Gaussian 09 GINC-KIMIK2072 CBGUSER 000282594 EM64L-G09RevD.01 30-Mar-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 313.6504999999998 0 1 AuxInfo=1/0/N:17,11,9,10,23,22,7,8,21,20,13,6,18,16,15,12,19,14,1,5,2,4,3/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:41ClO1O1O1NCCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s5;s2s5;s3s12;s1s12;s14;s13;s16;s4s15s18;s16;s18;s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23724.inp" -scrdir="/scratch/" chk=000282594.chk nprocshared=4 mem=3GB #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 000282594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 16 16 17 17 17 18 18 20 20 21 21 22 22 23 15 13 14 19 6 12 13 7 8 24 9 25 26 10 27 28 11 29 30 11 31 32 33 34 14 15 17 16 19 18 20 35 36 37 19 21 22 38 23 39 23 40 41 1.6992 1.2154 1.2086 1.2078 1.5116 1.4277 1.4203 1.5404 1.5394 1.1217 1.5337 1.1125 1.1042 1.5332 1.1081 1.1107 1.5359 1.1066 1.1064 1.5359 1.1065 1.1066 1.1052 1.1081 1.5203 1.3485 1.5005 1.4956 1.5006 1.4077 1.3981 1.0968 1.1036 1.0996 1.4941 1.3976 1.4024 1.0951 1.4024 1.0951 1.3945 1.0912 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 5 5 5 7 7 8 6 6 6 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 11 11 31 9 9 9 10 10 33 5 5 14 2 2 5 3 3 12 1 1 12 14 14 18 13 13 13 35 35 36 16 16 19 4 4 15 16 16 22 18 18 23 20 20 23 21 21 22 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 13 13 7 8 24 8 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 14 15 15 5 17 17 12 16 16 12 19 19 18 20 20 35 36 37 36 37 37 19 21 21 15 18 18 22 38 38 23 39 39 23 40 40 22 41 41 115.7384 122.0188 122.1556 109.7593 110.3177 107.1245 111.449 109.0248 109.055 109.6518 109.6476 110.6541 109.9518 110.8543 106.0211 109.7835 110.071 109.8669 110.8683 110.0214 106.1716 111.2333 109.514 110.1623 109.8185 109.9572 106.0211 111.2922 110.1041 109.5058 109.9832 109.8403 105.9756 111.5641 109.9997 109.4597 110.0105 109.4583 106.2017 116.4553 122.593 120.9422 119.553 123.3375 117.104 121.8033 122.0945 116.0989 122.1583 113.9156 123.9256 121.6864 118.5515 119.7612 113.1247 109.5566 112.1403 107.0344 108.1668 106.483 121.2539 119.9877 118.7584 121.1898 123.1984 115.6104 120.0897 119.4664 120.4437 120.0093 119.493 120.4977 120.0921 119.6709 120.237 120.0595 119.6841 120.2563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 12 12 12 13 13 13 6 6 13 13 6 6 12 12 5 5 5 8 8 8 24 24 24 5 5 5 7 7 7 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 5 5 15 15 5 5 14 14 2 2 2 5 5 5 3 3 12 12 1 1 12 12 14 14 20 20 14 14 18 18 16 16 21 21 16 16 19 19 16 16 38 38 18 18 39 39 20 20 40 40 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 6 6 6 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 8 24 7 8 24 14 15 14 15 2 17 2 17 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 11 31 32 11 31 32 11 31 32 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 3 16 3 16 1 19 1 19 35 36 37 35 36 37 18 20 18 20 4 18 4 18 19 21 19 21 22 38 22 38 4 15 4 15 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 41 120.3279 -116.4878 2.091 -62.9982 60.1861 178.7649 69.2386 -109.6529 -107.4302 73.6782 6.2801 -172.8951 -177.2592 3.5656 -179.354 59.8337 -56.7665 58.1302 -62.6821 -179.2824 -62.3012 176.8865 60.2863 179.7989 57.4912 -59.0802 -58.0067 179.6856 63.1142 62.4069 -59.9008 -176.4723 -56.2327 -177.8066 65.9585 64.3953 -57.1786 -173.4135 -178.7012 59.7249 -56.51 55.9521 -66.2718 177.5866 177.7849 55.561 -60.5806 -65.0756 172.7004 56.5588 55.3925 177.7635 -65.9082 176.7887 -60.8403 55.4879 -66.9174 55.4535 171.7818 -55.2254 -177.5902 66.0762 67.0685 -55.2963 -171.63 -176.665 60.9702 -55.3634 6.3075 -174.3323 -174.7813 4.5788 0.5416 -179.7174 -178.3013 1.4396 -128.861 -9.5375 108.4712 50.2802 169.6037 -72.3877 173.8671 -5.7705 -5.4911 174.8714 -6.2691 173.3073 173.9708 -6.4528 0.4502 -179.5611 -179.9166 0.0721 179.7684 -0.0899 0.1237 -179.7346 -175.0486 5.3844 4.9626 -174.6044 -0.2093 179.7547 179.7797 -0.2564 -0.1827 179.9063 179.6742 -0.2368 0.1508 -179.894 -179.8128 0.1424 0.0453 -179.9096 179.9558 0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 80736 LenC2= 13930 LenP2D= 43879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.56D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00470 0.00494 0.00584 0.00591 0.00699 0.01037 0.01131 0.01512 0.01632 0.01671 0.01756 0.01815 0.01871 0.01948 0.02071 0.02084 0.02085 0.02105 0.02110 0.02127 0.02158 0.03528 0.03738 0.04005 0.04095 0.04140 0.04327 0.04450 0.04773 0.04816 0.04898 0.05449 0.05519 0.05615 0.05901 0.06121 0.06662 0.07132 0.07539 0.07763 0.07824 0.08016 0.08116 0.08154 0.08306 0.08731 0.11959 0.12023 0.14846 0.15356 0.15811 0.15875 0.15996 0.16000 0.16004 0.16005 0.16136 0.20002 0.21183 0.21998 0.22581 0.23109 0.24138 0.24479 0.24832 0.24973 0.24996 0.25016 0.25096 0.25405 0.26112 0.27355 0.27482 0.27858 0.28471 0.28774 0.29009 0.29807 0.30393 0.31099 0.31732 0.31844 0.32265 0.32330 0.32652 0.32788 0.32812 0.32944 0.32967 0.32977 0.33021 0.33097 0.33134 0.33304 0.33346 0.33784 0.33919 0.34225 0.34227 0.34485 0.34672 0.34761 0.36483 0.40172 0.41457 0.41592 0.42529 0.44678 0.45614 0.45772 0.46221 0.47561 0.57179 0.80236 0.97276 1.00434 RFO step: Lambda=-2.14134220D-07. 1 2 0.00098671 0.00000063 0.00000049 0.00000030 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.41091 2.38861 2.39749 2.39633 2.86602 2.67887 2.67555 2.93304 2.92112 2.09516 2.92734 2.08706 2.09193 2.92799 2.08690 2.08557 2.92341 2.09194 2.09874 2.92385 2.09852 2.09160 2.09242 2.09563 2.86091 2.61446 2.88095 2.81799 2.82149 2.68620 2.67590 2.08425 2.08003 2.08770 2.82614 2.67436 2.66493 2.06815 2.66550 2.06789 2.67849 2.06896 2.06908 2.04147 2.10284 2.13851 1.93060 1.97914 1.83216 1.95914 1.87907 1.87558 1.92075 1.89834 1.91582 1.92054 1.92872 1.87898 1.91705 1.90143 1.91139 1.93118 1.91107 1.89143 1.94456 1.90822 1.91370 1.92756 1.90535 1.86263 1.94572 1.91509 1.90737 1.90688 1.92510 1.86180 1.93706 1.92231 1.90489 1.92411 1.90569 1.86831 2.04115 2.16204 2.07998 2.11163 2.11828 2.05205 2.09249 2.12478 2.06562 2.11599 2.00251 2.16416 2.10841 2.08315 2.09151 1.96994 1.87388 1.93154 1.91059 1.89353 1.88241 2.11351 2.09309 2.07655 2.12391 2.12557 2.03340 2.09521 2.06769 2.12027 2.09432 2.06664 2.12222 2.09571 2.09390 2.09358 2.09652 2.09295 2.09371 1.87091 -2.19352 -0.15125 -1.24212 0.97664 3.01890 1.13447 -2.00119 -2.03632 1.11121 0.13108 -2.95796 -2.98032 0.21383 -3.07146 1.10660 -0.94506 0.98197 -1.12316 3.10838 -1.07873 3.09933 1.04767 3.09473 0.97686 -1.08909 -0.98473 -3.10260 1.11463 1.07804 -1.03983 -3.10578 -0.96696 -3.10246 1.14428 1.12474 -1.01076 -3.04720 -3.08568 1.06200 -0.97444 0.97692 -1.13794 3.10950 3.07684 0.96199 -1.07376 -1.12264 3.04569 1.00994 0.97617 3.11195 -1.12490 3.10049 -1.04692 0.99942 -1.13995 0.99583 3.04217 -0.98178 -3.11652 1.11881 1.13785 -0.99688 -3.04474 -3.10411 1.04434 -1.00351 0.05350 -3.11391 -3.09374 0.02204 0.05325 -3.12493 -3.08228 0.02272 -2.48648 -0.37945 1.67082 0.60235 2.70938 -1.52354 3.06844 -0.05656 -0.04683 3.11135 -0.05045 3.06503 3.12559 -0.04212 0.02722 -3.12277 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0.00005 0.00003 -0.00008 -0.00007 0.00008 -0.00002 0.00013 -0.00008 -0.00005 0.00009 -0.00001 0.00049 -0.00026 -0.00018 -0.00014 -0.00010 0.00003 0.00007 0.00003 -0.00007 0.00003 0.00002 0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00078 0.00039 0.00048 0.00045 0.00007 0.00015 -0.00039 0.00055 -0.00006 0.00088 -0.00010 -0.00020 -0.00044 -0.00054 -0.00040 -0.00041 -0.00017 0.00006 0.00005 0.00029 -0.00050 -0.00051 -0.00028 0.00033 0.00007 0.00026 -0.00002 -0.00027 -0.00008 0.00058 0.00033 