Gaussian 09 GINC-KIMIK2024 CBGUSER 000294587 EM64L-G09RevD.01 17-Apr-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 376.0439609999998 0 1 AuxInfo=1/0/N:24,21,20,18,19,14,15,22,23,16,17,11,12,10,13,1,2,9,8,7,6,4,5,3/E:(4,5)(6,7)(8,9)(10,11)(16,17)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,15.3,19.1,20.1,24.4/rA:46ClClP4OOOO1O1NCCC3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s3;s9;s10;s11;s6s8s10;s12;s12;s4;s5;s14;s15;s18s19;s6;s1s16;s2s17;s21;s10;s11;s11;s9;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14175.inp" -scrdir="/scratch/" chk=000294587.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 000294587 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 35 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R46 1 2 3 3 3 3 4 5 6 6 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 23 23 24 24 24 22 23 4 5 7 9 16 17 13 21 13 10 28 11 13 25 12 26 27 14 15 18 29 19 30 22 31 32 23 33 34 20 35 20 36 37 24 38 39 40 41 42 43 44 45 46 1.7834 1.7881 1.6343 1.6641 1.4737 1.741 1.4512 1.4458 1.3674 1.466 1.2082 1.4802 1.0426 1.5448 1.5398 1.1289 1.5029 1.1173 1.1109 1.4031 1.4032 1.3973 1.0894 1.3972 1.0895 1.5226 1.1066 1.1118 1.5223 1.112 1.1127 1.3985 1.0886 1.3987 1.0888 1.0876 1.5139 1.1052 1.105 1.1127 1.106 1.1111 1.1074 1.1001 1.098 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 4 4 4 5 5 7 3 3 13 3 3 10 9 9 9 11 11 13 10 10 10 12 12 26 11 11 14 6 6 8 12 12 18 12 12 19 4 4 4 22 22 31 5 5 5 23 23 33 14 14 20 15 15 20 18 18 19 6 6 6 24 24 38 1 1 1 16 16 40 2 2 2 17 17 42 21 21 21 44 44 45 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 5 7 9 7 9 9 16 17 21 10 28 28 11 13 25 13 25 25 12 26 27 26 27 27 14 15 15 8 10 10 18 29 29 19 30 30 22 31 32 31 32 32 23 33 34 33 34 34 20 35 35 20 36 36 19 37 37 24 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 44 45 46 45 46 46 100.165 113.2027 107.0669 115.8423 100.2887 118.0812 119.8796 115.7522 118.2555 116.1374 117.9059 112.1194 113.5758 105.051 110.6392 109.0849 109.8524 108.4128 111.7398 109.3183 110.2714 109.5824 110.9322 104.7542 120.2612 119.996 119.7427 123.2359 108.6315 128.1198 119.9871 120.0882 119.9246 119.9885 120.0204 119.9911 106.2148 113.6678 102.722 113.1749 111.2717 109.3053 107.4318 113.0567 102.9707 113.5206 110.879 108.4942 120.2283 119.7973 119.9744 120.226 119.7989 119.975 119.8271 120.101 120.0718 108.7857 109.0337 101.2829 112.7679 113.3968 110.8689 111.0369 107.8002 107.8391 110.1916 111.7298 108.1004 111.1226 107.747 107.3661 110.698 111.6181 108.123 111.1747 111.903 111.3961 107.2114 107.3396 107.5802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 9 4 7 9 4 4 5 5 7 7 3 3 3 3 3 3 21 21 13 13 13 3 3 3 28 28 28 9 9 9 13 13 13 25 25 25 9 9 11 11 25 25 10 10 26 26 27 27 11 11 15 15 11 11 14 14 12 12 29 29 12 12 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 14 14 35 35 15 15 36 36 6 6 6 38 38 38 39 39 39 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 4 4 4 5 5 5 9 9 9 9 9 9 16 16 16 17 17 17 13 13 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 16 16 16 17 17 17 10 28 10 28 10 28 22 31 32 23 33 34 8 10 24 38 39 11 13 25 11 13 25 12 26 27 12 26 27 12 26 27 6 8 6 8 6 8 14 15 14 15 14 15 18 29 18 29 19 30 19 30 20 35 20 35 20 36 20 36 1 40 41 1 40 41 1 40 41 2 42 43 2 42 43 2 42 43 19 37 19 37 18 37 18 37 44 45 46 44 45 46 44 45 46 -72.9303 163.1055 31.2433 -149.5428 -27.4304 100.8488 96.7784 -125.9568 -159.1366 -21.8718 -32.3398 104.925 -116.946 8.1495 126.1188 -111.6926 14.3404 131.2004 -1.2356 177.5554 93.9984 -29.3524 -146.2944 77.321 -163.5509 -46.7559 -62.3374 56.7908 173.5857 177.7547 -60.7695 53.886 60.9603 -177.5639 -62.9084 -57.7428 63.733 178.3885 128.8039 -52.4814 -109.103 69.6116 10.4955 -170.7898 -96.1037 84.0189 142.5733 -37.3041 27.3923 -152.4851 -179.6873 0.4514 0.1904 -179.6709 179.7769 -0.0933 -0.1012 -179.9714 -0.1378 179.8112 179.7237 -0.3273 -0.0411 -179.9917 179.8291 -0.1215 97.5244 -21.8437 -142.0371 -27.8733 -147.2414 92.5652 -151.4168 89.2151 -30.9783 94.7504 -24.9378 -145.4293 -31.0067 -150.6949 88.8136 -153.4377 86.8741 -33.6174 -0.0046 179.9506 -179.9535 0.0017 0.0943 -179.861 -179.9551 0.0896 -54.437 65.4145 -174.11 66.6504 -173.498 -53.0226 -166.2976 -46.446 74.0294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 276 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 46 46 46 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= 20100 NPrTT= 98470 LenC2= 17029 LenP2D= 50310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.00D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00189 0.00258 0.00287 0.00378 0.00501 0.00504 0.00609 0.00757 0.00811 0.01418 0.01518 0.01678 0.01977 0.02059 0.02083 0.02089 0.02105 0.02107 0.02112 0.02117 0.02118 0.02186 0.02784 0.04021 0.04292 0.04770 0.05079 0.05166 0.05427 0.05540 0.05571 0.05597 0.05677 0.05685 0.05758 0.05811 0.05900 0.05978 0.06016 0.06304 0.06769 0.09049 0.09389 0.11121 0.11358 0.11659 0.11812 0.12902 0.13624 0.13685 0.13753 0.14498 0.14603 0.15766 0.15872 0.15927 0.15982 0.15999 0.15999 0.16000 0.16001 0.16004 0.16020 0.16055 0.16173 0.17623 0.17879 0.18990 0.20982 0.21739 0.21954 0.22000 0.22002 0.22511 0.22712 0.22914 0.23249 0.23540 0.24031 0.24432 0.24966 0.25201 0.25520 0.26105 0.26756 0.27312 0.28156 0.29126 0.30228 0.30662 0.30948 0.31092 0.31257 0.31880 0.32137 0.32292 0.32359 0.32392 0.32510 0.32522 0.32728 0.32944 0.32962 0.33084 0.33135 0.33147 0.33657 0.33708 0.34004 0.34097 0.34876 0.34883 0.34958 0.34994 0.35111 0.35757 0.36949 0.38457 0.39214 0.40065 0.41156 0.41639 0.41651 0.44959 0.45315 0.45790 0.45901 0.46588 0.52162 0.73001 0.99069 RFO step: Lambda=-4.44684723D-09. 1 2 0.00056602 0.00000012 0.00000006 0.00000002 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 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 3.56881 3.57039 3.27042 3.29806 3.00129 3.24083 2.79256 2.79093 2.60402 2.83439 2.37454 2.79071 1.94161 2.97337 2.89119 2.08548 2.87067 2.09116 2.09018 2.67953 2.68159 2.67080 2.07424 2.66868 2.07372 2.86877 2.09148 2.09415 2.87306 2.09079 2.09234 2.67207 2.07144 2.67352 2.07110 2.07103 2.89271 2.08646 2.08071 2.07749 2.08084 2.07768 2.08132 2.08417 2.08516 2.08972 1.80180 1.92054 1.84689 2.02067 1.73004 2.11044 2.08772 2.06837 2.04333 2.12586 2.05212 2.02626 1.95083 1.86105 1.91200 1.93034 1.91363 1.89460 1.98349 1.84793 1.87864 1.93266 1.93852 1.87721 2.11255 2.10063 2.06992 2.17802 1.94455 2.16017 2.10906 2.08292 2.09118 2.10777 2.08455 2.09082 1.88489 1.93441 1.88367 1.94623 1.90640 1.90697 1.90704 1.92949 1.86720 1.95678 1.89913 1.90179 2.09568 2.09280 2.09468 2.09711 2.09200 2.09406 2.08682 2.09849 2.09785 1.92302 1.89391 1.80281 1.94943 1.96126 1.92699 1.94489 1.84523 1.84521 1.94593 1.93957 1.93848 1.93713 1.84066 1.84909 1.95295 1.94205 1.93672 1.93441 1.93366 1.91266 1.89992 1.88950 1.89266 -0.92669 -3.09344 0.88230 -2.32972 -0.23014 2.05546 1.33342 -2.24096 -3.08838 -0.37957 -0.86206 1.84674 -2.58291 -0.44628 1.64128 -2.13479 0.02671 2.09519 0.00849 3.11885 1.51476 -0.62457 -2.66996 