Gaussian 09 GINC-KIMIK2027 CBGUSER 000240102 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 309.66509999999977 0 1 AuxInfo=1/0/N:23,18,22,20,21,16,17,15,13,12,10,19,11,14,6,8,9,7,1,4,5,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1/rA:39ClO1NN2N2C3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s3s5;s4s9;s7;s6;s8;s1s12;s13s14;s11;s11;s3;s2s3;s16;s17;s20s21;s19;s10;s10;s12;s13;s15;s16;s17;s18;s18;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26978.inp" -scrdir="/scratch/" chk=000240102.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 000240102 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 3 4 4 5 5 6 6 6 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 18 19 20 20 21 21 22 23 23 23 14 19 9 18 19 7 10 8 9 7 8 12 11 13 10 24 25 16 17 14 26 15 27 15 28 20 29 21 30 31 32 33 23 22 34 22 35 36 37 38 39 1.7231 1.2153 1.4162 1.4923 1.4446 1.298 1.4696 1.4179 1.311 1.4881 1.4144 1.408 1.4922 1.4182 1.5305 1.1175 1.1151 1.4039 1.4023 1.389 1.0939 1.3867 1.0916 1.4041 1.0913 1.3965 1.0902 1.3981 1.0905 1.1014 1.1034 1.111 1.4885 1.3996 1.0891 1.3981 1.089 1.089 1.0994 1.1011 1.107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 18 7 8 7 7 8 4 4 6 5 5 6 3 3 5 4 4 4 9 9 24 7 7 16 6 6 14 8 8 15 1 1 12 13 13 14 11 11 20 11 11 21 3 3 3 31 31 32 2 2 3 16 16 22 17 17 22 20 20 21 19 19 19 37 37 38 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 18 19 19 10 9 8 12 12 6 11 11 6 13 13 5 10 10 9 24 25 24 25 25 16 17 17 14 26 26 15 27 27 12 15 15 14 28 28 20 29 29 21 30 30 31 32 33 32 33 33 3 23 23 22 34 34 22 35 35 21 36 36 37 38 39 38 39 39 117.1066 126.1057 116.0219 120.5215 123.5415 122.1183 118.7418 119.1397 126.6385 116.8502 116.5108 124.5937 115.2141 120.0082 119.6272 117.783 122.5882 109.4257 112.8778 106.7545 108.9059 113.8008 105.0956 119.4938 120.3134 120.1891 119.6017 119.9592 120.4389 120.4067 118.9925 120.6 119.2725 118.7885 121.9389 118.8976 120.8731 120.2292 119.7169 120.0737 120.2091 119.7186 119.9468 120.331 110.5919 111.5421 109.8458 109.8536 107.4925 107.3798 116.7977 123.7839 119.3443 120.1658 119.8463 119.9879 120.1605 119.7962 120.0426 120.0462 119.9395 120.014 113.3238 110.3833 111.217 108.265 105.7905 107.5921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 9 9 9 19 19 19 9 9 18 18 10 10 7 7 7 9 9 8 8 8 8 12 12 7 7 12 12 7 7 8 8 4 4 6 6 5 5 6 6 3 3 3 5 5 5 7 7 17 17 7 7 16 16 6 6 26 26 8 8 27 27 1 1 12 12 11 11 29 29 11 11 30 30 2 2 2 3 3 3 16 16 34 34 17 17 35 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 9 18 18 18 18 18 18 19 19 19 19 7 7 10 10 10 8 8 9 9 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 10 10 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 5 10 5 10 31 32 33 31 32 33 2 23 2 23 6 11 9 24 25 6 13 3 10 4 11 4 11 5 13 5 13 14 26 14 26 16 17 16 17 15 27 15 27 4 24 25 4 24 25 20 29 20 29 21 30 21 30 1 15 1 15 14 28 14 28 13 28 13 28 22 34 22 34 22 35 22 35 37 38 39 37 38 39 21 36 21 36 20 36 20 36 152.8741 -27.5696 -16.6572 162.8991 82.8996 -39.6724 -158.6123 -106.5024 130.9256 11.9857 169.3075 -13.7043 -0.3235 176.6647 1.6043 -178.674 62.3842 -59.0633 -174.0387 40.2289 -144.7214 -178.8051 1.6607 -37.2688 143.0087 142.6254 -37.0972 -5.1639 -179.9913 174.9424 0.1149 -179.2619 0.5548 0.6354 -179.5478 128.7948 -50.5056 -51.4548 129.2449 -175.9549 3.7229 -0.6603 179.0175 113.5355 -122.6487 -5.781 -66.9222 56.8936 173.7613 -179.6818 0.0975 -0.3806 179.3987 179.9298 0.6169 0.6343 -178.6785 179.2195 -0.8745 -0.5964 179.3097 0.4406 -179.6871 -179.232 0.6403 -179.7632 0.3637 0.3304 -179.5428 -0.0992 179.8335 -179.8782 0.0545 -0.4094 179.9009 178.9008 -0.7889 130.9026 9.2811 -110.0673 -45.8627 -167.4842 73.1674 0.3239 -179.8577 -179.6087 0.2097 -0.068 -179.8863 179.6209 -0.1974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 234 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 39 39 39 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= 15225 NPrTT= 77558 LenC2= 13128 LenP2D= 41559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.54D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00453 0.00805 0.00996 0.01131 0.01224 0.01536 0.01635 0.01723 0.01736 0.01825 0.01868 0.01930 0.02028 0.02064 0.02075 0.02087 0.02096 0.02101 0.02106 0.02111 0.02116 0.02127 0.02131 0.02146 0.02188 0.02350 0.02958 0.03528 0.03626 0.06872 0.07001 0.07237 0.07390 0.07618 0.08423 0.10916 0.11706 0.14756 0.15686 0.15844 0.15999 0.16000 0.16001 0.16003 0.16006 0.16018 0.16033 0.16056 0.16106 0.16224 0.16397 0.18882 0.19969 0.21992 0.22001 0.22334 0.22486 0.23459 0.24124 0.24413 0.24782 0.24836 0.24964 0.25000 0.25161 0.27286 0.27892 0.28831 0.29964 0.31812 0.31981 0.32426 0.32687 0.32890 0.33224 0.33271 0.33518 0.33592 0.33641 0.33686 0.34247 0.34614 0.34646 0.34673 0.34755 0.34907 0.34918 0.34927 0.34947 0.35567 0.37246 0.39365 0.40616 0.40951 0.41611 0.41844 0.42416 0.43582 0.44474 0.45003 0.45751 0.45810 0.46176 0.46609 0.46940 0.49304 0.59703 0.61957 0.67330 0.92350 RFO step: Lambda=-4.49102686D-08. 1 2 0.00110136 0.00000067 0.00000046 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.44676 2.38746 2.66477 2.81768 2.71688 2.50670 2.80186 2.66159 2.48436 2.82914 2.72902 2.69563 2.83089 2.69774 2.89468 2.10134 2.07552 2.68625 2.68619 2.64290 2.06635 2.64993 2.06739 2.67224 2.06683 2.66797 2.06945 2.66326 2.06794 2.08755 2.08097 2.07790 2.86498 2.67159 2.07012 2.67598 2.07044 2.07063 2.08299 2.08019 2.08251 2.05695 2.20396 2.02073 2.03813 2.12857 2.13366 2.07724 2.07218 2.16637 2.03175 2.08505 2.17415 2.02938 2.07462 2.13325 2.06527 2.08401 1.86721 1.95992 1.90314 1.86233 1.97202 1.90008 2.12135 2.08564 2.07526 2.10084 2.08430 2.09781 2.12494 2.05443 2.10381 2.08260 2.07589 2.12468 2.06805 2.11103 2.10405 2.10276 2.09178 2.08838 2.10389 2.06540 2.11388 1.94561 1.91689 1.87044 1.92380 1.88562 1.92050 2.07085 2.11783 2.09382 2.09790 2.08970 2.09557 2.09786 2.09156 2.09377 2.08865 2.09720 2.09733 1.95673 1.86977 1.93392 1.93041 1.85283 1.92101 2.76510 -0.33721 -0.31385 2.86703 1.51673 -0.62070 -2.70659 -1.68094 2.46482 0.37893 3.04880 -0.13178 -0.03129 3.07132 -0.01761 3.11926 1.24652 -0.79108 -2.89851 0.71894 -2.53200 -3.02312 0.07878 -0.67429 2.47216 2.48356 -0.65318 -0.08373 -3.11335 3.04166 0.01203 -3.13114 -0.01299 0.02612 -3.13891 2.59726 -0.49746 -0.54881 2.63965 -3.08021 0.06052 -0.04140 3.09932 