0.00052 -0.00004 -0.00011 -0.00004 -0.00015 -0.00022 -0.00015 -0.00020 -0.00026 -0.00020 -0.00006 -0.00009 -0.00002 0.00015 0.00012 0.00019 0.00009 0.00006 0.00014 -0.00008 0.00011 0.00001 -0.00005 0.00015 0.00004 -0.00012 0.00008 -0.00003 0.00014 -0.00005 0.00011 0.00019 0.00000 0.00016 0.00006 -0.00013 0.00003 -0.00013 -0.00040 -0.00103 -0.00130 -0.00128 -0.00139 -0.00032 -0.00043 0.00133 0.00105 0.00114 0.00144 0.00115 0.00124 0.00134 0.00104 0.00162 0.00131 0.00185 0.00168 0.00196 0.00179 -0.00022 -0.00020 0.00008 0.00011 0.00004 -0.00005 -0.00027 -0.00035 -0.00160 -0.00143 -0.00162 -0.00145 0.00010 0.00028 0.00013 0.00030 0.00021 0.00019 0.00030 0.00028 -0.00016 -0.00020 -0.00034 -0.00039 0.00000 0.00005 0.00002 0.00007 3.41039 2.38866 2.39737 2.39610 2.86610 2.67904 2.67533 2.93299 2.92115 2.09502 2.92722 2.08708 2.09198 2.92793 2.08690 2.08560 2.92343 2.09197 2.09874 2.92389 2.09854 2.09162 2.09246 2.09564 2.86097 2.61447 2.88091 2.81817 2.82167 2.68629 2.67594 2.08435 2.08008 2.08768 2.82638 2.67429 2.66499 2.06815 2.66556 2.06790 2.67851 2.06897 2.06909 2.04117 2.10307 2.13858 1.93057 1.97889 1.83191 1.95902 1.87946 1.87589 1.92084 1.89818 1.91584 1.92059 1.92885 1.87885 1.91715 1.90148 1.91123 1.93131 1.91105 1.89133 1.94453 1.90824 1.91375 1.92762 1.90534 1.86255 1.94567 1.91514 1.90746 1.90690 1.92512 1.86167 1.93713 1.92238 1.90489 1.92419 1.90559 1.86820 2.04101 2.16205 2.08010 2.11161 2.11819 2.05216 2.09254 2.12480 2.06554 2.11592 2.00259 2.16415 2.10854 2.08306 2.09147 1.97003 1.87387 1.93203 1.91033 1.89336 1.88227 2.11341 2.09312 2.07662 2.12394 2.12550 2.03344 2.09523 2.06770 2.12024 2.09435 2.06666 2.12217 2.09570 2.09390 2.09358 2.09650 2.09298 2.09370 1.87168 -2.19313 -0.15077 -1.24167 0.97670 3.01906 1.13407 -2.00064 -2.03638 1.11209 0.13098 -2.95816 -2.98075 0.21329 -3.07186 1.10619 -0.94523 0.98203 -1.12311 3.10866 -1.07923 3.09881 1.04740 3.09506 0.97694 -1.08883 -0.98475 -3.10287 1.11455 1.07862 -1.03950 -3.10526 -0.96700 -3.10257 1.14424 1.12459 -1.01097 -3.04736 -3.08589 1.06174 -0.97465 0.97686 -1.13803 3.10948 3.07699 0.96211 -1.07357 -1.12255 3.04575 1.01008 0.97608 3.11206 -1.12489 3.10044 -1.04677 0.99946 -1.14007 0.99591 3.04214 -0.98164 -3.11656 1.11893 1.13804 -0.99688 -3.04458 -3.10405 1.04421 -1.00349 0.05337 -3.11431 -3.09477 0.02074 0.05197 -3.12632 -3.08260 0.02229 -2.48515 -0.37840 1.67196 0.60378 2.71053 -1.52229 3.06979 -0.05553 -0.04522 3.11266 -0.04859 3.06671 3.12755 -0.04033 0.02700 -3.12297 -3.13095 0.00226 3.12530 -0.01118 -0.00018 -3.13665 3.12977 0.01449 -0.00352 -3.11880 -0.00288 -3.14148 3.13051 -0.00809 -0.00129 -3.14038 3.13503 -0.00406 0.00142 -3.13999 3.13992 -0.00149 0.00067 -3.14111 3.13976 -0.00201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000021 0.008092 0.000987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.417451e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 16 16 17 17 17 18 18 20 20 21 21 22 22 23 15 13 14 19 6 12 13 7 8 24 9 25 26 10 27 28 11 29 30 11 31 32 33 34 14 15 17 16 19 18 20 35 36 37 19 21 22 38 23 39 23 40 41 1.805 1.264 1.2687 1.2681 1.5166 1.4176 1.4158 1.5521 1.5458 1.1087 1.5491 1.1044 1.107 1.5494 1.1043 1.1036 1.547 1.107 1.1106 1.5472 1.1105 1.1068 1.1073 1.109 1.5139 1.3835 1.5245 1.4912 1.4931 1.4215 1.416 1.1029 1.1007 1.1048 1.4955 1.4152 1.4102 1.0944 1.4105 1.0943 1.4174 1.0948 1.0949 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 6 6 12 5 5 5 7 7 8 6 6 6 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 11 11 31 9 9 9 10 10 33 5 5 14 2 2 5 3 3 12 1 1 12 14 14 18 13 13 13 35 35 36 16 16 19 4 4 15 16 16 22 18 18 23 20 20 23 21 21 22 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 13 13 7 8 24 8 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 14 15 15 5 17 17 12 16 16 12 19 19 18 20 20 35 36 37 36 37 37 19 21 21 15 18 18 22 38 38 23 39 39 23 40 40 22 41 41 116.9676 120.4837 122.5274 110.6151 113.3966 104.9753 112.2502 107.663 107.4627 110.051 108.7667 109.7684 110.039 110.5075 107.6576 109.8388 108.9442 109.5147 110.6486 109.4964 108.3711 111.4153 109.3331 109.6467 110.4411 109.1685 106.7209 111.4814 109.7265 109.2845 109.256 110.3003 106.6732 110.9856 110.1404 109.1424 110.2435 109.1882 107.0465 116.9493 123.8756 119.1742 120.9872 121.3684 117.574 119.8907 121.7407 118.3514 121.2375 114.7351 123.9975 120.8029 119.3556 119.8348 112.8692 107.3655 110.6691 109.4687 108.4914 107.8543 121.0951 119.9254 118.9778 121.6909 121.7862 116.5054 120.0467 118.4701 121.4825 119.996 118.4098 121.594 120.0751 119.9714 119.9533 120.1218 119.9172 119.961 -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 = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 12 12 12 13 13 13 6 6 13 13 6 6 12 12 5 5 5 8 8 8 24 24 24 5 5 5 7 7 7 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 5 5 15 15 5 5 14 14 2 2 2 5 5 5 3 3 12 12 1 1 12 12 14 14 20 20 14 14 18 18 16 16 21 21 16 16 19 19 16 16 38 38 18 18 39 39 20 20 40 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 6 6 6 6 6 6 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 8 24 7 8 24 14 15 14 15 2 17 2 17 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 11 31 32 11 31 32 11 31 32 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 3 16 3 16 1 19 1 19 35 36 37 35 36 37 18 20 18 20 4 18 4 18 19 21 19 21 22 38 22 38 4 15 4 15 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 107.1951 -125.6796 -8.6663 -71.1681 55.9572 172.9705 65.0002 -114.6595 -116.6728 63.6675 7.5102 -169.4789 -170.7596 12.2514 -175.9819 63.4033 -54.1477 56.2626 -64.3522 178.0968 -61.8069 177.5783 60.0273 177.3151 55.9702 -62.4004 -56.4209 -177.7658 63.8636 61.7672 -59.5777 -177.9483 -55.4028 -177.7579 65.5624 64.4429 -57.9121 -174.5918 -176.7967 60.8482 -55.8315 55.9732 -65.1991 178.1611 176.2901 55.1178 -61.522 -64.3224 174.5052 57.8655 55.9303 178.3015 -64.4521 177.6448 -59.984 57.2624 -65.3142 57.0571 174.3034 -56.2519 -178.5632 64.1034 65.1943 -57.1171 -174.4505 -177.8523 59.8363 -57.4971 3.0653 -178.4137 -177.2583 1.2627 3.0508 -179.0455 -176.6017 1.3019 -142.4649 -21.741 95.7308 34.512 155.2359 -87.2923 175.8088 -3.2408 -2.6834 178.2669 -2.8905 175.6134 179.0829 -2.4132 1.5596 -178.9216 -179.3953 0.1236 179.064 -0.6377 0.005 -179.6968 179.4144 0.912 -0.109 -178.6113 -0.1713 -180.0097 179.3577 -0.4807 -0.0859 -179.9413 179.6067 -0.2488 0.0907 -179.8963 179.9238 -0.0631 0.0383 -179.9748 179.8937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 313.6504999999998 AuxInfo=1/0/N:17,11,9,10,23,22,7,8,21,20,13,6,18,16,15,12,19,14,1,5,2,4,3/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:41ClO1O1O1NCCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s5;s2s5;s3s12;s1s12;s14;s13;s16;s4s15s18;s16;s18;s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.249662 0.000000 5.061710 4.529230 0.000000 2.865880 6.563566 5.376072 0.000000 3.031134 2.279794 2.807386 4.797612 0.000000 3.970227 2.833061 3.175923 5.762735 1.511642 0.000000 4.024711 2.978967 4.701718 6.311179 2.496493 1.540441 0.000000 5.380032 3.039047 3.209262 7.052429 2.504175 1.539418 2.545008 0.000000 5.391803 4.251411 5.529745 7.503340 3.848441 2.512841 1.533722 2.968804 0.000000 6.465758 4.291907 4.337444 8.137609 3.854117 2.513590 2.969545 1.533175 2.540087 0.000000 6.506626 4.414756 5.547449 8.534883 4.342647 2.940616 2.533297 2.533726 1.535907 1.535894 0.000000 2.672984 3.585805 2.389315 3.592414 1.427666 2.489513 3.560012 3.535869 4.807651 4.791518 5.426469 0.000000 3.404542 1.215399 3.686246 5.450498 1.420339 2.564983 3.118587 3.105042 4.544392 4.534461 4.888315 2.492796 0.000000 4.090042 4.564873 1.208588 4.173264 2.506712 