.296908 10.821907 1.105917 9.616260 10.757564 8.951177 9.058659 10.467304 10.302593 7.108625 6.598493 9.733324 8.071980 8.945054 4.980406 5.415115 3.522578 11.342532 11.488295 1.789998 1.772948 0.000000 C15H19ClN2 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 0 243.62689999999986 AuxInfo=1/0/N:17,18,10,5,4,7,16,13,9,6,12,14,11,15,8,1,3,2/CRV:1.3,3.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3s7;s2;s9;s3;s11;s11;;s1s12s14;s13s14;s10;s14;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s13;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6458042 0.1694425 0.1574920 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= 11325 NPrTT= 56379 LenC2= 9888 LenP2D= 31445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.96D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 219 219 219 219 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1151.15935806297 -1151.21464922869 -0.055291165729 -1151.40007765202 -0.185428423324 -1150.51774536051 0.882332291510 -1151.39449362371 -0.876748263207 -1151.50231248618 -0.107818862467 -1151.50358421972 -0.001271733536 -1151.50383220187 -0.000247982150 -1151.50393727311 -0.000105071247 -1151.50394381560 -0.000006542482 -1151.50405424200 -0.000110426404 -1151.50405436943 -0.000000127431 -1151.50405442526 -0.000000055832 -1151.50405465680 -0.000000231541 -1151.50405470189 -0.000000045084 -1151.50405470308 -0.000000001190 -1151.50405470309 -0.000000000015 -1151.50405470312 -0.000000000025 -1151.50405470 18 1.146574955674e+03 -5.415174562927e+03 1.759119545914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859095. 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= 25651 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= 1.09D-14 1.00D-09 XBig12= 6.21D+02 1.54D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.13D+02 1.55D+00. 111 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 4.15D-01 5.46D-02. 111 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.77D-04 1.35D-03. 63 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.75D-08 1.02D-05. 6 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.84D-12 9.22D-08. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 9.03D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 516 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.723 4.350 152.005 -6.270 17.723 148.220 508.799 9.026 251.038 -5.593 62.284 274.216 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2715S Thu Nov 9 17:32:16 2017 -100.68802 -14.02961 -13.97279 -9.97938 -9.95110 -9.94078 -9.93567 -9.92813 -9.91185 -9.91140 -9.91107 -9.91024 -9.90874 -9.90098 -9.90050 -9.89978 -9.89245 -9.88587 -9.16706 -6.99250 -6.97932 -6.97894 -0.89125 -0.82576 -0.78965 -0.74497 -0.74046 -0.70824 -0.69881 -0.67239 -0.65510 -0.63042 -0.61409 -0.59129 -0.55873 -0.53997 -0.52035 -0.50870 -0.48304 -0.46751 -0.44351 -0.42892 -0.42524 -0.41501 -0.40807 -0.40383 -0.39250 -0.38731 -0.37912 -0.37473 -0.36812 -0.36693 -0.35806 -0.33893 -0.33381 -0.32860 -0.31740 -0.31503 -0.31063 -0.30509 -0.30196 -0.29873 -0.28472 -0.27242 -0.25599 -0.24158 -0.23302 -0.20941 -0.19079 -0.16736 -0.04129 -0.03178 -0.03105 -0.00552 0.00550 0.07686 0.08465 0.09584 0.09753 0.10250 0.10789 0.11262 0.11439 0.11893 0.12412 0.12767 0.13558 0.14269 0.14648 0.15252 0.15521 0.16387 0.16603 0.17142 0.17442 0.17982 0.18418 0.18680 0.18947 0.19786 0.20872 0.21187 0.21754 0.22682 0.23497 0.24386 0.25036 0.25588 0.25650 0.26420 0.27177 0.28445 0.28533 0.29382 0.29934 0.30701 0.31061 0.31809 0.33076 0.33299 0.34500 0.34820 0.35502 0.36236 0.36847 0.37012 0.37566 0.38133 0.38751 0.39326 0.40019 0.40656 0.41137 0.42012 0.42764 0.43434 0.43854 0.45222 0.45557 0.46322 0.46920 0.47883 0.50063 0.50652 0.50922 0.52017 0.53889 0.54109 0.55252 0.56262 0.56801 0.58032 0.61540 0.62639 0.63452 0.65169 0.66583 0.69674 0.70702 0.71791 0.72080 0.74208 0.75852 0.78873 0.80949 0.83535 0.84693 0.85793 0.87490 0.90299 0.91408 0.92662 0.93136 0.94979 0.97309 0.97410 0.98522 1.00365 1.02655 1.03580 1.04032 1.05650 1.07603 1.08959 1.10738 1.11864 1.12354 1.13577 1.14714 1.16860 1.18527 1.19089 1.20559 1.21823 1.24581 1.28230 1.29592 1.33434 1.35305 1.38268 1.40513 1.44692 1.48502 1.56880 5.89315 5.92873 5.94485 8.84355 22.30881 22.40238 22.44945 22.52988 22.54498 22.58803 22.58987 22.60822 22.62726 22.64731 22.66249 22.68124 22.68468 22.70292 22.79603 31.52267 31.61391 217.74770 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.090748 -0.159840 -0.150315 -0.402298 -0.425996 -0.361376 -0.466725 0.172214 -0.449823 -0.017783 0.268883 -0.344995 -0.409826 0.498609 -0.260042 -0.383242 -0.592099 -0.799089 0.210854 0.214365 0.223366 0.208972 0.238926 0.209525 0.220727 0.259207 0.199864 0.284138 0.237607 0.255332 0.247019 0.229639 0.218511 0.215237 0.218383 0.240436 0.242383 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 Cl N N C C C C C C C C C C C C C C C -0.090748 -0.159840 -0.150315 0.022921 0.006342 0.087075 0.013208 0.172214 0.034180 0.219824 0.268883 -0.089663 -0.162807 0.498609 -0.260042 -0.153602 -0.158351 -0.097888 0.00000 -1.55301875e+00 6.37157315e-01 -5.93139793e-01 3.09723124e+02 4.34990736e+00 1.52005360e+02 -6.27009048e+00 1.77227877e+01 1.48219753e+02 -7.9502 -3.1883 0.0016 0.0023 0.0024 9.1238 19.3905 29.0383 53.3905 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 18.9995 28.9442 53.3142 62.5430 67.8921 84.7816 104.9306 109.2619 136.4645 180.1949 187.8421 209.9012 234.8367 279.1901 307.2578 321.8054 341.0699 360.9370 405.2289 416.2016 438.5022 449.9622 461.3653 480.0183 519.4169 553.7411 594.7908 605.1587 652.3836 684.5761 699.9690 719.1468 763.2320 821.2886 826.2292 843.0824 854.2848 882.1993 909.4856 913.0979 922.2427 947.6616 947.8149 957.7809 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