1.37335 -2.79835 -0.75131 -1.34146 0.77004 2.81707 -3.08056 -0.95548 1.04824 1.13187 -3.02623 -1.02251 -0.95685 1.16824 -3.11123 2.50228 -0.67016 -1.65638 1.45437 0.44376 -2.72869 -1.75423 1.37292 2.45168 -0.70435 0.36711 -2.78892 3.12566 -0.02350 -0.00174 3.13229 -3.12357 0.02840 0.00393 -3.12728 -0.00206 3.13299 -3.13605 -0.00101 -0.00234 -3.13773 3.12884 -0.00655 1.29962 -0.75763 -2.93048 -0.82975 -2.88699 1.22334 -2.93922 1.28673 -0.88613 1.18306 -0.86792 -3.04558 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-0.00002 -0.00005 -0.00001 -0.00039 -0.00019 -0.00039 -0.00019 -0.00036 -0.00016 -0.00036 -0.00034 -0.00035 0.00008 0.00010 0.00007 0.00005 0.00007 0.00003 0.00004 0.00002 0.00017 0.00019 0.00017 -0.00002 -0.00001 -0.00002 0.00008 0.00009 0.00005 0.00006 0.00007 0.00003 0.00009 0.00010 0.00006 -0.00016 -0.00014 -0.00014 -0.00012 -0.00016 -0.00014 0.00016 0.00015 0.00016 0.00014 0.00018 0.00016 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00007 -0.00005 -0.00007 -0.00005 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00018 0.00019 0.00017 0.00018 0.00019 0.00017 0.00018 0.00019 0.00002 0.00005 0.00002 -0.00003 -0.00001 0.00001 0.00003 -0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00004 0.00003 0.00001 -0.00003 0.00005 0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00004 0.00001 0.00000 -0.00004 0.00000 0.00005 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00003 0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00039 0.00043 0.00041 -0.00018 -0.00018 -0.00017 -0.00051 -0.00038 -0.00051 -0.00038 -0.00053 -0.00040 -0.00054 -0.00053 -0.00054 0.00018 0.00018 0.00017 0.00000 -0.00002 -0.00012 -0.00010 -0.00011 0.00007 0.00009 0.00011 -0.00005 -0.00003 0.00000 0.00011 0.00010 0.00007 0.00007 0.00006 0.00003 0.00010 0.00009 0.00006 -0.00018 -0.00020 -0.00017 -0.00019 -0.00022 -0.00023 0.00035 0.00035 0.00036 0.00035 0.00039 0.00039 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 0.00003 -0.00001 0.00003 0.00003 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00003 -0.00003 0.00000 -0.00005 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00040 0.00042 0.00045 0.00041 0.00043 0.00047 0.00039 0.00042 0.00045 3.56883 3.57044 3.27044 3.29803 3.00128 3.24083 2.79259 2.79090 2.60404 2.83436 2.37453 2.79069 1.94161 2.97342 2.89117 2.08549 2.87067 2.09117 2.09018 2.67953 2.68159 2.67080 2.07424 2.66868 2.07371 2.86876 2.09148 2.09415 2.87307 2.09079 2.09234 2.67207 2.07144 2.67352 2.07110 2.07103 2.89271 2.08646 2.08071 2.07749 2.08085 2.07768 2.08132 2.08417 2.08515 2.08972 1.80179 1.92056 1.84687 2.02063 1.73007 2.11045 2.08770 2.06842 2.04334 2.12587 2.05211 2.02630 1.95082 1.86109 1.91201 1.93034 1.91360 1.89460 1.98354 1.84792 1.87864 1.93263 1.93853 1.87719 2.11256 2.10061 2.06992 2.17801 1.94454 2.16019 2.10906 2.08293 2.09117 2.10777 2.08454 2.09083 1.88486 1.93441 1.88367 1.94625 1.90641 1.90696 1.90707 1.92950 1.86719 1.95676 1.89913 1.90178 2.09568 2.09281 2.09468 2.09711 2.09200 2.09406 2.08682 2.09849 2.09785 1.92303 1.89393 1.80281 1.94940 1.96126 1.92699 1.94488 1.84523 1.84519 1.94595 1.93958 1.93849 1.93710 1.84064 1.84908 1.95296 1.94207 1.93674 1.93438 1.93369 1.91264 1.89993 1.88948 1.89268 -0.92630 -3.09301 0.88271 -2.32991 -0.23033 2.05529 1.33291 -2.24134 -3.08889 -0.37996 -0.86259 1.84634 -2.58345 -0.44681 1.64073 -2.13461 0.02689 2.09536 0.00849 3.11883 1.51465 -0.62467 -2.67007 1.37342 -2.79826 -0.75119 -1.34151 0.77000 2.81707 -3.08045 -0.95537 1.04831 1.13194 -3.02617 -1.02248 -0.95675 1.16832 -3.11117 2.50210 -0.67036 -1.65655 1.45418 0.44354 -2.72892 -1.75388 1.37327 2.45204 -0.70400 0.36750 -2.78853 3.12567 -0.02350 -0.00173 3.13229 -3.12357 0.02838 0.00393 -3.12731 -0.00206 3.13298 -3.13605 -0.00100 -0.00234 -3.13773 3.12886 -0.00653 1.29964 -0.75760 -2.93048 -0.82972 -2.88697 1.22334 -2.93920 1.28674 -0.88614 1.18305 -0.86790 -3.04561 -0.96230 -3.01325 1.09223 -3.06712 1.16512 -1.01258 0.00368 3.13807 -3.13135 0.00303 -0.00151 -3.13589 3.13387 -0.00051 -1.16398 0.94713 3.03494 0.94237 3.05348 -1.14190 3.11915 -1.05293 1.03488 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.002322 0.000566 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.133310e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 3 4 5 6 6 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 23 23 24 24 24 22 23 4 5 7 9 16 17 13 21 13 10 28 11 13 25 12 26 27 14 15 18 29 19 30 22 31 32 23 33 34 20 35 20 36 37 24 38 39 40 41 42 43 44 45 46 1.8885 1.8894 1.7306 1.7453 1.5882 1.715 1.4778 1.4769 1.378 1.4999 1.2566 1.4768 1.0275 1.5734 1.53 1.1036 1.5191 1.1066 1.1061 1.4179 1.419 1.4133 1.0976 1.4122 1.0974 1.5181 1.1068 1.1082 1.5204 1.1064 1.1072 1.414 1.0962 1.4148 1.096 1.0959 1.5308 1.1041 1.1011 1.0994 1.1011 1.0995 1.1014 1.1029 1.1034 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 4 4 4 5 5 7 3 3 13 3 3 10 9 9 9 11 11 13 10 10 10 12 12 26 11 11 14 6 6 8 12 12 18 12 12 19 4 4 4 22 22 31 5 5 5 23 23 33 14 14 20 15 15 20 18 18 19 6 6 6 24 24 38 1 1 1 16 16 40 2 2 2 17 17 42 21 21 21 44 44 45 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 5 7 9 7 9 9 16 17 21 10 28 28 11 13 25 13 25 25 12 26 27 26 27 27 14 15 15 8 10 10 18 29 29 19 30 30 22 31 32 31 32 32 23 33 34 33 34 34 20 35 35 20 36 36 19 37 37 24 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 44 45 46 45 46 46 103.2357 110.039 105.8188 115.7757 99.124 120.9194 119.6177 118.509 117.0742 121.8027 117.578 116.0959 111.7745 106.6305 109.5494 110.6003 109.643 108.5526 113.6457 105.8788 107.6383 110.7332 111.0693 107.5563 121.04 120.357 118.598 124.7914 111.4145 123.7684 120.8401 119.3427 119.8158 120.7662 119.4357 119.7954 107.9963 110.8336 107.9262 111.5106 109.2287 109.2614 109.2655 110.5515 106.9828 112.1151 108.8121 108.9644 120.0735 119.9089 120.0166 120.1558 119.8626 119.9806 119.5659 120.2346 120.1982 110.1811 108.5132 103.2933 111.6941 112.372 110.4083 111.4339 105.7239 105.723 111.4936 111.1291 111.0665 110.9893 105.4621 105.9451 111.896 111.2712 110.9657 110.8333 110.7907 109.5873 108.8571 108.2603 108.4416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 5 7 9 4 7 9 4 4 5 5 7 7 3 3 3 3 3 3 21 21 13 13 13 3 3 3 28 28 28 9 9 9 13 13 13 25 25 25 9 9 11 11 25 25 10 10 26 26 27 27 11 11 15 15 11 11 14 14 12 12 29 29 12 12 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 14 14 35 35 15 15 36 36 6 6 6 38 38 38 39 39 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 4 4 5 5 5 9 9 9 9 9 9 16 16 16 17 17 17 13 13 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 16 16 16 17 17 17 10 28 10 28 10 28 22 31 32 23 33 34 8 10 24 38 39 11 13 25 11 13 25 12 26 27 12 26 27 12 26 27 6 8 6 8 6 8 14 15 14 15 14 15 18 29 18 29 19 30 19 30 20 35 20 35 20 36 20 36 1 40 41 1 40 41 1 40 41 2 42 43 2 42 43 2 42 43 19 37 19 37 18 37 18 37 44 45 46 44 45 46 44 45 -53.0956 -177.2408 50.552 -133.4832 -13.1862 117.7693 76.3992 -128.3978 -176.951 -21.7479 -49.3925 105.8105 -147.99 -25.57 94.0382 -122.3143 1.5305 120.0457 