3.165173 4.553385 3.733534 5.543600 4.896297 5.885098 1.520339 3.530432 0.000000 1.699200 4.332176 3.589536 2.363801 2.435299 3.476260 4.157494 4.742161 5.451640 5.910477 6.337093 1.348478 3.230607 2.497616 0.000000 4.572703 5.956283 2.370305 3.635944 3.843787 4.487051 5.772147 5.153831 6.702230 6.181598 7.161290 2.559085 4.848406 1.495614 2.879420 0.000000 3.481814 2.394368 4.087350 5.084785 2.492118 3.907142 4.533107 4.436175 6.002615 5.929354 6.381096 2.867693 1.500453 3.777877 3.270158 4.833802 0.000000 4.052578 6.440223 3.633172 2.380557 4.336498 5.126498 6.171561 6.080935 7.197928 7.123251 7.902645 2.911246 5.272122 2.535752 2.534187 1.407650 5.079326 0.000000 2.684449 5.781868 4.173708 1.207777 3.837246 4.784917 5.539040 5.985182 6.717232 7.091121 7.618954 2.515702 4.632586 2.968442 1.500564 2.529045 4.403210 1.494072 0.000000 5.968330 7.028302 2.815664 4.804209 4.986308 5.442523 6.825136 5.836119 7.586940 6.716087 7.866651 3.838788 5.979021 2.488044 4.276287 1.398106 5.968988 2.426932 3.805379 0.000000 5.164998 7.829231 4.796454 2.837540 5.732572 6.467912 7.486677 7.400206 8.440925 8.367453 9.169505 4.307815 6.652156 3.811608 3.815472 2.429251 6.359325 1.397575 2.488914 2.800179 0.000000 6.773163 8.323323 4.216250 5.044304 6.241515 6.723752 8.035767 7.204199 8.776570 8.027010 9.141082 4.984098 7.228739 3.783710 5.140954 2.426405 7.093785 2.799958 4.293771 1.402398 2.422993 0.000000 6.436230 8.672221 5.028700 4.238199 6.553134 7.162103 8.324339 7.887667 9.157079 8.766046 9.727295 5.171736 7.516104 4.297785 4.957327 2.802564 7.260833 2.425002 3.783093 2.423350 1.402444 1.394544 0.000000 4.101897 3.907995 2.994743 5.441868 2.131175 1.121729 2.181235 2.180736 2.766307 2.768936 3.320949 2.471575 3.451782 2.860061 3.361702 3.956966 4.616457 4.598924 4.435253 4.828133 5.850534 6.034272 6.469517 0.000000 4.280152 2.290324 5.183026 6.814955 2.739872 2.182452 1.112514 2.812553 2.180473 3.377281 2.819236 4.023670 2.814364 5.106265 4.619423 6.417904 4.233827 6.815540 6.087961 7.506932 8.172646 8.759842 9.052010 3.104895 0.000000 3.285924 3.475052 5.096269 5.653929 2.727394 2.189134 1.104246 3.506515 2.185747 3.979659 3.497711 3.491174 3.401758 4.683650 3.721830 5.718172 4.622701 5.865033 5.040694 6.882794 7.122902 7.982768 8.087361 2.525021 1.770636 0.000000 5.703438 3.568184 2.394332 6.983917 2.735494 2.183692 3.505517 1.108096 3.977787 2.188350 3.501363 3.440793 3.381824 3.201522 4.761543 4.586756 4.459393 5.689601 5.838353 5.083194 6.954927 6.472808 7.288499 2.515157 3.816514 4.349135 0.000000 5.609362 2.372408 3.827535 7.525119 2.746115 2.183032 2.818431 1.110713 3.384600 2.179535 2.825767 3.999231 2.798393 4.362524 5.165934 5.845763 4.124635 6.727428 6.506360 6.586052 8.087227 7.974216 8.634942 3.104645 2.629198 3.819155 1.774018 0.000000 5.796282 4.751832 6.579414 8.088358 4.658367 3.475567 2.170386 3.966167 1.106551 3.495967 2.176215 5.648525 5.184321 6.524917 6.137628 7.657191 6.617297 8.037993 7.417507 8.602418 9.266466 9.761322 10.059868 3.782022 2.492189 2.518166 5.019057 4.198545 0.000000 5.507635 5.059736 5.510272 7.297863 4.182349 2.806394 2.178612 3.408913 1.106442 2.845675 2.177910 4.856999 5.137910 5.450646 5.423983 6.433822 6.530112 6.894957 6.521044 7.240271 8.039691 8.338629 8.696186 2.596287 3.097744 2.507703 4.244141 4.088890 1.767621 0.000000 6.628468 5.097705 4.224118 7.991878 4.190267 2.809574 3.413238 2.177432 2.847348 1.106501 2.178276 4.842460 5.130567 4.746580 5.916490 5.854243 6.460428 6.814163 6.932534 6.258772 7.959683 7.492577 8.257661 2.602010 4.086269 4.253538 2.502566 3.095381 3.853698 2.707920 0.000000 7.435575 4.811614 4.819398 9.072864 4.665049 3.475598 3.965645 2.169809 3.496106 1.106561 2.176490 5.624057 5.167746 5.571894 6.822289 6.869522 6.501927 7.923141 7.987909 7.263883 9.151671 8.591219 9.447107 3.784969 4.188014 5.018730 2.525279 2.487792 4.329697 3.852951 1.767146 0.000000 7.450826 5.508228 6.383606 9.400785 5.389701 3.937123 3.491003 3.491164 2.177502 2.177628 1.105171 6.391908 5.990687 6.757154 7.276779 7.958166 7.481893 8.716223 8.494587 8.568206 9.926792 9.799408 10.418741 4.126596 3.828005 4.338342 4.341156 3.833693 2.519622 2.487235 2.486842 2.520957 0.000000 6.764803 4.063044 6.015796 9.008439 4.568372 3.379798 2.823161 2.825267 2.172783 2.172753 1.108132 5.823905 4.788365 6.391445 6.740070 7.761471 6.266879 8.495472 8.116704 8.524118 9.816833 9.844635 10.427444 4.035430 2.655331 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0.85917 0.97781 0.84168 1.28416 1.14797 0.96644 0.36110 0.22137 0.33237 1.15920 0.83097 0.81019 0.78170 0.93038 1.17279 0.97397 0.04630 0.39869 0.13484 1.17445 0.81399 0.73519 0.60469 0.85961 0.89168 0.81010 0.05504 0.01624 0.06791 1.17425 0.81417 0.72061 0.64602 0.88367 0.88215 0.90828 0.12233 0.14443 0.13158 1.17424 0.81417 0.71937 0.65387 0.91156 0.86887 0.89844 0.15246 0.11649 0.13025 1.17428 0.81423 0.72297 0.62011 0.89483 0.88485 0.88424 0.15051 0.10762 0.15056 1.17428 0.81423 0.72255 0.62138 0.88282 0.89425 0.88740 0.12194 0.15349 0.13708 1.17428 0.81428 0.72349 0.61753 0.88537 0.86385 0.91388 0.14968 0.07216 0.18106 1.17438 0.81371 0.75720 0.35713 0.83953 0.92960 0.80092 -0.07788 -0.27935 0.19427 1.17452 0.81410 0.79591 0.21796 0.89006 0.75249 0.85892 0.03986 0.13135 0.09999 1.17450 0.81356 0.78726 0.36133 0.91468 0.88584 0.71857 0.10993 0.15313 0.16407 1.17439 0.81356 0.74189 0.80518 0.91229 0.86317 0.82334 0.28331 0.00867 0.26360 1.17430 0.81370 0.75294 0.46565 0.90060 0.93619 0.79468 -0.11539 -0.22160 0.19499 1.17414 0.81423 0.72430 0.72971 0.92171 0.93464 0.90457 0.20734 0.20458 0.20249 1.17430 0.81370 0.75360 0.47252 0.92387 0.91053 0.79641 -0.07453 -0.24405 0.20000 1.17447 0.81363 0.78812 0.29890 0.90503 0.90285 0.72198 0.16260 0.06029 0.15722 1.17436 0.81395 0.75520 0.55678 0.91962 0.95642 0.74676 0.07869 0.17586 0.20045 1.17436 0.81395 0.75581 0.55382 0.91362 0.96236 0.74667 0.08312 0.16092 0.20029 1.17440 0.81409 0.75822 0.52780 0.91602 0.94653 0.75358 0.03229 0.08834 0.21640 1.17440 0.81409 0.75813 0.52968 0.93914 0.92157 0.75502 0.16368 -0.05343 0.22449 0.51209 0.28974 0.50522 0.23980 0.51546 0.28024 0.51070 0.23634 0.50814 0.25091 0.51495 0.28172 0.51552 0.29349 0.51550 0.29215 0.51509 0.28223 0.51646 0.28741 0.51323 0.28398 0.50922 0.24263 0.50453 0.22961 0.50599 0.23990 0.51050 0.20038 0.51025 0.19983 0.51636 0.23685 0.51630 0.23627 3.9141 -2.2039 1.8585 4.8612 -133.4786 -147.8176 -139.7558 -9.6851 -3.9140 -2.9418 6.8721 -7.4670 0.5949 -9.6851 -3.9140 -2.9418 170.0968 -99.1206 7.3673 7.9620 -73.9199 67.0036 27.2808 -14.5727 11.6282 -9.6645 -6508.1747 -2309.5513 -1302.8060 -174.1810 63.6957 -214.2027 216.4075 -29.3505 226.5517 -1523.9674 -1481.1254 -599.3857 80.4840 23.4726 -0.6287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.6504999999998 AuxInfo=1/0/N:17,11,9,10,23,22,7,8,21,20,13,6,18,16,15,12,19,14,1,5,2,4,3/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:41ClO1O1O1NCCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s5;s2s5;s3s12;s1s12;s14;s13;s16;s4s15s18;s16;s18;s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.174018 0.000000 5.197597 4.700695 0.000000 2.968622 6.612553 5.492912 0.000000 3.132031 2.333464 2.794153 4.885345 0.000000 4.125226 2.849037 3.072168 5.895163 1.516635 0.000000 4.050283 3.121980 4.566590 6.267039 2.523254 1.552100 0.000000 5.519226 3.026105 3.336388 7.266676 2.559599 1.545792 2.572048 0.000000 5.467922 4.396221 5.351467 7.483166 3.886327 2.541131 1.549081 2.995489 0.000000 6.618630 4.330018 4.353432 8.327549 3.906951 2.532956 2.990635 1.549428 2.549819 0.000000 6.587485 4.518229 5.510305 8.610092 4.402537 2.969365 2.557900 2.559385 1.547000 1.547233 0.000000 2.786051 3.627925 2.411627 3.681898 1.417597 2.501945 3.480543 3.659400 4.752010 4.879490 5.454821 0.000000 3.349564 1.263996 3.797224 5.481239 1.415842 2.546257 3.192297 3.111025 4.625402 4.569362 4.965157 2.484478 0.000000 4.189343 4.689923 1.268698 4.225709 2.499367 3.146254 4.436217 3.925480 5.422383 5.011714 5.912270 1.513929 3.591782 0.000000 1.804978 4.338106 3.644074 2.413824 2.471854 3.566034 4.114165 4.897501 5.446538 6.051512 6.402277 1.383511 3.198563 2.499623 0.000000 4.698498 6.058766 2.413276 3.696443 3.852284 4.517878 5.665094 5.375091 6.595276 6.344726 7.213460 2.580675 4.886736 1.491218 2.898503 0.000000 3.444072 2.434759 4.255211 5.143390 2.515378 3.919810 4.631984 4.464255 6.107494 5.981641 6.479860 2.900719 1.524535 3.876191 3.255887 4.892309 0.000000 4.165986 6.497915 3.689823 2.417137 4.356493 5.198468 6.080791 6.302011 7.125789 7.308962 7.971126 2.940786 5.275988 2.532844 2.541431 1.421477 5.091581 0.000000 2.782527 5.792865 4.225131 1.268082 3.857732 4.857630 5.451286 6.155693 6.658455 7.237526 7.661763 2.540358 4.607426 2.957695 1.493066 2.540283 4.399003 1.495527 0.000000 6.113607 7.168717 2.857793 4.871309 5.008018 5.480973 6.732875 6.090903 7.481955 6.909242 7.943088 3.875657 6.045753 2.509821 4.314229 1.416027 6.046114 2.455304 3.833428 0.000000 5.287521 7.896206 4.866528 2.853617 5.771685 6.573232 7.419680 7.658445 8.395253 8.600099 9.274112 4.355751 6.664045 3.826879 3.838430 2.455723 6.363257 1.415211 2.508022 2.831963 0.000000 6.920553 8.451419 4.266553 5.097053 6.272451 6.793175 7.956647 7.480743 8.693524 8.258180 9.244472 5.028799 7.283366 3.806944 5.179467 2.448180 7.145323 2.829345 4.324680 1.410222 2.450551 0.000000 6.570925 8.769671 5.095760 4.263391 6.592467 7.261865 8.256586 8.169821 9.101319 9.017817 9.845236 5.221485 7.548257 4.320585 4.988251 2.829542 7.281491 2.447105 3.807066 2.449718 1.410519 1.417396 0.000000 4.383382 3.907374 2.665722 5.643444 2.097243 1.108710 2.163911 2.155761 2.763255 2.750496 3.317674 2.459833 3.404003 2.709158 3.506348 3.917809 4.596217 4.674861 4.557675 4.765643 5.972395 6.038107 6.553074 0.000000 4.168071 2.476163 5.174087 6.724825 2.782055 2.175254 1.104426 2.838830 2.189038 3.401638 2.841357 3.964013 2.926189 5.069447 4.538944 6.366541 4.371162 6.736701 5.975677 7.490108 8.108679 8.738465 9.010404 3.074374 0.000000 3.314678 3.651646 4.839838 5.501902 2.724354 2.190140 1.107002 3.524296 2.196958 3.988056 3.519914 3.314917 3.481382 4.421121 3.587292 5.450233 4.730902 5.622164 4.833938 6.618358 6.898547 7.725506 7.847124 2.494486 1.785192 0.000000 5.887245 3.512490 2.630051 7.279566 2.772015 2.171967 3.516178 1.104341 3.986886 2.197063 3.519597 3.614864 3.350917 3.498093 4.970083 4.916375 4.446718 6.008151 6.087430 5.454690 7.314680 6.863100 7.680272 2.468817 3.837203 4.342690 0.000000 5.662923 2.364355 4.096835 7.708730 2.830505 2.178821 2.844296 1.103636 3.401988 2.181779 2.833587 4.140518 2.850594 4.624102 5.296083 6.111505 4.203003 6.955738 6.658914 6.907029 8.346717 8.301189 8.938545 3.073977 2.665468 3.849504 1.790485 0.000000 5.795291 4.934235 6.397349 7.970476 4.695656 3.500286 2.181866 3.998361 1.107005 3.513706 2.194278 5.558062 5.288687 6.369071 6.069947 7.490857 6.748784 7.886530 7.278058 8.439223 9.129126 9.604301 9.915048 3.776790 2.505728 2.533099 5.035156 4.226972 0.000000 5.674878 5.179812 5.186266 7.300175 4.190013 2.825469 2.188600 3.412561 1.110604 2.828711 2.180579 4.768809 5.185123 5.228818 5.432788 6.240901 6.598103 6.783915 6.465295 7.019940 7.960864 8.156982 8.578529 2.588944 3.102522 2.507669 4.220446 4.086252 1.779424 0.000000 6.830548 5.119737 4.097783 8.194756 4.207617 2.815796 3.405296 2.189847 2.829003 1.110487 2.181831 4.898508 5.131000 4.780622 6.060409 5.961826 6.474630 6.981395 7.081221 6.377155 8.182953 7.669273 8.483885 2.572585 4.083633 4.220414 2.505629 3.097740 3.840328 2.654747 0.000000 7.576539 4.836297 4.938246 9.295118 4.727560 3.491966 3.994829 2.181411 3.512422 1.106829 2.192553 5.746356 5.208004 5.767553 6.983752 7.113281 6.556804 8.170291 8.171129 7.560045 9.451564 8.924889 9.785534 3.761957 4.228840 5.036782 2.537725 2.496201 4.359667 3.837885 1.778637 0.000000 7.552267 5.614026 6.314716 9.479901 5.449934 3.974335 3.518068 3.520165 2.190626 2.192152 1.107263 6.419370 6.068469 6.768405 7.349926 7.998923 7.580677 8.783999 8.542282 8.627762 10.034366 9.892471 10.535590 4.137816 3.850245 4.362086 4.363263 3.841341 2.537013 2.500511 2.503997 2.535620 0.000000 6.743081 4.150816 6.061466 9.030861 4.616084 3.377736 2.829485 2.828904 2.179018 2.179817 1.108957 5.840829 4.861031 6.454864 6.758969 7.834251 6.364866 8.550635 8.120044 8.642941 9.903274 9.977445 10.547334 4.006646 2.664266 3.844696 3.844898 2.653790 2.505109 3.092281 3.093659 2.505285 1.782059 0.000000 3.801105 3.279472 3.654748 4.839666 2.703790 4.148404 5.128408 4.661517 6.549103 6.191882 6.895428 2.658465 2.201727 3.264040 3.098967 4.132600 1.102935 4.415873 3.986971 5.183498 5.627391 6.243850 6.432913 4.609783 5.067774 5.208986 4.400552 4.593385 7.302013 6.891643 6.536309 6.751712 7.968411 6.917462 0.000000 4.401967 2.543094 4.996065 6.167524 3.371260 4.619723 5.288649 4.876909 6.707136 6.390521 6.897399 3.943070 2.130129 4.803645 4.355286 5.851860 1.100706 6.115868 5.467387 6.914932 7.353664 8.026180 8.218674 5.408064 4.850241 5.521030 4.837463 4.396631 7.315723 7.309441 7.005691 6.817677 7.997776 6.630284 1.799239 0.000000 2.787004 3.012220 4.967356 4.591649 3.020790 4.451222 4.903351 5.246948 6.442144 6.704411 7.024868 3.168187 2.175704 4.340724 3.038630 5.156468 1.104764 5.048905 4.091579 6.420128 6.245205 7.392972 7.317235 5.078534 4.622816 4.770886 5.349362 5.013928 6.959925 6.918192 7.170653 7.374765 8.121502 6.909016 1.791615 1.782615 0.000000 6.710492 7.145766 2.516356 5.823462 5.091994 5.383717 6.749613 5.725707 7.373245 6.451660 7.629398 4.193628 6.122084 2.690079 4.919981 2.163421 6.245505 3.437184 4.701532 1.094417 3.926132 2.190545 3.451425 4.668273 7.503158 6.807124 4.962560 6.570961 8.395725 6.919376 5.880979 6.980340 8.262682 8.341474 5.388875 7.023234 6.784949 0.000000 5.321349 8.395230 5.816288 2.505071 6.364331 7.231132 7.920700 8.423682 8.944295 9.384049 9.938071 4.957754 7.169771 4.692813 4.161451 3.436791 6.782170 2.161915 2.682778 3.925980 1.094280 3.452673 2.191868 6.687546 8.564864 7.279963 8.167567 9.059871 9.586126 8.531692 9.007699 10.281935 10.710996 10.533472 6.129307 7.774790 6.490173 5.019956 0.000000 8.001005 9.330415 4.929465 6.169378 7.179524 7.607700 8.822117 8.160080 9.461197 8.846596 9.914228 6.003438 8.193018 4.683136 6.246086 3.440286 8.068136 3.924186 5.419485 2.174867 3.441236 1.094845 2.181132 6.814531 9.627138 8.652909 7.463064 9.010774 10.402429 8.877647 8.189156 9.433902 10.498881 10.683196 7.130006 8.898916 8.381548 2.528766 4.359722 0.000000 7.460530 9.837123 6.168679 4.923200 7.670634 8.339167 9.297094 9.256764 10.117096 10.074790 10.890160 6.288097 8.607514 5.415465 5.964015 3.924448 8.281548 3.438999 4.681320 3.440661 2.174606 2.181266 1.094908 7.610321 10.061105 8.844121 8.760654 10.032822 10.905944 9.554793 9.505856 10.840517 11.553507 11.612110 7.422459 9.205572 8.263520 4.358540 2.529950 2.510854 0.000000 0.3737571 0.1675286 0.1399392 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= 264 264 264 264 264 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 15931 NPrTT= 80736 LenC2= 13870 LenP2D= 43605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.54D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 263 264 264 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1435.31470042090 -1434.34088100097 0.973819419931 -1435.31769876795 -0.976817766985 -1435.66975022940 -0.352051461446 -1435.74445809178 -0.074707862381 -1435.83312567616 -0.088667584375 -1435.83485675870 -0.001731082546 -1435.83707369837 -0.002216939664 -1435.83763068712 -0.000556988755 -1435.83772681720 -0.000096130076 -1435.83774979723 -0.000022980033 -1435.83775129712 -0.000001499893 -1435.83770615062 0.000045146504 -1435.83771357131 -0.000007420690 -1435.83771302510 0.000000546205 -1435.83771363154 -0.000000606437 -1435.83771366590 -0.000000034358 -1435.83771366713 -0.000000001235 -1435.83771366713 0.000000000000 -1435.83771366720 -0.000000000069 -1435.83771366721 -0.000000000008 -1435.83771367 21 1.430945477170e+03 -7.586917378061e+03 2.610567100108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53993135e+00 -8.67063900e-01 7.31174815e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025734454 0.045785244 -0.002673444 -0.070254708 -0.000603858 -0.017781137 -0.038718525 -0.070044481 -0.017077065 0.040553840 0.073433053 0.004614699 0.016296159 -0.000022851 0.001831194 0.001296301 0.000065377 -0.011641000 -0.004107910 0.007276729 -0.001497280 0.000427495 -0.007592310 -0.005275378 -0.004938450 0.004201500 0.004325842 -0.003944098 -0.007028601 -0.000521504 -0.006314831 -0.002240686 0.003366509 -0.019069798 -0.027488871 -0.004960443 0.053221200 -0.002758054 0.024933000 0.037219960 0.073599610 0.016478241 0.031502966 -0.013882643 0.004914743 -0.007800608 -0.001319016 -0.001534360 0.006647804 0.003981742 -0.015519824 -0.004996592 0.007489763 -0.001523962 -0.033882477 -0.071508925 -0.004129099 0.000311428 -0.013072525 0.000217726 0.011116344 0.007392907 0.002478826 -0.000670492 -0.014353783 0.000178617 0.011300194 0.008258430 0.003030408 -0.003612455 0.002120265 -0.006744632 0.003535357 -0.003801023 0.003929382 0.002670628 0.000457356 0.001657320 -0.000268766 0.002732995 0.002370219 0.001097831 0.001916259 0.004575275 -0.000306383 0.000791410 0.000116114 0.001967708 -0.001539935 0.001681687 0.001621718 0.000666559 0.002333666 -0.000186907 -0.000720166 -0.000188736 -0.000881022 -0.000559556 0.001625943 0.000675514 0.000585053 -0.001220486 0.004074837 -0.003390178 0.002034899 -0.002778381 -0.000788515 0.003082201 0.001673437 0.002650318 0.002193258 -0.001098293 0.001102110 -0.000422775 -0.001611317 0.000407656 -0.000519223 0.001507808 -0.002065497 0.000474441 0.002457939 -0.000132864 0.000786141 0.073599610 0.018733495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1435.86082352844 -1435.86087016987 -0.000046641429 -1435.86086930060 0.000000869269 -1435.86087033461 -0.000001034009 -1435.86087056642 -0.000000231812 -1435.86087058614 -0.000000019713 -1435.86087059856 -0.000000012424 -1435.86087059879 -0.000000000231 -1435.86087059884 -0.000000000048 -1435.86087059893 -0.000000000090 -1435.86087060 10 1.429759663768e+03 -7.536418845368e+03 2.585999306560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.732077 -18.789308 -18.785790 -18.744922 -14.053159 -10.025618 -10.024804 -10.013205 -10.004362 -9.998838 -9.957478 -9.956537 -9.946447 -9.946010 -9.944675 -9.944036 -9.943186 -9.903825 -9.889542 -9.887268 -9.886714 -9.884826 -9.879685 -9.210744 -7.036730 -7.023400 -7.021597 -0.985466 -0.980307 -0.959203 -0.883472 -0.826787 -0.815032 -0.760051 -0.747112 -0.721512 -0.707875 -0.688390 -0.664034 -0.658471 -0.644617 -0.606789 -0.593204 -0.565275 -0.550238 -0.543483 -0.525662 -0.510901 -0.490684 -0.477023 -0.465247 -0.452843 -0.435625 -0.432353 -0.418655 -0.415845 -0.412335 -0.405576 -0.403679 -0.394274 -0.390503 -0.385599 -0.383081 -0.379526 -0.369578 -0.358214 -0.353994 -0.351706 -0.347718 -0.341774 -0.337579 -0.329124 -0.321897 -0.313759 -0.300947 -0.293516 -0.289798 -0.277263 -0.275129 -0.268974 -0.264492 -0.263929 -0.257164 -0.243583 -0.236892 -0.218735 -0.208901 -0.168217 -0.099227 -0.080114 -0.039846 -0.037926 -0.027003 0.007741 0.074945 0.078939 0.083646 0.092574 0.104373 0.105440 0.107741 0.112362 0.115793 0.118086 0.125532 0.128902 0.135123 0.144399 0.147327 0.150298 0.157827 0.161867 0.163120 0.172594 0.178437 0.180069 0.184395 0.185548 0.194313 0.198978 0.201049 0.207093 0.210125 0.217881 0.225323 0.226120 0.227739 0.231513 0.237127 0.240514 0.248189 0.258136 0.261790 0.270568 0.273336 0.283302 0.287610 0.293342 0.296366 0.300751 0.304259 0.307762 0.317099 0.319725 0.323800 0.331481 0.335990 0.344704 0.349059 0.355203 0.359628 0.364900 0.369597 0.372443 0.378209 0.382580 0.388421 0.391287 0.395777 0.411145 0.413564 0.418499 0.429933 0.445614 0.447513 0.454143 0.463809 0.469252 0.479351 0.481486 0.482703 0.491288 0.500252 0.502585 0.516337 0.517837 0.531461 0.541924 0.552942 0.554139 0.567465 0.585678 0.592865 0.596947 0.625224 0.637238 0.644496 0.667475 0.673277 0.675147 0.695430 0.709394 0.717262 0.726777 0.761480 0.763811 0.776689 0.802727 0.808455 0.817654 0.841896 0.855135 0.864272 0.870090 0.878379 0.906687 0.911652 0.921558 0.937214 0.944959 0.964222 0.974087 0.977170 0.983409 0.988926 1.000229 1.025098 1.042536 1.064299 1.073584 1.088929 1.095592 1.102683 1.104744 1.120960 1.123328 1.131286 1.143118 1.147329 1.171319 1.177007 1.205499 1.214743 1.220692 1.247530 1.256409 1.283485 1.289608 1.308997 1.384314 1.430693 1.460219 1.462550 1.545383 1.644939 1.697046 1.722494 5.881248 5.891960 5.929454 8.845675 22.234626 22.416201 22.435656 22.493031 22.524720 22.544214 22.566108 22.601785 22.609251 22.612838 22.622855 22.659785 22.670293 22.677282 22.680270 22.699031 22.726377 22.755173 31.546910 41.510481 41.543537 41.557013 217.756200 137.016836 29.116458 29.116783 29.117000 22.045197 15.953904 15.954392 15.958400 15.953565 15.954244 15.951969 15.951891 15.955463 15.955594 15.959433 15.953923 15.953922 15.954477 15.958364 15.956863 15.958384 15.958444 15.956587 21.398672 20.479255 20.497150 20.499141 2.560260 2.612586 2.462602 2.094427 1.732941 2.297741 1.861249 1.403695 1.689655 1.895048 1.463665 1.401256 1.701907 1.760148 1.609373 1.686861 1.511426 1.569195 1.373425 1.651150 1.281882 1.294005 1.625464 1.450776 1.471587 1.311357 1.499595 1.419795 1.392177 1.571656 1.271395 1.212128 2.298597 1.596569 1.341086 1.215296 1.449703 1.368162 1.348183 1.423495 1.587796 1.310727 1.594264 1.557523 1.279838 1.742354 1.531374 1.230993 1.258249 2.394557 1.739238 1.212242 1.385724 1.457010 1.295504 1.535557 2.303385 2.436682 2.012203 2.346781 1.986318 1.614767 1.605352 2.734236 2.066102 2.071379 1.892580 1.684559 1.350861 1.350085 1.396206 1.586684 1.332610 1.155519 1.278485 1.084507 1.137843 1.327648 1.621873 1.511612 1.305588 1.717954 1.048832 1.906325 1.329710 1.467898 1.416945 1.613955 1.307214 1.226869 1.432801 1.683883 1.275404 1.350605 1.377465 1.417462 1.324465 1.374083 1.505476 1.115873 1.260891 1.368155 1.850541 1.334135 1.641084 1.762535 1.698619 1.911938 1.534566 1.286299 1.871200 1.753107 2.178254 1.461823 1.607998 1.909734 1.616621 1.594643 1.693602 2.106378 1.804310 1.575904 1.740701 1.694385 1.482802 2.129886 1.688110 1.761681 1.766043 1.827804 2.062148 2.067399 2.291552 2.088883 1.707948 1.904828 2.037045 2.728170 2.312514 2.502614 2.575537 2.407952 2.285685 2.761964 2.264745 2.114380 2.897250 2.281970 1.977533 2.361006 2.264804 2.011584 2.184468 2.312185 1.926501 3.241200 2.079093 2.425395 2.500105 2.516463 2.635240 2.361142 2.329255 2.766118 2.377916 1.995456 2.200037 2.189069 2.533572 2.373950 2.522855 2.631193 2.441778 2.635324 2.833616 2.809980 2.707651 2.765839 2.766914 2.892111 2.692356 2.993032 2.859579 2.939766 2.892924 3.032486 2.998351 2.972275 2.828370 2.899686 2.817730 2.918383 2.921243 2.847232 2.964891 2.990846 