0.4863 178.6972 86.7894 -35.7853 -152.9774 78.6869 -160.3334 -43.0468 -76.8599 44.1198 161.4064 -176.5033 -54.7447 60.0598 64.8513 -173.3901 -58.5856 -54.8235 66.9351 -178.2604 143.3699 -38.3975 -94.9034 83.3292 25.4253 -156.3421 -100.5102 78.6624 140.471 -40.3564 21.0339 -159.7935 179.0873 -1.3462 -0.0996 179.467 -178.9673 1.6274 0.2253 -179.18 -0.118 179.5068 -179.6825 -0.0577 -0.1339 -179.7784 179.2694 -0.3752 74.4625 -43.4087 -167.9039 -47.5414 -165.4126 70.0922 -168.4048 73.7239 -50.7713 67.7842 -49.7284 -174.4986 -55.1338 -172.6463 62.5834 -175.7322 66.7552 -58.0151 0.2114 179.7982 -179.4131 0.1737 -0.0868 -179.6737 179.5574 -0.0296 -66.7137 54.2426 173.8634 53.9703 174.9267 -65.4526 178.6913 -60.3523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 376.0439609999998 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0.60019 0.85755 0.78569 0.94904 0.12979 0.03962 0.16248 1.17434 0.81415 0.73435 0.75065 0.79686 0.96998 0.87781 0.08632 0.25447 0.13209 1.17436 0.81416 0.73541 0.75298 0.78732 0.96218 0.88935 0.10138 0.26582 0.11626 1.17420 0.81437 0.72809 0.67115 0.92370 0.87576 0.93476 0.21160 0.12978 0.21429 0.50063 0.20404 0.50300 0.22390 0.50897 0.26401 0.47507 0.16834 0.51875 0.22896 0.51868 0.23140 0.50513 0.23108 0.51093 0.25196 0.50120 0.21979 0.51025 0.25238 0.52013 0.25173 0.51981 0.25320 0.52003 0.24949 0.51037 0.26261 0.51461 0.25642 0.50091 0.20921 0.50883 0.23602 0.50245 0.21218 0.50750 0.22226 0.50942 0.24403 0.51109 0.25620 0.51120 0.27096 -1.9862 2.7804 -0.3572 3.4356 -135.4452 -161.0345 -165.7743 0.8271 4.8462 7.9802 18.6395 -6.9499 -11.6896 0.8271 4.8462 7.9802 45.6368 61.6997 28.5371 14.4364 -13.4732 -43.1444 36.7034 23.7104 16.8724 -43.8723 -6253.2196 -3844.1977 -2337.1647 29.1348 356.4032 -24.0447 -523.7454 192.1472 -456.7565 -1651.9732 -1470.9736 -1020.0141 -122.3361 60.4812 -127.0369 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 0 0 0 0 376.0439609999998 AuxInfo=1/0/N:24,21,20,18,19,14,15,22,23,16,17,11,12,10,13,1,2,9,8,7,6,4,5,3/E:(4,5)(6,7)(8,9)(10,11)(16,17)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,15.3,19.1,20.1,24.4/rA:46ClClP4OOOO1O1NCCC3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s3;s9;s10;s11;s6s8s10;s12;s12;s4;s5;s14;s15;s18s19;s6;s1s16;s2s17;s21;s10;s11;s11;s9;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.759795 0.000000 4.449192 3.949098 0.000000 3.292868 5.541539 1.730634 0.000000 5.542026 3.225182 1.745259 2.724722 0.000000 3.722100 6.657649 4.982464 5.135148 6.091251 0.000000 5.422728 4.377328 1.588214 2.720514 2.824716 5.816763 0.000000 4.974570 4.837463 4.504512 5.201110 5.030698 2.335325 5.551988 0.000000 4.146403 3.700056 1.714971 2.748516 2.633682 3.548528 2.874480 2.793672 0.000000 3.864546 4.749335 2.791305 3.486553 4.066520 2.403979 3.486700 2.461063 1.476780 0.000000 5.238132 4.708191 3.494352 4.557019 4.791185 3.290728 3.545243 3.262274 2.525967 1.573440 0.000000 5.624381 6.143809 4.835417 5.628100 6.254687 3.259652 4.740675 3.972479 3.883649 2.588569 1.519096 0.000000 4.059047 5.289195 4.029997 4.539997 4.962926 1.377989 4.954692 1.256551 2.411412 1.529953 2.551561 3.114093 0.000000 6.554220 6.689540 6.009878 6.858165 7.270007 3.497377 6.026685 4.077151 4.817690 3.534724 2.557262 1.417948 3.495896 0.000000 5.506862 7.202891 5.239932 5.728224 6.853643 3.866469 4.926283 5.100172 4.628400 3.332338 2.549547 1.419036 4.045894 2.439362 0.000000 2.822495 6.021365 2.776098 1.477760 3.177775 5.083626 4.091080 5.082063 3.202364 3.977249 5.344668 6.379844 4.580365 7.458494 6.588034 0.000000 6.955901 2.817629 2.772669 3.953933 1.476899 7.285311 3.159129 6.049181 3.742883 5.105257 5.467383 6.959890 6.076876 7.946091 7.592082 4.583097 0.000000 7.270476 8.092749 7.256812 7.954381 8.604930 4.257446 7.192499 5.246592 6.119554 4.750402 3.858150 2.462270 4.615379 1.413328 2.821906 8.541704 9.305766 0.000000 6.337577 8.521885 6.630194 6.999431 8.253825 4.563276 6.296068 6.075223 5.969417 4.599291 3.851575 2.461338 5.043187 2.820326 1.412203 7.789190 9.003531 2.444407 0.000000 7.175353 8.917791 7.526449 8.019124 9.042399 4.737608 7.311470 6.141475 6.612090 5.190340 4.367783 2.848808 5.286486 2.449443 2.450147 8.691159 9.780432 1.413999 1.414766 0.000000 4.614337 7.575311 6.319396 6.421849 7.237097 1.499892 7.257175 2.794194 4.789387 3.804784 4.596365 4.416467 2.455595 4.228939 5.068610 6.130547 8.446427 4.736235 5.497721 5.349700 0.000000 1.888532 7.437643 3.985442 2.423751 4.668308 5.153894 5.083946 5.745760 4.255290 4.599392 6.005346 6.754140 5.054811 7.820183 6.722793 1.518088 6.053403 8.719986 7.746324 8.689189 6.097006 0.000000 7.836210 1.889370 3.830128 5.145686 2.444267 7.612437 4.336804 5.964859 4.239269 5.589720 5.858964 7.370349 6.291435 8.139275 8.228609 5.552694 1.520356 9.543199 9.618531 10.213460 8.606635 7.062617 0.000000 4.290157 8.051870 6.624182 6.440411 7.339627 2.485367 7.787251 3.379479 5.199928 4.538014 5.659779 5.712881 3.228355 5.696675 6.281547 5.807767 8.663021 6.246373 6.782226 6.768165 1.530755 5.627096 8.835932 0.000000 3.042919 5.657706 2.924393 3.103832 4.431262 2.449579 3.518916 3.292673 2.118841 1.103589 2.204780 2.805642 2.152465 3.920131 3.063159 3.644757 5.564683 4.927936 4.273909 5.076310 3.936137 3.959084 6.276228 4.561085 0.000000 5.485315 4.595200 3.070942 4.239241 4.463234 4.213950 2.682325 4.180030 2.684108 2.157091 1.106597 2.173116 3.470176 3.386269 2.746909 5.283405 4.971316 4.575753 4.123046 4.873741 5.600593 6.014904 5.547929 6.574112 2.529073 0.000000 6.035826 4.044498 3.882746 5.181442 4.843101 3.729087 4.015053 3.027275 2.753693 2.180317 1.106073 2.176953 2.752402 2.685467 3.445876 5.875336 5.357421 4.087173 4.622416 4.882189 4.824214 6.701104 5.463551 5.905623 3.094822 1.785038 0.000000 4.920246 2.975212 2.372402 3.545994 2.640355 3.897830 3.521693 2.467788 1.027454 2.138084 2.947137 4.346189 2.580527 5.055710 5.304406 3.787835 3.595608 6.419330 6.615560 7.097707 4.927851 4.957423 3.717846 5.306070 3.005466 3.231678 2.775748 0.000000 6.958925 6.181728 6.115849 7.115422 7.159036 3.638515 6.272655 3.615753 4.765873 3.668525 2.760863 2.177327 3.379818 1.097638 3.434454 7.618609 7.777712 2.178297 3.917946 3.442572 4.176346 8.123517 7.768437 5.618066 4.310356 3.690303 2.451200 4.776242 0.000000 5.098310 7.135628 4.691258 5.034766 6.388404 4.255641 4.230918 5.460505 4.422193 3.317495 2.749279 2.179089 4.340062 3.434630 1.097363 6.027254 7.121741 3.919211 2.176839 3.442717 5.601755 6.135129 7.935235 6.639964 2.819811 2.576745 3.782991 5.236798 4.341946 0.000000 2.922301 5.494572 2.821465 2.138241 3.071377 4.426030 4.333396 4.139628 2.666531 3.487896 4.954029 6.028018 3.810365 6.959909 6.445937 1.106764 4.545613 8.090694 7.649666 8.399621 5.356827 2.182123 5.246256 5.000860 3.390967 5.088022 5.344982 3.061409 6.992443 6.056308 0.000000 3.796063 6.203542 3.278681 2.102360 3.152748 6.122739 4.545004 5.889095 3.956201 4.937053 6.245528 7.374042 5.533762 8.457517 7.610651 1.108174 4.423595 9.584396 8.842212 9.759712 7.108345 2.154238 5.406429 6.682751 