2.934736 2.662874 2.707971 2.671907 2.925319 2.791609 2.917780 2.809241 2.967920 2.927593 2.717693 2.830103 3.212827 2.772287 2.772255 2.943548 2.778515 3.252958 3.073456 2.996335 4.045863 5.106325 5.102160 5.241571 16.509501 16.578267 16.501325 34.896663 57.414794 57.406616 57.409574 57.419690 57.404589 57.402485 57.413862 57.402334 57.411384 57.407686 57.389147 57.396392 57.381383 57.376491 57.391709 57.389050 57.394097 57.381601 80.071479 105.845085 105.840307 105.844763 562.003260 1.429759663768D+03 PT11094.300S 2018-03-30T23:07:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 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5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74385 1.22398 0.97521 1.00921 1.09800 0.91930 1.79875 1.78679 1.80135 0.22717 0.22837 0.22750 0.87771 0.72238 0.90393 0.83185 0.62837 0.93730 1.13252 0.85917 0.97252 0.87050 1.05007 1.03122 1.29540 0.22418 0.38485 0.43128 1.13256 0.85909 0.97883 0.87300 1.26478 1.11883 0.97264 0.36652 0.24988 0.34689 1.13258 0.85908 0.98202 0.86800 1.26835 1.11469 0.96724 0.37698 0.24617 0.34661 1.15921 0.83096 0.81340 0.77634 0.93895 1.15215 0.98246 0.04186 0.38282 0.13977 1.17445 0.81399 0.73566 0.60204 0.85965 0.88673 0.81311 0.04487 0.01872 0.05346 1.17428 0.81417 0.72163 0.64562 0.89176 0.87709 0.89522 0.13868 0.13559 0.12627 1.17425 0.81418 0.72071 0.65276 0.90321 0.87489 0.89609 0.14674 0.12548 0.13318 1.17431 0.81424 0.72270 0.62881 0.88655 0.88743 0.87789 0.13602 0.12048 0.14813 1.17430 0.81424 0.72251 0.62992 0.88477 0.88775 0.87954 0.13429 0.14785 0.12764 1.17430 0.81429 0.72314 0.62562 0.88243 0.86326 0.90822 0.14909 0.08066 0.16823 1.17440 0.81378 0.75754 0.37846 0.83917 0.91998 0.79981 -0.06357 -0.31428 0.21155 1.17460 0.81411 0.79589 0.25728 0.87796 0.73545 0.84702 0.03120 0.14327 0.10799 1.17457 0.81360 0.78523 0.40301 0.90837 0.86801 0.70848 0.12231 0.14042 0.18312 1.17454 0.81360 0.73772 0.84490 0.88844 0.82008 0.81197 0.25550 0.00525 0.25797 1.17433 0.81374 0.75136 0.48073 0.89404 0.92931 0.79379 -0.13593 -0.23452 0.20674 1.17418 0.81426 0.72511 0.72840 0.91157 0.93614 0.89579 0.19091 0.20748 0.19685 1.17434 0.81373 0.75269 0.49247 0.91949 0.90249 0.79006 -0.07368 -0.26025 0.20785 1.17453 0.81370 0.78550 0.33802 0.89035 0.88677 0.72008 0.15957 0.04959 0.17355 1.17439 0.81397 0.75637 0.56364 0.91872 0.95066 0.73844 0.08063 0.17471 0.19984 1.17439 0.81397 0.75678 0.56271 0.90787 0.96222 0.73791 0.08188 0.16190 0.20011 1.17443 0.81411 0.75816 0.53991 0.91385 0.93811 0.74711 0.03070 0.08390 0.22483 1.17443 0.81411 0.75854 0.54156 0.93913 0.91244 0.74585 0.15837 -0.04897 0.22682 0.51723 0.28378 0.50971 0.24045 0.51429 0.28577 0.51220 0.25085 0.51002 0.24501 0.51429 0.28228 0.51358 0.29783 0.51358 0.29614 0.51455 0.28302 0.51510 0.28872 0.51277 0.28625 0.50810 0.25301 0.50492 0.23045 0.50257 0.24234 0.50968 0.19740 0.50910 0.19595 0.51417 0.24021 0.51413 0.23965 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.058950 -0.251714 -0.163017 -0.161714 -0.217919 -0.002679 -0.420320 -0.441488 -0.396555 -0.402823 -0.389239 0.483165 0.215235 -0.107109 -0.609976 0.326416 -0.780701 0.280795 0.008346 -0.371374 -0.359756 -0.225097 -0.222291 0.198986 0.249836 0.199943 0.236951 0.244969 0.203430 0.188592 0.190273 0.202430 0.196181 0.200978 0.238886 0.264624 0.255081 0.292918 0.294944 0.245617 0.246221 0.00000 1.55603595e+00 -1.07876583e+00 7.46938688e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9550 -2.7419 1.8985 5.1735 -131.1835 -150.2791 -140.3996 -9.5785 -4.4681 -2.5151 9.4373 -9.6584 0.2211 -9.5785 -4.4681 -2.5151 179.0983 -108.4576 11.8330 6.3210 -81.1894 72.3121 26.6053 -19.3776 13.6156 -12.8536 -6541.8928 -2381.9793 -1365.5053 -204.8465 30.0281 -262.3321 245.0102 -62.8495 263.3375 -1554.2435 -1514.8249 -616.1201 88.8343 14.4338 -11.9773 0 -1435.8608706 6.914E-9 4.33E-5 7.0163773,-7.1807903,0.1644131,-7.1214036,-3.3219015,-1.8699486 C01 [X(C18H18Cl1N1O3)] 1.556036 -1.0787658 0.7469387 @ 0.000051439 -0.000105098 -0.000011349 -0.000035324 0.000003738 -0.000000125 0.000028144 0.000085037 0.000013308 -0.000062515 -0.000130196 0.000014791 -0.000042348 -0.000005402 -0.000033403 -0.000008878 -0.000013769 0.000117005 -0.000033052 -0.000049286 0.000026720 0.000014452 -0.000002100 0.000015365 0.000010902 0.000016451 -0.000027487 -0.000003365 0.000000202 -0.000038188 0.000028607 -0.000002744 0.000011823 0.000035137 -0.000002311 -0.000036098 0.000037238 -0.000030449 0.000013769 -0.000123544 -0.000152210 -0.000000901 -0.000100512 0.000156022 0.000005817 0.000020304 0.000037039 -0.000014855 -0.000048449 0.000039112 0.000075386 0.000105901 -0.000032222 0.000035339 0.000060337 0.000193384 -0.000000020 -0.000019708 -0.000015893 -0.000017330 -0.000041438 0.000029387 -0.000035933 0.000019840 -0.000015284 0.000003325 0.000031905 -0.000003118 0.000013338 0.000013178 0.000023703 -0.000067602 0.000003988 0.000000529 -0.000004109 0.000006611 0.000015465 -0.000002957 0.000005049 -0.000001532 -0.000013749 0.000001486 0.000005108 -0.000004230 0.000002375 0.000003157 0.000013077 -0.000000580 -0.000005633 0.000008292 0.000002492 -0.000016122 0.000003382 0.000003493 -0.000015461 0.000002484 -0.000014136 -0.000008581 0.000004275 -0.000007775 -0.000010183 -0.000001487 0.000025649 -0.000003866 -0.000019116 -0.000000717 0.000007999 -0.000015786 0.000019226 0.000001948 -0.000032208 0.000001584 -0.000000051 0.000004416 -0.000000311 0.000003471 0.000013083 0.000005645 -0.000003152 -0.000008770 0.000007671 0.000002912 -0.000009294 313.6504999999998 AuxInfo=1/0/N:17,11,9,10,23,22,7,8,21,20,13,6,18,16,15,12,19,14,1,5,2,4,3/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:41ClO1O1O1NCCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s5;s2s5;s3s12;s1s12;s14;s13;s16;s4s15s18;s16;s18;s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000282594 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H18ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.6504999999998 0 1 AuxInfo=1/0/N:17,11,9,10,23,22,7,8,21,20,13,6,18,16,15,12,19,14,1,5,2,4,3/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:41ClO1O1O1NCCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s5;s2s5;s3s12;s1s12;s14;s13;s16;s4s15s18;s16;s18;s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10046.inp" -scrdir="/scratch/" chk=000282594-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 000282594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000504 0.000114 0.087277 0.026833 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.902705e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2084.7990599279 274 636 274 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.6504999999998 AuxInfo=1/0/N:17,11,9,10,23,22,7,8,21,20,13,6,18,16,15,12,19,14,1,5,2,4,3/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:41ClO1O1O1NCCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s5;s2s5;s3s12;s1s12;s14;s13;s16;s4s15s18;s16;s18;s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.174018 0.000000 5.197597 4.700695 0.000000 2.968621 6.612553 5.492912 0.000000 3.132030 2.333465 2.794154 4.885344 0.000000 4.125226 2.849037 3.072168 5.895162 1.516635 0.000000 4.050283 3.121980 4.566590 6.267039 2.523254 1.552100 0.000000 5.519227 3.026105 3.336388 7.266676 2.559600 1.545793 2.572048 0.000000 5.467923 4.396221 5.351467 7.483166 3.886327 2.541131 1.549081 2.995488 0.000000 6.618631 4.330018 4.353432 8.327549 3.906951 2.532956 2.990635 1.549427 2.549818 0.000000 6.587485 4.518229 5.510305 8.610092 4.402537 2.969365 2.557900 2.559385 1.547000 1.547234 0.000000 2.786051 3.627925 2.411627 3.681898 1.417596 2.501945 3.480543 3.659400 4.752010 4.879489 5.454820 0.000000 3.349564 1.263996 3.797224 5.481239 1.415842 2.546257 3.192297 3.111026 4.625402 4.569362 4.965156 2.484478 0.000000 4.189343 4.689923 1.268698 4.225709 2.499367 3.146254 4.436217 3.925480 5.422383 5.011714 5.912269 1.513930 3.591783 0.000000 1.804978 4.338106 3.644075 2.413824 2.471854 3.566034 4.114165 4.897501 5.446539 6.051512 6.402277 1.383511 3.198563 2.499624 0.000000 4.698498 6.058766 2.413276 3.696443 3.852284 4.517878 5.665095 5.375092 6.595277 6.344727 7.213460 2.580675 4.886736 1.491219 2.898503 0.000000 3.444071 2.434759 4.255211 5.143389 2.515377 3.919810 4.631984 4.464256 6.107494 5.981640 6.479859 2.900718 1.524535 3.876190 3.255886 4.892309 0.000000 4.165986 6.497915 3.689823 2.417137 4.356493 5.198468 6.080792 6.302011 7.125789 7.308963 7.971126 2.940787 5.275989 2.532845 2.541431 1.421478 5.091581 0.000000 2.782526 5.792864 4.225131 1.268082 3.857731 4.857629 5.451286 6.155693 6.658455 7.237526 7.661763 2.540358 4.607426 2.957695 1.493066 2.540283 4.399003 1.495527 0.000000 6.113606 7.168717 2.857793 4.871309 5.008018 5.480973 6.732875 6.090904 7.481956 6.909243 7.943089 3.875657 6.045753 2.509821 4.314229 1.416027 6.046114 2.455304 3.833428 0.000000 5.287521 7.896205 4.866527 2.853618 5.771684 6.573232 7.419680 7.658445 8.395253 8.600099 9.274112 4.355751 6.664045 3.826879 3.838430 2.455722 6.363256 1.415210 2.508022 2.831962 0.000000 6.920553 8.451419 4.266553 5.097053 6.272451 6.793175 7.956648 7.480743 8.693525 8.258180 9.244472 5.028799 7.283367 3.806944 5.179467 2.448180 7.145323 2.829345 4.324680 1.410221 2.450550 0.000000 6.570924 8.769671 5.095760 4.263391 6.592466 7.261865 8.256586 8.169821 9.101319 9.017817 9.845236 5.221485 7.548257 4.320585 4.988251 2.829541 7.281490 2.447105 3.807066 2.449717 1.410519 1.417396 0.000000 4.383382 3.907375 2.665722 5.643443 2.097243 1.108709 2.163911 2.155761 2.763256 2.750496 3.317675 2.459832 3.404003 2.709157 3.506348 3.917809 4.596216 4.674861 4.557675 4.765643 5.972394 6.038107 6.553074 0.000000 4.168071 2.476162 5.174087 6.724824 2.782055 2.175254 1.104426 2.838829 2.189038 3.401638 2.841357 3.964012 2.926189 5.069446 4.538944 6.366541 4.371161 6.736701 5.975676 7.490108 8.108678 8.738464 9.010403 3.074374 0.000000 3.314678 3.651645 4.839838 5.501901 2.724354 2.190140 1.107002 3.524296 2.196959 3.988056 3.519914 3.314917 3.481381 4.421121 3.587292 5.450233 4.730901 5.622164 4.833938 6.618359 6.898547 7.725507 7.847124 2.494486 1.785191 0.000000 5.887245 3.512490 2.630051 7.279565 2.772015 2.171967 3.516178 1.104342 3.986886 2.197063 3.519597 3.614864 3.350917 3.498092 4.970083 4.916375 4.446718 6.008152 6.087429 5.454690 7.314679 6.863100 7.680272 2.468817 3.837202 4.342690 0.000000 5.662923 2.364355 4.096835 7.708730 2.830505 2.178821 2.844295 1.103637 3.401987 2.181779 2.833587 4.140517 2.850594 4.624101 5.296083 6.111505 4.203003 6.955738 6.658914 6.907030 8.346717 8.301189 8.938545 3.073977 2.665467 3.849503 1.790485 0.000000 5.795292 4.934235 6.397349 7.970476 4.695655 3.500285 2.181866 3.998360 1.107005 3.513705 2.194278 5.558061 5.288687 6.369070 6.069947 7.490857 6.748784 7.886529 7.278058 8.439223 9.129125 9.604301 9.915048 3.776790 2.505728 2.533099 5.035156 4.226971 0.000000 5.674878 5.179812 5.186266 7.300175 4.190013 2.825468 2.188600 3.412560 1.110605 2.828711 2.180579 4.768808 5.185123 5.228817 5.432788 6.240901 6.598103 6.783915 6.465295 7.019940 7.960863 8.156981 8.578529 2.588944 3.102522 2.507670 4.220446 4.086252 1.779424 0.000000 6.830547 5.119736 4.097783 8.194755 4.207617 2.815795 3.405296 2.189846 2.829002 1.110487 2.181831 4.898508 5.131000 4.780621 6.060409 5.961826 6.474629 6.981395 7.081221 6.377155 8.182952 7.669273 8.483885 2.572585 4.083632 4.220414 2.505629 3.097740 3.840327 2.654746 0.000000 7.576539 4.836297 4.938246 9.295118 4.727560 3.491966 3.994829 2.181410 3.512422 1.106828 2.192553 5.746355 5.208004 5.767553 6.983752 7.113281 6.556804 8.170291 8.171128 7.560045 9.451563 8.924889 9.785534 3.761957 4.228840 5.036781 2.537725 2.496201 4.359666 3.837884 1.778636 0.000000 7.552268 5.614027 6.314716 9.479901 5.449934 3.974335 3.518068 3.520164 2.190626 2.192152 1.107264 6.419369 6.068469 6.768404 7.349926 7.998924 7.580677 8.783999 8.542282 8.627762 10.034366 9.892471 10.535590 4.137817 3.850246 4.362087 4.363263 3.841341 2.537013 2.500511 2.503997 2.535619 0.000000 6.743081 4.150816 6.061466 9.030861 4.616084 3.377736 2.829485 2.828904 2.179017 2.179816 1.108957 5.840828 4.861031 6.454864 6.758969 7.834251 6.364866 8.550635 8.120044 8.642941 9.903274 9.977445 10.547334 4.006647 2.664266 3.844695 3.844898 2.653791 2.505108 3.092281 3.093659 2.505285 1.782059 0.000000 3.801104 3.279472 3.654748 4.839666 2.703790 4.148405 5.128408 4.661518 6.549103 6.191883 6.895428 2.658466 2.201728 3.264041 3.098967 4.132601 1.102935 4.415874 3.986971 5.183498 5.627391 6.243850 6.432913 4.609783 5.067774 5.208986 4.400552 4.593385 7.302013 6.891643 6.536308 6.751712 7.968412 6.917462 0.000000 4.401967 2.543094 4.996064 6.167524 3.371260 4.619724 5.288649 4.876910 6.707137 6.390521 6.897399 3.943070 2.130129 4.803645 4.355285 5.851859 1.100707 6.115868 5.467386 6.914932 7.353663 8.026179 8.218673 5.408063 4.850241 5.521029 4.837463 4.396632 7.315722 7.309441 7.005691 6.817677 7.997776 6.630285 1.799238 0.000000 2.787004 3.012220 4.967355 4.591649 3.020790 4.451222 4.903351 5.246948 6.442144 6.704411 7.024868 3.168187 2.175704 4.340724 3.038629 5.156468 1.104763 5.048905 4.091579 6.420127 6.245204 7.392972 7.317234 5.078533 4.622816 4.770885 5.349361 5.013928 6.959925 6.918191 7.170652 7.374765 8.121502 6.909016 1.791614 1.782614 0.000000 6.710492 7.145766 2.516356 5.823462 5.091994 5.383717 6.749613 5.725707 7.373245 6.451660 7.629398 4.193628 6.122085 2.690079 4.919981 2.163421 6.245505 3.437185 4.701533 1.094418 3.926132 2.190546 3.451426 4.668273 7.503157 6.807124 4.962559 6.570961 8.395725 6.919376 5.880979 6.980339 8.262681 8.341473 5.388876 7.023234 6.784949 0.000000 5.321349 8.395229 5.816288 2.505071 6.364330 7.231132 7.920700 8.423682 8.944295 9.384049 9.938071 4.957754 7.169771 4.692813 4.161451 3.436790 6.782169 2.161915 2.682778 3.925979 1.094281 3.452673 2.191868 6.687546 8.564864 7.279963 8.167566 9.059871 9.586126 8.531692 9.007698 10.281934 10.710996 10.533472 6.129307 7.774789 6.490172 5.019957 0.000000 8.001004 9.330415 4.929465 6.169378 7.179523 7.607700 8.822117 8.160080 9.461197 8.846596 9.914228 6.003438 8.193019 4.683136 6.246086 3.440285 8.068135 3.924186 5.419485 2.174867 3.441235 1.094844 2.181131 6.814530 9.627137 8.652909 7.463064 9.010774 10.402429 8.877647 8.189156 9.433902 10.498881 10.683196 7.130006 8.898916 8.381548 2.528766 4.359722 0.000000 7.460530 9.837123 6.168679 4.923201 7.670635 8.339168 9.297094 9.256764 10.117097 10.074791 10.890160 6.288097 8.607515 5.415466 5.964016 3.924448 8.281548 3.439000 4.681321 3.440661 2.174606 2.181266 1.094909 7.610321 10.061105 8.844122 8.760654 10.032822 10.905945 9.554793 9.505856 10.840516 11.553507 11.612110 7.422460 9.205572 8.263520 4.358540 2.529950 2.510854 0.000000 C18H18ClNO3 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 0 313.6504999999998 AuxInfo=1/0/N:17,11,9,10,23,22,7,8,21,20,13,6,18,16,15,12,19,14,1,5,2,4,3/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:41ClO1O1O1NCCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s5;s2s5;s3s12;s1s12;s14;s13;s16;s4s15s18;s16;s18;s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3737571 0.1675286 0.1399392 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= 15931 NPrTT= 80736 LenC2= 13870 LenP2D= 