4.696304 6.104577 6.689531 4.382997 8.562853 7.010972 1.806145 0.000000 7.160165 2.987674 2.744018 4.095242 2.133681 7.358457 2.544787 6.292373 3.854651 5.031401 5.114877 6.549637 6.185544 7.591171 7.096844 5.025737 1.106396 8.912158 8.493241 9.315364 8.618932 6.405343 2.191375 9.002137 5.454664 4.442198 5.052328 3.858510 7.502895 6.586143 5.079538 5.012577 0.000000 7.398875 3.797531 3.468997 4.278158 2.088642 8.152414 3.807665 6.989689 4.635583 6.018740 6.472283 7.944851 6.994981 8.983475 8.484029 4.811391 1.107219 10.326840 9.893286 10.739425 9.309458 6.246922 2.150134 9.408791 6.363178 5.928815 6.431037 4.553231 8.851728 7.927519 4.940271 4.408548 1.801739 0.000000 8.122289 8.659409 8.168126 8.910710 9.423988 4.867177 8.163891 5.692981 6.924657 5.595415 4.734019 3.452160 5.246190 2.178079 3.918030 9.421163 10.102786 1.096160 3.439308 2.179841 5.050959 9.610614 10.215337 6.573493 5.863350 5.513315 4.778587 7.109936 2.505658 5.015308 8.891579 10.457260 9.743071 11.150228 0.000000 6.586281 9.363750 7.158790 7.348768 8.848284 5.336119 6.719896 7.006214 6.687593 5.366026 4.724898 3.451192 5.904523 3.916285 2.176419 8.179029 9.604147 3.438781 1.095978 2.179995 6.273175 7.989934 10.340978 7.456730 4.865386 4.837488 5.579533 7.423048 5.013897 2.503207 8.167420 9.221036 9.054180 10.428459 4.346928 0.000000 7.967517 9.995900 8.589118 9.010937 10.124220 5.598476 8.348187 7.106632 7.685772 6.249859 5.463720 3.944743 6.269973 3.443736 3.443753 9.658503 10.869239 2.181999 2.182300 1.095941 6.040389 9.558005 11.307810 7.432838 6.082049 5.949040 5.958514 8.174735 4.348899 4.348002 9.384526 10.739068 10.390728 11.821239 2.514209 2.513686 0.000000 5.526875 7.240137 6.592372 6.943890 7.365916 2.126121 7.517726 2.474964 4.943053 4.047999 4.631979 4.511610 2.579965 4.070593 5.406948 6.693825 8.466674 4.650724 5.855997 5.523978 1.104107 6.863246 8.439517 2.193575 4.447918 5.705665 4.606262 4.873614 3.745070 6.050410 5.821848 7.619827 8.648672 9.387588 4.796481 6.746138 6.227457 0.000000 4.988616 8.464811 7.033230 7.064034 8.103889 2.054625 7.826725 3.774433 5.584204 4.422640 5.020481 4.506161 3.265246 4.194392 4.944685 6.858827 9.305006 4.368725 5.092049 4.822715 1.101063 6.656996 9.536893 2.199678 4.388984 6.007340 5.353643 5.828335 4.325177 5.563461 6.191021 7.883496 9.393803 10.174795 4.621723 5.788755 5.362444 1.810865 0.000000 2.429084 7.992378 4.275824 2.566149 5.077123 5.871446 5.090609 6.616840 4.862074 5.157354 6.415667 7.101256 5.820604 8.270508 6.876391 2.176275 6.343430 9.111391 7.862487 8.930965 6.910293 1.099363 7.515110 6.542383 4.390699 6.268414 7.205068 5.661810 8.680419 6.149421 3.091732 2.601229 6.576649 6.439929 10.062009 7.970782 9.767308 7.718275 7.369879 0.000000 2.430247 8.061773 4.883170 3.387871 5.306692 5.678271 6.088468 6.198240 5.029227 5.419009 6.900314 7.640164 5.641095 8.615414 7.664635 2.173069 6.702807 9.496812 8.638985 9.509525 6.404776 1.101136 7.609720 5.677562 4.853586 6.995539 7.529173 5.598870 8.858415 7.140450 2.604079 2.447197 7.184173 6.817450 10.332621 8.892641 10.350379 7.177765 6.991415 1.814211 0.000000 7.795057 2.426138 4.228902 5.323944 2.644016 7.659332 5.044746 5.893512 4.452952 5.860391 6.353733 7.862650 6.351690 8.570528 8.767385 5.433286 2.183353 9.980137 10.148676 10.699710 8.522842 6.943067 1.099460 8.582104 6.549465 6.187591 5.949001 3.823990 8.142144 8.508597 5.020269 5.183688 3.110198 2.554892 10.613687 10.894743 11.792839 8.344050 9.516066 7.500629 7.343316 0.000000 8.882858 2.434358 4.741644 6.070498 3.411826 8.630205 4.991481 6.953195 5.255141 6.554487 6.661967 8.149352 7.298147 8.895976 8.998449 6.554910 2.177039 10.290347 10.378345 10.967963 9.631233 8.062803 1.101387 9.905951 7.246042 6.267297 6.211650 4.746269 8.504874 8.695228 6.313560 6.342140 2.567915 2.489344 10.943228 11.090970 12.055612 9.420832 10.548415 8.450166 8.617961 1.813403 0.000000 4.326854 7.350297 6.169302 6.054497 6.653997 2.802297 7.465342 2.922265 4.737415 4.374949 5.611875 5.946179 3.065668 6.015465 6.654366 5.306188 7.965841 6.766845 7.339006 7.393078 2.181846 5.337501 8.047228 1.102897 4.553249 6.484916 5.740985 4.697732 5.804439 6.939616 4.382175 6.079382 8.408383 8.681406 7.122414 8.065996 8.151941 2.511006 3.111771 6.344451 5.328324 7.702241 9.118304 0.000000 3.509970 8.491679 6.545709 6.089518 7.369821 2.702173 7.689814 4.034761 5.319241 4.651546 5.881493 5.905224 3.602592 6.084701 6.246067 5.405521 8.762940 6.577382 6.724230 6.882552 2.181702 4.962201 9.111113 1.103417 4.416444 6.688781 6.307706 5.605436 6.182651 6.467366 4.756367 6.300783 9.086397 9.434355 7.020709 7.262148 7.520066 3.107470 2.558194 5.812455 4.969878 8.878459 10.200169 1.794595 0.000000 5.255970 8.925770 7.710046 7.525188 8.361049 3.440224 8.879906 4.204406 6.254834 5.587597 6.621523 6.568726 4.211241 6.374127 7.144940 6.828473 9.669480 6.779613 7.507573 7.337714 2.168187 6.590078 9.758831 1.105831 5.639017 7.580306 6.798617 6.286821 6.236676 7.583336 6.007552 7.658251 10.038069 10.414191 6.954538 8.175179 7.895281 2.565955 2.534360 7.509045 6.532783 9.450820 10.818766 1.789844 1.792310 0.000000 0.2053406 0.1276858 0.1054832 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= 297 297 298 298 298 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20100 NPrTT= 98470 LenC2= 16689 LenP2D= 48783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.07D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 291 291 294 294 295 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2274.83268480920 -2274.74725953115 0.085425278046 -2275.18345353482 -0.436194003670 -2275.32674459981 -0.143291064989 -2275.43926800771 -0.112523407903 -2275.44508195690 -0.005813949185 -2275.44664417184 -0.001562214940 -2275.44706845265 -0.000424280812 -2275.44710860796 -0.000040155308 -2275.44686355105 0.000245056903 -2275.44686623095 -0.000002679893 -2275.44686579126 0.000000439689 -2275.44686843328 -0.000002642019 -2275.44686858190 -0.000000148626 -2275.44686858745 -0.000000005543 -2275.44686858766 -0.000000000215 -2275.44686858777 -0.000000000110 -2275.44686858766 0.000000000114 -2275.44686859 18 2.268650310282e+03 -1.101805067251e+04 3.649359597983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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. -7.81427097e-01 1.09390770e+00 -1.40520459e-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 43 44 45 46 17 17 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025622285 0.008134512 -0.009775990 0.033151543 -0.009015561 -0.018113469 0.002667385 0.083051696 -0.055177207 -0.000948428 0.010375156 0.021880326 -0.017874936 0.007253750 -0.004961259 0.008803452 -0.008949319 0.010867245 0.035870476 -0.113582471 0.043526183 -0.020546114 0.011023499 -0.065119286 -0.001072122 -0.008115280 -0.005174057 0.002523265 0.008737471 0.001874520 -0.009699045 -0.017258276 -0.002026127 -0.008967048 -0.001729096 -0.003025682 0.012647231 -0.017557616 0.062108275 -0.000192509 0.001979025 -0.003957534 -0.001796474 -0.000484362 0.004435655 -0.016695274 