43605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.54D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 263 263 264 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1435.33689782009 -1433.86555968481 1.471338135286 -1435.18886557009 -1.323305885277 -1434.61001592632 0.578849643768 -1435.77118960534 -1.161173679026 -1435.72311291492 0.048076690419 -1435.02970016902 0.693412745902 -1435.02961093941 0.000089229608 -1434.55574753176 0.473863407654 -1433.25512097760 1.300626554162 -1431.02448786979 2.230633107808 -1435.61360147279 -4.589113602999 -1435.17553580389 0.438065668901 -1435.83303076414 -0.657494960251 -1435.84906872561 -0.016037961474 -1435.85995596535 -0.010887239733 -1435.86068075800 -0.000724792651 -1435.86078734147 -0.000106583473 -1435.86082725214 -0.000039910671 -1435.86084270465 -0.000015452510 -1435.86084785300 -0.000005148348 -1435.86084842766 -0.000000574661 -1435.86084859859 -0.000000170926 -1435.86084860857 -0.000000009985 -1435.86084860946 -0.000000000890 -1435.86084860961 -0.000000000147 -1435.86084860969 -0.000000000082 -1435.86084861 27 1.429759832102e+03 -7.536419651607e+03 2.585999910968e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132158. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 1.33D+03 2.18D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 4.07D+02 2.69D+00. 123 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 9.85D-01 1.39D-01. 123 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 7.02D-04 1.62D-03. 91 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 1.52D-07 4.39D-05. 16 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 2.39D-11 3.80D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 4.94D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-14 Solved reduced A of dimension 602 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.247 12.173 233.146 27.355 -19.729 154.816 651.495 -45.645 557.296 143.562 -122.919 305.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5026.100S 2018-03-30T23:28:41.000+02:00 -100.73205 -18.78929 -18.78579 -18.74490 -14.05316 -10.02562 -10.02480 -10.01320 -10.00435 -9.99883 -9.95747 -9.95654 -9.94644 -9.94601 -9.94468 -9.94403 -9.94318 -9.90382 -9.88955 -9.88728 -9.88673 -9.88484 -9.87969 -9.21072 -7.03671 -7.02338 -7.02158 -0.98546 -0.98031 -0.95920 -0.88347 -0.82679 -0.81503 -0.76005 -0.74713 -0.72151 -0.70787 -0.68839 -0.66403 -0.65847 -0.64462 -0.60679 -0.59320 -0.56528 -0.55024 -0.54348 -0.52566 -0.51090 -0.49068 -0.47702 -0.46525 -0.45284 -0.43563 -0.43235 -0.41866 -0.41585 -0.41233 -0.40557 -0.40368 -0.39427 -0.39050 -0.38560 -0.38307 -0.37953 -0.36958 -0.35821 -0.35399 -0.35170 -0.34772 -0.34177 -0.33758 -0.32911 -0.32188 -0.31375 -0.30094 -0.29352 -0.28978 -0.27726 -0.27513 -0.26897 -0.26449 -0.26393 -0.25716 -0.24358 -0.23688 -0.21874 -0.20889 -0.16822 -0.09922 -0.08011 -0.03983 -0.03791 -0.02700 0.00774 0.07493 0.07895 0.08363 0.09257 0.10437 0.10545 0.10774 0.11237 0.11579 0.11808 0.12554 0.12890 0.13513 0.14440 0.14735 0.15029 0.15783 0.16187 0.16312 0.17260 0.17844 0.18005 0.18439 0.18556 0.19431 0.19898 0.20105 0.20708 0.21012 0.21789 0.22535 0.22612 0.22773 0.23155 0.23714 0.24052 0.24820 0.25815 0.26180 0.27061 0.27335 0.28329 0.28760 0.29335 0.29635 0.30076 0.30426 0.30776 0.31708 0.31975 0.32379 0.33148 0.33600 0.34470 0.34907 0.35518 0.35966 0.36489 0.36961 0.37247 0.37821 0.38252 0.38844 0.39127 0.39578 0.41116 0.41358 0.41849 0.42999 0.44563 0.44752 0.45414 0.46381 0.46927 0.47937 0.48149 0.48271 0.49130 0.50026 0.50259 0.51632 0.51786 0.53148 0.54196 0.55296 0.55416 0.56748 0.58570 0.59286 0.59695 0.62522 0.63723 0.64447 0.66747 0.67329 0.67513 0.69547 0.70937 0.71727 0.72675 0.76147 0.76382 0.77670 0.80271 0.80850 0.81765 0.84190 0.85515 0.86426 0.87009 0.87839 0.90667 0.91167 0.92156 0.93721 0.94493 0.96422 0.97409 0.97720 0.98343 0.98894 1.00023 1.02512 1.04248 1.06431 1.07357 1.08894 1.09559 1.10265 1.10477 1.12096 1.12331 1.13129 1.14311 1.14733 1.17131 1.17699 1.20551 1.21471 1.22072 1.24753 1.25642 1.28347 1.28960 1.30903 1.38431 1.43068 1.46020 1.46257 1.54537 1.64492 1.69706 1.72247 5.88127 5.89199 5.92950 8.84570 22.23463 22.41621 22.43566 22.49302 22.52472 22.54422 22.56611 22.60178 22.60925 22.61283 22.62286 22.65979 22.67029 22.67727 22.68027 22.69903 22.72638 22.75518 31.54691 41.51049 41.54355 41.55703 217.75622 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.058718 -0.251789 -0.162925 -0.161711 -0.218078 -0.002461 -0.420336 -0.441640 -0.396571 -0.402806 -0.389264 0.483287 0.215352 -0.107444 -0.609515 0.326521 -0.780793 0.280747 0.008238 -0.371349 -0.359737 -0.225077 -0.222341 0.199001 0.249828 0.199865 0.236996 0.244997 0.203447 0.188640 0.190291 0.202401 0.196196 0.201017 0.238907 0.264639 0.255070 0.292913 0.294918 0.245608 0.246240 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O O N C C C C C C C C C C C C C C C C C C 0.058718 -0.251789 -0.162925 -0.161711 -0.218078 0.196540 0.029358 0.040353 -0.004484 -0.010114 0.007949 0.483287 0.215352 -0.107444 -0.609515 0.326521 -0.022177 0.280747 0.008238 -0.078436 -0.064819 0.020531 0.023898 0.00000 -1.50691755e+00 -1.35207779e+00 -2.11003753e-01 3.22246791e+02 1.21727863e+01 2.33145853e+02 2.73546715e+01 -1.97289865e+01 1.54815707e+02 -7.0880 -0.0011 -0.0010 0.0012 6.1715 17.0026 31.5496 37.4533 59.5928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3331 36.5475 59.2395 66.0451 80.0173 96.1656 112.9967 121.9089 130.8734 152.4769 170.6208 183.1388 206.0287 228.6986 235.9494 254.7363 287.9241 308.8135 326.6270 336.7744 352.8461 371.2174 400.4493 420.8089 429.0725 451.5527 452.2280 469.9545 472.4679 514.7485 523.8329 569.4640 591.4754 624.8151 685.2703 694.7196 701.2201 729.5600 749.1249 791.2191 796.4765 807.6986 824.1121 841.2524 846.1895 854.0175 898.6221 902.2551 921.0819 930.3429 946.2719 989.0425 997.6454 1009.8878 1015.8897 1032.7512 1041.1690 1045.7806 1058.5061 1063.9113 1072.7108 1083.0318 1113.0265 1121.8353 1149.7512 1174.3797 1192.5529 1212.8851 1235.8035 1247.8750 1252.1063 1258.6145 1269.6495 1284.4101 1291.3924 1303.3535 1324.1694 1332.3030 1337.3027 1343.5838 1346.8195 1379.3092 1399.8337 1402.1771 1439.6499 1449.9873 1462.8973 1464.2861 1466.1064 1471.2894 1472.3547 1473.7176 1483.9696 1536.8624 1550.8394 1553.6375 1594.6400 1599.2818 1606.2522 2961.3575 2963.9796 2973.2796 2991.2423 2996.7613 2998.5479 3015.2855 3028.9728 3032.9634 3041.0206 3070.8585 3085.6671 3091.8150 3124.3532 3141.8046 3155.3345 3165.2242 3175.3251 5.4143 5.8750 4.8633 6.8628 4.6385 2.8810 5.3660 3.7343 1.6797 2.5562 4.3219 5.7306 6.0455 3.3705 2.1489 5.5623 8.5824 3.8950 7.2591 2.5703 4.4807 11.2936 4.6281 3.9198 3.4431 2.8811 4.7797 2.9567 5.2706 2.3383 7.4699 4.7300 3.6951 7.1725 4.9479 6.5052 4.4222 2.7300 4.3442 1.4872 3.4829 1.8934 4.1726 3.5378 2.9731 2.9569 2.0574 1.5185 1.8535 1.6397 2.6059 2.1944 1.3974 4.0014 1.3703 1.7265 2.3687 1.8525 1.2334 2.3160 1.3755 2.9950 2.5817 2.8794 2.3957 1.0767 1.5786 2.6620 1.8995 2.7272 1.6124 1.3039 1.9768 2.1593 2.7179 1.2961 1.3961 1.3686 1.5365 1.4656 1.4839 1.2120 1.4887 9.8749 2.4325 1.0765 1.0872 1.0889 1.0583 2.2391 1.1741 1.0865 1.0906 10.0538 10.6613 11.3847 7.9411 8.2422 6.7139 1.0635 1.0641 1.0621 1.0830 1.0634 1.0367 1.0648 1.0960 1.0926 1.1018 1.1011 1.1038 1.0979 1.0998 1.0865 1.0903 1.0949 1.1006 0.0031 0.0046 0.0101 0.0176 0.0175 0.0157 0.0404 0.0327 0.0170 0.0350 0.0741 0.1132 0.1512 0.1039 0.0705 0.2127 0.4192 0.2189 0.4563 0.1718 0.3287 0.9169 0.4373 0.4090 0.3735 0.3461 0.5759 0.3847 0.6932 0.3650 1.2077 0.9037 0.7616 1.6498 1.3690 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