0.013248308 0.017510452 -0.027526674 -0.005464261 -0.004624081 0.006439926 0.002785954 -0.008367672 0.003975488 -0.003150106 0.009708094 0.009904666 -0.001168101 0.000548839 0.011209209 -0.002119504 -0.000667995 -0.023559263 0.006033876 0.025912558 -0.035450994 0.004907665 0.001684401 -0.002053715 0.010615665 -0.000255748 -0.006103861 0.000325886 -0.015717879 0.001475537 0.008296241 0.000284654 0.001487043 0.005306245 0.001980020 0.000191356 0.000555702 0.012184347 -0.002919843 0.000981696 -0.004065513 -0.003668391 -0.001431906 0.003136317 0.002371521 -0.001514539 0.002120700 0.004657887 0.004714365 -0.001899998 -0.000698760 0.004025047 -0.001731176 0.002991590 -0.003981110 -0.006140963 0.003305879 0.000830928 -0.004026456 0.002289583 -0.001897793 0.004100693 0.005648139 -0.000964026 0.000296836 0.000589365 0.001578868 0.000463231 0.001388392 0.005555200 -0.004650828 -0.005162262 0.003471385 -0.006219715 -0.000454065 -0.001378558 -0.001981131 -0.000872229 -0.006509917 0.003930057 0.002726396 0.000357156 0.002097241 -0.001248461 -0.000701528 -0.002571134 0.001052691 -0.000555974 0.003098354 0.004520164 0.003384009 -0.003498101 0.113582471 0.018105105 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2275.50654549673 -2275.50656332164 -0.000017824918 -2275.50656321892 0.000000102728 -2275.50656338028 -0.000000161366 -2275.50656340422 -0.000000023934 -2275.50656341069 -0.000000006478 -2275.50656341096 -0.000000000268 -2275.50656341104 -0.000000000077 -2275.50656341 8 2.266927365187e+03 -1.077325672587e+04 3.528159945763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.699016 -100.692380 -76.515220 -18.809910 -18.801529 -18.796539 -18.765355 -18.748078 -14.021055 -10.032356 -9.979673 -9.974932 -9.972077 -9.967153 -9.962447 -9.957548 -9.910805 -9.903649 -9.902058 -9.901317 -9.901014 -9.899723 -9.898435 -9.893894 -9.177602 -9.170942 -7.003349 -6.996751 -6.989882 -6.989455 -6.983164 -6.982800 -6.484311 -4.701314 -4.700299 -4.699651 -1.012961 -0.978387 -0.941871 -0.935351 -0.886601 -0.841976 -0.782683 -0.776830 -0.773035 -0.721940 -0.700263 -0.692587 -0.683100 -0.668595 -0.660513 -0.608910 -0.596531 -0.574539 -0.571841 -0.544001 -0.540208 -0.522784 -0.510678 -0.492422 -0.483540 -0.458675 -0.452589 -0.442929 -0.438733 -0.430869 -0.419697 -0.418368 -0.413207 -0.406008 -0.404617 -0.402829 -0.398130 -0.393848 -0.382851 -0.377600 -0.368357 -0.366079 -0.357386 -0.356002 -0.350013 -0.347932 -0.334346 -0.331661 -0.321616 -0.315829 -0.312158 -0.303774 -0.299159 -0.294067 -0.291362 -0.273825 -0.269972 -0.265782 -0.262587 -0.259240 -0.257344 -0.255261 -0.249942 -0.246602 -0.236160 -0.225878 -0.220569 -0.207871 -0.055350 -0.047643 -0.039300 -0.034583 -0.033675 -0.030947 -0.002352 0.040864 0.049694 0.055240 0.075925 0.086805 0.087894 0.090021 0.095296 0.099733 0.105635 0.106972 0.108409 0.113964 0.120082 0.123694 0.128239 0.135814 0.140939 0.146494 0.150066 0.151801 0.157720 0.162632 0.165559 0.167440 0.171166 0.173524 0.174064 0.176904 0.177872 0.181629 0.187514 0.195179 0.204474 0.207853 0.217562 0.230698 0.243448 0.248813 0.253236 0.254253 0.258482 0.263024 0.268086 0.273472 0.273733 0.281704 0.287792 0.293253 0.294539 0.296271 0.302197 0.306721 0.318563 0.323159 0.325165 0.331313 0.342570 0.346306 0.355740 0.362845 0.363179 0.371200 0.374085 0.389510 0.393964 0.400653 0.404452 0.407558 0.412170 0.419331 0.428324 0.438491 0.448606 0.466855 0.471607 0.477427 0.486874 0.494160 0.501465 0.515244 0.528711 0.534180 0.539444 0.561726 0.574413 0.581635 0.601823 0.608679 0.613035 0.631434 0.633091 0.645146 0.656088 0.666442 0.673969 0.687386 0.690382 0.701736 0.704669 0.713374 0.728576 0.737694 0.753153 0.764728 0.776959 0.781402 0.802299 0.813808 0.821315 0.827535 0.837337 0.848817 0.853554 0.865731 0.871848 0.885938 0.893932 0.903364 0.918227 0.926558 0.930167 0.939859 0.948745 0.962780 0.981223 0.998418 1.005431 1.023539 1.035508 1.051586 1.058743 1.064437 1.073284 1.082007 1.087288 1.091464 1.093414 1.101370 1.111645 1.119066 1.130116 1.139161 1.148312 1.175692 1.184535 1.199852 1.238220 1.244579 1.256896 1.266159 1.315586 1.353883 1.381258 1.469152 1.507686 1.539219 1.594067 1.704737 1.738695 1.772951 4.658820 4.714407 4.765872 5.896868 5.909117 5.910727 5.925667 5.929688 5.950504 6.274051 8.641670 8.658114 22.315380 22.423665 22.432788 22.452995 22.489942 22.541281 22.561069 22.570028 22.579208 22.615869 22.622608 22.655164 22.683248 22.695240 22.782733 31.481890 41.442229 41.494978 41.518110 41.536011 41.557606 166.636107 217.512550 217.530001 137.017159 137.017152 106.133484 29.115158 29.117908 29.117290 29.117063 29.118649 22.046598 15.956022 15.959515 15.959180 15.957617 15.957482 15.958061 15.959507 15.955612 15.955648 15.955973 15.955864 15.956333 15.954900 15.954801 15.956757 21.398402 21.398449 20.479871 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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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74383 1.22403 0.97402 1.01230 1.08340 0.92814 1.78243 1.80299 1.80182 0.22922 0.22773 0.22770 0.66138 0.92138 0.90761 0.57455 0.98709 0.96519 0.74383 1.22404 0.97396 1.01243 1.08284 0.92790 1.78733 1.80277 1.79720 0.22880 0.22780 0.22817 0.72400 0.91823 0.84779 0.66532 0.98001 0.88532 0.74223 1.22734 0.95394 1.02685 1.03556 0.22458 1.82842 1.83205 1.82862 0.16597 0.16405 0.16605 0.54061 0.59478 0.54097 0.29972 0.15146 0.28470 1.13244 0.85934 0.93898 0.96119 1.30121 0.98489 1.11236 0.51684 0.25869 0.42057 1.13241 0.85941 0.93464 0.95602 1.05302 1.11451 1.23733 0.34885 0.40827 0.48031 1.13242 0.85922 0.95389 0.90199 1.09333 1.11525 1.20325 0.26796 0.31695 0.40132 1.13273 0.85902 0.96707 1.00968 1.17816 0.94474 1.18856 0.49352 0.34757 0.48063 1.13253 0.85916 0.97493 0.85582 1.16402 1.16908 1.04408 0.40281 0.40112 0.24876 1.15918 0.83122 0.79945 0.84730 0.92153 1.17978 0.99989 0.21510 0.52747 0.32623 1.17437 0.81399 0.73343 0.60994 0.75456 0.87926 0.95593 -0.01490 0.04757 0.18038 1.17427 0.81406 0.72174 0.71835 0.88271 0.85799 0.93432 0.10068 0.14749 0.25020 1.17441 0.81399 0.75660 0.39319 0.89702 0.77338 0.90913 -0.16865 0.17500 -0.24595 1.17464 0.81385 0.80648 0.24975 0.77840 0.82360 0.83243 0.08769 0.09741 0.08813 1.17440 0.81405 0.75249 0.55678 0.91845 0.77141 0.92120 0.05335 0.24863 0.19719 1.17439 0.81404 0.75187 0.56128 0.92677 0.77075 0.91437 0.10298 0.23484 0.14162 1.17442 0.81421 0.74964 0.58837 0.94679 0.68553 0.95271 0.15192 0.01024 0.12043 1.17442 0.81425 0.74803 0.59076 0.87910 0.83520 0.86963 0.15187 0.11632 0.04345 1.17442 0.81415 0.75545 0.51972 0.92310 0.76326 0.91698 0.05636 0.23901 0.07002 1.17442 0.81415 0.75603 0.52085 0.91594 0.76300 0.92390 -0.00802 0.24062 0.12627 1.17442 0.81418 0.75495 0.53295 0.93511 0.76622 0.90102 0.13925 0.23307 -0.00899 1.17445 0.81418 0.75187 0.60989 0.88443 0.76352 0.92412 0.14713 0.03888 0.15029 1.17445 0.81411 0.73548 0.76782 0.69374 0.96508 0.93453 0.07355 0.21675 0.17986 1.17446 0.81413 0.73824 0.75443 0.76222 0.97882 0.84955 0.11700 0.25443 0.09530 1.17422 0.81439 0.72766 0.67684 0.92046 0.86608 0.93274 0.20799 0.12583 0.21959 0.50918 0.19538 0.50704 0.22308 0.51137 0.26301 0.47231 0.14458 0.51593 0.25039 0.51529 0.24411 0.50641 0.24251 0.51038 0.25734 0.50467 0.22898 0.51067 0.25976 0.51645 0.25983 0.51619 0.25965 0.51613 0.25742 0.51064 0.25748 0.51531 0.25384 0.50613 0.20822 0.50806 0.23723 0.50765 0.21264 0.50728 0.23142 0.50877 0.24645 0.50744 0.25546 0.50703 0.27712 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 43 44 45 46 Cl Cl P O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.054832 -0.057733 1.392095 -0.486502 -0.524781 -0.245574 -0.601681 -0.252304 -0.807148 -0.134540 -0.601806 0.521884 0.247612 -0.407956 -0.392901 -0.194281 -0.223028 -0.232474 -0.227159 -0.242174 -0.258734 -0.555377 -0.538586 -0.665810 0.295444 0.269881 0.225624 0.383113 0.233687 0.240598 0.251082 0.232285 0.266349 0.229567 0.223725 0.224168 0.226454 0.231881 0.230851 0.285649 0.254706 0.279707 0.261294 0.244776 0.237094 0.215854 0.00000 -9.65133405e-01 1.42608005e+00 -1.19469851e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4531 3.6247 -0.3037 4.3873 -124.1011 -162.6113 -167.9542 -0.1160 -2.5265 6.8720 27.4544 -11.0558 -16.3987 -0.1160 -2.5265 6.8720 -21.4933 92.3065 23.3221 21.1692 -6.1858 -36.2499 36.8571 20.3668 0.5917 -53.8510 -6791.2608 -3499.1861 -2984.5293 68.1337 162.3426 -55.2956 -479.0013 -133.2126 -440.1718 -1806.6900 -1734.5137 -1074.3556 -102.4937 -28.7377 -175.6242 0 -2275.5065634 8.182E-9 6.23E-6 20.4117091,-8.219704,-12.1920051,-0.086215,-1.8783821,5.109132 C01 [X(C15H22Cl2N1O5P1)] -0.9651334 1.42608 -0.1194699 @ 0.000009662 0.000000306 0.000000447 0.000005598 0.000000711 0.000000775 -0.000006142 -0.000005869 -0.000010671 0.000006316 -0.000002738 0.000013303 0.000000620 -0.000011464 0.000015261 0.000008553 0.000014081 -0.000001388 -0.000002304 0.000006000 0.000002046 0.000003953 -0.000000826 0.000006542 0.000010723 -0.000006157 -0.000001292 -0.000015149 0.000023230 -0.000000744 0.000014873 -0.000006993 -0.000001138 -0.000005114 -0.000003922 -0.000005885 -0.000018028 -0.000008848 -0.000011418 -0.000001123 0.000001292 -0.000001228 -0.000000986 -0.000004165 -0.000004567 0.000003168 0.000012679 0.000001102 0.000009660 0.000018709 0.000006137 -0.000003796 -0.000000819 -0.000007313 0.000002711 -0.000001311 -0.000005992 -0.000001401 -0.000002067 -0.000005008 -0.000001673 -0.000013444 0.000000989 -0.000007193 -0.000004143 0.000003644 -0.000018564 0.000002325 0.000009529 0.000001386 -0.000000969 0.000001902 0.000003988 -0.000001741 -0.000000520 -0.000001868 0.000000760 0.000001312 -0.000005229 -0.000002681 -0.000001606 -0.000003378 -0.000000930 0.000001376 -0.000002704 -0.000000542 -0.000004558 0.000001158 -0.000000257 -0.000003237 0.000001410 0.000000577 0.000003861 0.000003007 -0.000000397 0.000005159 -0.000003254 -0.000001519 0.000002909 -0.000000458 0.000000524 0.000007995 -0.000003084 -0.000001598 -0.000006524 0.000001653 -0.000001810 -0.000006114 -0.000000569 -0.000002109 -0.000008031 -0.000001218 0.000002581 -0.000003741 0.000000691 -0.000000498 -0.000003575 0.000007968 0.000000651 0.000003058 0.000007235 0.000001576 0.000002444 -0.000000561 0.000001251 0.000006441 -0.000002340 0.000001522 0.000005907 0.000000064 -0.000000139 0.000000012 0.000002461 0.000000093 -0.000003189 -0.000000722 -0.000000913 -0.000004412 376.0439609999998 AuxInfo=1/0/N:24,21,20,18,19,14,15,22,23,16,17,11,12,10,13,1,2,9,8,7,6,4,5,3/E:(4,5)(6,7)(8,9)(10,11)(16,17)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,15.3,19.1,20.1,24.4/rA:46ClClP4OOOO1O1NCCC3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s3;s9;s10;s11;s6s8s10;s12;s12;s4;s5;s14;s15;s18s19;s6;s1s16;s2s17;s21;s10;s11;s11;s9;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000294587 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C15H22Cl2NO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.0439609999998 0 1 AuxInfo=1/0/N:24,21,20,18,19,14,15,22,23,16,17,11,12,10,13,1,2,9,8,7,6,4,5,3/E:(4,5)(6,7)(8,9)(10,11)(16,17)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,15.3,19.1,20.1,24.4/rA:46ClClP4OOOO1O1NCCC3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s3;s9;s10;s11;s6s8s10;s12;s12;s4;s5;s14;s15;s18s19;s6;s1s16;s2s17;s21;s10;s11;s11;s9;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15642.inp" -scrdir="/scratch/" chk=000294587-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 000294587 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 35 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000232 0.000070 0.075830 0.025424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.057218e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2702.6628693074 308 700 308 104 104 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 46 46 46 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 0 0 0 0 376.0439609999998 AuxInfo=1/0/N:24,21,20,18,19,14,15,22,23,16,17,11,12,10,13,1,2,9,8,7,6,4,5,3/E:(4,5)(6,7)(8,9)(10,11)(16,17)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,15.3,19.1,20.1,24.4/rA:46ClClP4OOOO1O1NCCC3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s3;s9;s10;s11;s6s8s10;s12;s12;s4;s5;s14;s15;s18s19;s6;s1s16;s2s17;s21;s10;s11;s11;s9;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.759795 0.000000 4.449192 3.949098 0.000000 3.292868 5.541539 1.730634 0.000000 5.542026 3.225182 1.745259 2.724722 0.000000 3.722101 6.657649 4.982464 5.135149 6.091250 0.000000 5.422728 4.377328 1.588213 2.720513 2.824716 5.816764 0.000000 4.974570 4.837463 4.504511 5.201110 5.030697 2.335325 5.551988 0.000000 4.146402 3.700056 1.714971 2.748517 2.633682 3.548528 2.874480 2.793671 0.000000 3.864546 4.749335 2.791305 3.486553 4.066519 2.403979 3.486700 2.461063 1.476780 0.000000 5.238132 4.708191 3.494351 4.557019 4.791185 3.290728 3.545243 3.262274 2.525967 1.573439 0.000000 5.624381 6.143809 4.835417 5.628100 6.254686 3.259652 4.740675 3.972478 3.883648 2.588568 1.519096 0.000000 4.059047 5.289196 4.029997 4.539998 4.962926 1.377989 4.954692 1.256551 2.411412 1.529954 2.551561 3.114093 0.000000 6.554220 6.689540 6.009878 6.858165 7.270006 3.497377 6.026685 4.077151 4.817690 3.534724 2.557262 1.417948 3.495896 0.000000 5.506862 7.202890 5.239931 5.728223 6.853642 3.866468 4.926282 5.100171 4.628400 3.332337 2.549547 1.419036 4.045893 2.439362 0.000000 2.822495 6.021365 2.776098 1.477761 3.177774 5.083627 4.091079 5.082063 3.202364 3.977250 5.344668 6.379844 4.580366 7.458494 6.588033 0.000000 6.955901 2.817629 2.772669 3.953933 1.476899 7.285312 3.159129 6.049181 3.742884 5.105257 5.467384 6.959891 6.076877 7.946092 7.592082 4.583097 0.000000 7.270477 8.092750 7.256812 7.954381 8.604930 4.257446 7.192500 5.246592 6.119554 4.750402 3.858150 2.462271 4.615379 1.413328 2.821906 8.541705 9.305766 0.000000 6.337578 8.521886 6.630194 6.999431 8.253825 4.563276 6.296068 6.075223 5.969417 4.599290 3.851575 2.461338 5.043187 2.820326 1.412204 7.789190 9.003532 2.444407 0.000000 7.175353 8.917792 7.526449 8.019125 9.042399 4.737608 7.311471 6.141475 6.612090 5.190340 4.367783 2.848808 5.286486 2.449443 2.450148 8.691159 9.780432 1.413999 1.414767 0.000000 4.614338 7.575312 6.319397 6.421850 7.237097 1.499892 7.257175 2.794194 4.789386 3.804784 4.596365 4.416467 2.455595 4.228939 5.068610 6.130547 8.446428 4.736235 5.497721 5.349700 0.000000 1.888532 7.437643 3.985442 2.423751 4.668307 5.153894 5.083945 5.745759 4.255289 4.599392 6.005345 6.754140 5.054811 7.820183 6.722792 1.518087 6.053403 8.719986 7.746323 8.689189 6.097007 0.000000 7.836210 1.889369 3.830129 5.145686 2.444267 7.612437 4.336804 5.964858 4.239269 5.589721 5.858964 7.370350 6.291435 8.139276 8.228609 5.552694 1.520357 9.543199 9.618531 10.213460 8.606635 7.062616 0.000000 4.290157 8.051870 6.624182 6.440411 7.339626 2.485366 7.787251 3.379479 5.199927 4.538013 5.659778 5.712881 3.228354 5.696674 6.281546 5.807767 8.663021 6.246372 6.782226 6.768164 1.530754 5.627095 8.835931 0.000000 3.042918 5.657707 2.924393 3.103831 4.431261 2.449579 3.518916 3.292673 2.118841 1.103590 2.204780 2.805643 2.152465 3.920132 3.063158 3.644757 5.564684 4.927937 4.273909 5.076311 3.936137 3.959083 6.276228 4.561085 0.000000 5.485315 4.595201 3.070942 4.239241 4.463234 4.213951 2.682325 4.180030 2.684108 2.157091 1.106597 2.173116 3.470177 3.386269 2.746908 5.283406 4.971317 4.575753 4.123046 4.873741 5.600593 6.014903 5.547929 6.574112 2.529073 0.000000 6.035826 4.044498 3.882745 5.181441 4.843101 3.729087 4.015053 3.027275 2.753692 2.180317 1.106073 2.176953 2.752402 2.685467 3.445875 5.875336 5.357421 4.087174 4.622416 4.882190 4.824214 6.701103 5.463551 5.905622 3.094822 1.785038 0.000000 4.920246 2.975213 2.372402 3.545993 2.640354 3.897830 3.521693 2.467788 1.027454 2.138085 2.947138 4.346189 2.580528 5.055711 5.304406 3.787835 3.595608 6.419331 6.615560 7.097708 4.927851 4.957422 3.717846 5.306070 3.005466 3.231679 2.775748 0.000000 6.958925 6.181728 6.115849 7.115422 7.159036 3.638515 6.272654 3.615753 4.765872 3.668525 2.760863 2.177327 3.379818 1.097638 3.434454 7.618609 7.777712 2.178298 3.917947 3.442573 4.176346 8.123517 7.768437 5.618065 4.310356 3.690303 2.451200 4.776242 0.000000 5.098310 7.135629 4.691258 5.034766 6.388404 4.255642 4.230919 5.460505 4.422193 3.317495 2.749279 2.179089 4.340062 3.434630 1.097363 6.027254 7.121741 3.919211 2.176839 3.442718 5.601755 6.135128 7.935236 6.639963 2.819812 2.576745 3.782992 5.236799 4.341947 0.000000 2.922301 5.494572 2.821465 2.138241 3.071377 4.426030 4.333396 4.139628 2.666531 3.487896 4.954029 6.028018 3.810365 6.959909 6.445936 1.106764 4.545613 8.090694 7.649666 8.399621 5.356827 2.182122 5.246256 5.000859 3.390966 5.088021 5.344982 3.061409 6.992443 6.056308 0.000000 3.796063 6.203542 3.278682 2.102360 3.152748 6.122739 4.545004 5.889094 3.956201 4.937053 6.245528 7.374042 5.533762 8.457518 7.610651 1.108174 4.423595 9.584396 8.842212 9.759712 7.108345 2.154238 5.406429 6.682750 4.696303 6.104578 6.689530 4.382996 8.562852 7.010973 1.806144 0.000000 7.160166 2.987674 2.744019 4.095243 2.133682 7.358458 2.544787 6.292373 3.854652 5.031401 5.114878 6.549638 6.185545 7.591172 7.096844 5.025737 1.106396 8.912159 8.493242 9.315365 8.618933 6.405343 2.191375 9.002137 5.454664 4.442199 5.052328 3.858510 7.502895 6.586144 5.079538 5.012578 0.000000 7.398875 3.797531 3.468997 4.278157 2.088643 8.152415 3.807665 6.989689 4.635583 6.018740 6.472283 7.944851 6.994981 8.983475 8.484028 4.811391 1.107219 10.326840 9.893286 10.739425 9.309458 6.246921 2.150134 9.408790 6.363178 5.928815 6.431036 4.553231 8.851728 7.927519 4.940270 4.408548 1.801739 0.000000 8.122290 8.659410 8.168126 8.910710 9.423988 4.867177 8.163892 5.692981 6.924657 5.595415 4.734020 3.452160 5.246190 2.178079 3.918031 9.421164 10.102787 1.096160 3.439308 2.179840 5.050959 9.610614 10.215338 6.573493 5.863351 5.513315 4.778588 7.109937 2.505659 5.015308 8.891580 10.457260 9.743072 11.150229 0.000000 6.586282 9.363750 7.158790 7.348768 8.848283 5.336120 6.719896 7.006214 6.687593 5.366026 4.724898 3.451192 5.904523 3.916286 2.176419 8.179029 9.604147 3.438781 1.095978 2.179995 6.273176 7.989934 10.340978 7.456730 4.865386 4.837487 5.579534 7.423048 5.013898 2.503207 8.167420 9.221036 9.054180 10.428459 4.346928 0.000000 7.967518 9.995901 8.589118 9.010938 10.124220 5.598476 8.348188 7.106632 7.685772 6.249859 5.463720 3.944743 6.269973 3.443736 3.443753 9.658504 10.869239 2.181998 2.182300 1.095941 6.040389 9.558005 11.307810 7.432838 6.082050 5.949040 5.958514 8.174735 4.348900 4.348003 9.384526 10.739068 10.390729 11.821239 2.514208 2.513686 0.000000 5.526876 7.240137 6.592372 6.943890 7.365915 2.126121 7.517726 2.474964 4.943052 4.047999 4.631979 4.511610 2.579965 4.070593 5.406947 6.693825 8.466674 4.650724 5.855997 5.523978 1.104106 6.863245 8.439517 2.193574 4.447918 5.705665 4.606262 4.873614 3.745070 6.050410 5.821847 7.619826 8.648673 9.387588 4.796481 6.746138 6.227457 0.000000 4.988616 8.464811 7.033230 7.064034 8.103889 2.054625 7.826725 3.774433 5.584203 4.422639 5.020481 4.506161 3.265245 4.194392 4.944685 6.858827 9.305006 4.368725 5.092049 4.822716 1.101063 6.656996 9.536893 2.199678 4.388984 6.007340 5.353643 5.828335 4.325178 5.563461 6.191021 7.883495 9.393804 10.174795 4.621723 5.788756 5.362444 1.810865 0.000000 2.429083 7.992377 4.275824 2.566149 5.077122 5.871447 5.090608 6.616840 4.862073 5.157354 6.415667 7.101256 5.820604 8.270508 6.876391 2.176275 6.343430 9.111391 7.862486 8.930965 6.910293 1.099363 7.515110 6.542383 4.390698 6.268413 7.205068 5.661810 8.680419 6.149420 3.091732 2.601229 6.576649 6.439928 10.062009 7.970782 9.767309 7.718274 7.369879 0.000000 2.430247 8.061772 4.883170 3.387871 5.306692 5.678272 6.088468 6.198240 5.029227 5.419008 6.900314 7.640164 5.641095 8.615414 7.664634 2.173069 6.702806 9.496812 8.638985 9.509525 6.404776 1.101136 7.609720 5.677562 4.853585 6.995538 7.529172 5.598869 8.858415 7.140450 2.604078 2.447197 7.184173 6.817449 10.332621 8.892641 10.350379 7.177765 6.991415 1.814212 0.000000 7.795057 2.426138 4.228902 5.323944 2.644016 7.659333 5.044747 5.893511 4.452952 5.860392 6.353733 7.862651 6.351690 8.570529 8.767385 5.433286 2.183354 9.980137 10.148677 10.699710 8.522842 6.943067 1.099461 8.582103 6.549465 6.187592 5.949000 3.823989 8.142144 8.508598 5.020269 5.183688 3.110198 2.554892 10.613688 10.894743 11.792839 8.344050 9.516066 7.500629 7.343316 0.000000 8.882858 2.434357 4.741645 6.070498 3.411826 8.630205 4.991481 6.953194 5.255142 6.554487 6.661967 8.149352 7.298147 8.895976 8.998449 6.554910 2.177039 10.290347 10.378345 10.967963 9.631233 8.062803 1.101387 9.905950 7.246042 6.267297 6.211650 4.746268 8.504873 8.695229 6.313559 6.342140 2.567914 2.489345 10.943228 11.090970 12.055612 9.420832 10.548415 8.450166 8.617960 1.813403 0.000000 4.326855 7.350298 6.169302 6.054497 6.653996 2.802297 7.465342 2.922265 4.737415 4.374950 5.611875 5.946180 3.065668 6.015465 6.654366 5.306189 7.965842 6.766845 7.339006 7.393078 2.181846 5.337501 8.047228 1.102896 4.553249 6.484917 5.740985 4.697732 5.804439 6.939616 4.382175 6.079381 8.408384 8.681406 7.122414 8.065997 8.151942 2.511005 3.111771 6.344451 5.328324 7.702241 9.118304 0.000000 3.509971 8.491680 6.545710 6.089519 7.369821 2.702173 7.689815 4.034761 5.319241 4.651547 5.881493 5.905224 3.602592 6.084701 6.246066 5.405522 8.762941 6.577381 6.724230 6.882551 2.181702 4.962202 9.111114 1.103417 4.416444 6.688781 6.307706 5.605436 6.182651 6.467366 4.756368 6.300783 9.086399 9.434355 7.020709 7.262149 7.520067 3.107469 2.558193 5.812456 4.969878 8.878460 10.200169 1.794595 0.000000 5.255970 8.925770 7.710046 7.525188 8.361048 3.440224 8.879906 4.204407 6.254833 5.587597 6.621523 6.568726 4.211241 6.374127 7.144940 6.828473 9.669480 6.779613 7.507573 7.337714 2.168187 6.590078 9.758831 1.105831 5.639017 7.580306 6.798617 6.286821 6.236676 7.583336 6.007552 7.658250 10.038069 10.414191 6.954538 8.175179 7.895281 2.565955 2.534359 7.509045 6.532783 9.450820 10.818766 1.789843 1.792309 0.000000 C15H22Cl2NO5P 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 0 0 0 0 376.0439609999998 AuxInfo=1/0/N:24,21,20,18,19,14,15,22,23,16,17,11,12,10,13,1,2,9,8,7,6,4,5,3/E:(4,5)(6,7)(8,9)(10,11)(16,17)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,15.3,19.1,20.1,24.4/rA:46ClClP4OOOO1O1NCCC3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s3;s9;s10;s11;s6s8s10;s12;s12;s4;s5;s14;s15;s18s19;s6;s1s16;s2s17;s21;s10;s11;s11;s9;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2053406 0.1276858 0.1054832 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= 20100 NPrTT= 98470 LenC2= 16689 LenP2D= 48783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.07D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 290 292 292 294 294 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2274.88703691373 -2274.55811064124 0.328926272490 -2275.05715632714 -0.499045685905 -2275.37483390033 -0.317677573192 -2275.49094559708 -0.116111696743 -2275.50251928151 -0.011573684431 -2275.50534192707 -0.002822645565 -2275.50579064463 -0.000448717556 -2275.50596148972 -0.000170845095 -2275.50653516076 -0.000573671036 -2275.50652682607 0.000008334690 -2275.50653974895 -0.000012922879 -2275.50654017068 -0.000000421736 -2275.50654085570 -0.000000685020 -2275.50654088326 -0.000000027556 -2275.50654088405 -0.000000000793 -2275.50654088420 -0.000000000149 -2275.50654088429 -0.000000000089 -2275.50654088429 -0.000000000002 -2275.50654088 19 2.266927625470e+03 -1.077325709556e+04 3.528160059904e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 939524096 MDV= 939328471 LenX= 939328471 LenY= 939233166 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523324 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= 720000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 3.71D+02 6.28D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 1.18D+02 2.19D+00. 138 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 4.69D-01 6.75D-02. 138 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 1.34D-04 7.56D-04. 96 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 3.13D-08 1.71D-05. 9 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 3.76D-12 1.59D-07. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 1.29D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 660 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.276 6.651 192.562 -1.823 -8.849 193.668 451.371 15.294 304.656 7.699 -37.258 381.122 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7075.300S 2018-04-17T12:51:20.000+02:00 -100.69905 -100.69237 -76.51521 -18.80991 -18.80153 -18.79653 -18.76535 -18.74807 -14.02104 -10.03236 -9.97968 -9.97492 -9.97209 -9.96715 -9.96244 -9.95754 -9.91080 -9.90364 -9.90205 -9.90131 -9.90101 -9.89972 -9.89843 -9.89389 -9.17764 -9.17094 -7.00338 -6.99674 -6.98992 -6.98949 -6.98316 -6.98279 -6.48430 -4.70131 -4.70029 -4.69964 -1.01296 -0.97839 -0.94187 -0.93535 -0.88660 -0.84197 -0.78270 -0.77683 -0.77303 -0.72194 -0.70026 -0.69259 -0.68310 -0.66859 -0.66051 -0.60891 -0.59653 -0.57453 -0.57184 -0.54400 -0.54021 -0.52278 -0.51067 -0.49242 -0.48354 -0.45867 -0.45259 -0.44294 -0.43873 -0.43087 -0.41970 -0.41837 -0.41320 -0.40601 -0.40462 -0.40283 -0.39813 -0.39384 -0.38285 -0.37760 -0.36836 -0.36608 -0.35738 -0.35601 -0.35001 -0.34793 -0.33435 -0.33166 -0.32161 -0.31583 -0.31215 -0.30377 -0.29916 -0.29407 -0.29136 -0.27383 -0.26998 -0.26578 -0.26260 -0.25924 -0.25734 -0.25526 -0.24994 -0.24660 -0.23616 -0.22587 -0.22057 -0.20787 -0.05535 -0.04765 -0.03931 -0.03457 -0.03367 -0.03094 -0.00235 0.04091 0.04970 0.05524 0.07596 0.08680 0.08789 0.09004 0.09530 0.09974 0.10564 0.10699 0.10842 0.11397 0.12009 0.12369 0.12824 0.13583 0.14093 0.14649 0.15007 0.15180 0.15772 0.16263 0.16556 0.16744 0.17117 0.17354 0.17407 0.17691 0.17789 0.18163 0.18753 0.19519 0.20448 0.20786 0.21759 0.23073 0.24345 0.24881 0.25326 0.25426 0.25849 0.26303 0.26809 0.27348 0.27378 0.28174 0.28779 0.29327 0.29453 0.29631 0.30219 0.30677 0.31857 0.32316 0.32519 0.33132 0.34258 0.34632 0.35574 0.36285 0.36316 0.37120 0.37410 0.38951 0.39398 0.40072 0.40450 0.40758 0.41221 0.41937 0.42833 0.43849 0.44862 0.46690 0.47164 0.47744 0.48693 0.49419 0.50150 0.51526 0.52873 0.53416 0.53945 0.56171 0.57439 0.58165 0.60180 0.60869 0.61303 0.63143 0.63308 0.64514 0.65608 0.66639 0.67396 0.68737 0.69038 0.70171 0.70465 0.71336 0.72857 0.73772 0.75313 0.76472 0.77699 0.78143 0.80231 0.81380 0.82132 0.82753 0.83732 0.84882 0.85357 0.86574 0.87185 0.88592 0.89393 0.90337 0.91823 0.92656 0.93016 0.93986 0.94877 0.96276 0.98123 0.99841 1.00544 1.02352 1.03551 1.05156 1.05873 1.06444 1.07328 1.08200 1.08729 1.09146 1.09342 1.10138 1.11167 1.11907 1.13010 1.13916 1.14832 1.17571 1.18455 1.19985 1.23823 1.24457 1.25691 1.26617 1.31560 1.35392 1.38129 1.46919 1.50771 1.53921 1.59406 1.70471 1.73872 1.77295 4.65885 4.71442 4.76590 5.89681 5.90912 5.91072 5.92566 5.92964 5.95050 6.27406 8.64164 8.65812 22.31538 22.42366 22.43278 22.45300 22.48995 22.54128 22.56107 22.57002 22.57921 22.61588 22.62261 22.65517 22.68325 22.69525 22.78274 31.48190 41.44223 41.49499 41.51811 41.53602 41.55761 166.63612 217.51251 217.53001 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 43 44 45 46 Cl Cl P O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.054778 -0.057816 1.392446 -0.486438 -0.524816 -0.245555 -0.601814 -0.252215 -0.807321 -0.134540 -0.601414 0.522070 0.247391 -0.408270 -0.393000 -0.194230 -0.223169 -0.232450 -0.227143 -0.242150 -0.258655 -0.555428 -0.538489 -0.665724 0.295402 0.269783 0.225505 0.383088 0.233778 0.240605 0.251085 0.232281 0.266313 0.229595 0.223735 0.224166 0.226427 0.231897 0.230817 0.285650 0.254713 0.279700 0.261294 0.244770 0.237068 0.215835 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 Cl Cl P O O O O O N C C C C C C C C C C C C C C C -0.054778 -0.057816 1.392446 -0.486438 -0.524816 -0.245555 -0.601814 -0.252215 -0.424234 0.160862 -0.106126 0.522070 0.247391 -0.174492 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