1.75783 -2.42424 -0.33672 -1.34562 0.75549 2.84302 -3.09855 0.01802 -0.00356 3.11301 3.10612 -0.03001 0.01016 -3.12597 3.11006 -0.03706 -0.00791 3.12816 0.03153 -3.12058 -3.10917 0.02191 -3.13893 0.01314 0.00816 -3.12296 -0.00547 3.13105 -3.12209 0.01443 -0.00775 3.13219 3.12822 -0.01502 2.29922 0.17840 -1.91736 -0.80232 -2.92315 1.26428 0.00796 -3.13527 -3.12854 0.01142 -0.00138 -3.14134 -3.14132 0.00191 0.00004 0.00000 0.00003 0.00000 -0.00007 -0.00003 -0.00001 0.00000 -0.00005 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00004 0.00000 0.00000 0.00004 0.00003 -0.00005 -0.00009 0.00000 0.00008 -0.00003 0.00005 0.00003 0.00002 -0.00005 0.00005 -0.00003 -0.00002 -0.00019 0.00005 0.00013 0.00002 0.00002 -0.00003 -0.00010 0.00005 -0.00006 0.00006 0.00016 -0.00009 -0.00010 0.00007 0.00003 -0.00011 0.00009 0.00002 -0.00006 0.00005 0.00001 -0.00012 -0.00006 0.00018 -0.00009 0.00001 0.00008 -0.00002 -0.00003 0.00005 -0.00002 0.00008 -0.00006 0.00001 0.00005 -0.00006 -0.00005 0.00006 -0.00001 0.00003 -0.00016 0.00013 0.00000 0.00005 -0.00005 0.00000 -0.00004 0.00004 0.00000 -0.00006 0.00006 0.00000 -0.00011 0.00016 -0.00022 0.00010 0.00008 0.00113 0.00100 0.00124 0.00111 -0.00149 -0.00147 -0.00145 -0.00159 -0.00157 -0.00155 -0.00015 -0.00017 -0.00003 -0.00006 0.00007 0.00007 -0.00004 -0.00007 0.00006 0.00034 0.00018 -0.00020 -0.00007 0.00010 0.00010 0.00008 0.00007 -0.00035 -0.00018 -0.00032 -0.00015 0.00013 0.00005 0.00010 0.00002 -0.00019 -0.00020 -0.00019 -0.00019 0.00024 0.00027 0.00008 0.00010 0.00004 0.00008 0.00009 -0.00008 -0.00005 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00005 0.00003 0.00013 0.00011 0.00005 0.00001 0.00003 -0.00002 -0.00013 -0.00008 -0.00011 -0.00006 0.00000 0.00006 0.00002 0.00008 0.00002 0.00004 0.00002 0.00005 -0.00135 -0.00100 -0.00112 -0.00133 -0.00098 -0.00110 0.00000 -0.00002 -0.00006 -0.00008 -0.00001 0.00001 -0.00003 -0.00002 3.44705 2.38750 2.66492 2.81767 2.71661 2.50668 2.80186 2.66158 2.48425 2.82901 2.72900 2.69567 2.83093 2.69768 2.89463 2.10133 2.07552 2.68628 2.68613 2.64289 2.06634 2.65000 2.06739 2.67218 2.06681 2.66793 2.06944 2.66332 2.06794 2.08754 2.08100 2.07790 2.86507 2.67164 2.07012 2.67593 2.07045 2.07063 2.08303 2.08022 2.08246 2.05686 2.20396 2.02081 2.03810 2.12862 2.13369 2.07725 2.07213 2.16642 2.03172 2.08503 2.17395 2.02943 2.07474 2.13327 2.06529 2.08398 1.86711 1.95997 1.90308 1.86239 1.97218 1.89998 2.12125 2.08571 2.07529 2.10073 2.08439 2.09782 2.12488 2.05448 2.10382 2.08248 2.07583 2.12486 2.06797 2.11105 2.10412 2.10274 2.09175 2.08843 2.10387 2.06548 2.11382 1.94562 1.91694 1.87037 1.92375 1.88568 1.92050 2.07089 2.11767 2.09395 2.09790 2.08975 2.09552 2.09785 2.09152 2.09381 2.08866 2.09714 2.09739 1.95673 1.86966 1.93408 1.93019 1.85292 1.92109 2.76623 -0.33621 -0.31261 2.86814 1.51524 -0.62217 -2.70803 -1.68253 2.46325 0.37738 3.04865 -0.13195 -0.03133 3.07126 -0.01755 3.11933 1.24648 -0.79115 -2.89846 0.71928 -2.53182 -3.02332 0.07871 -0.67418 2.47226 2.48364 -0.65311 -0.08408 -3.11353 3.04134 0.01188 -3.13102 -0.01295 0.02622 -3.13889 2.59707 -0.49765 -0.54900 2.63946 -3.07996 0.06079 -0.04133 3.09942 1.75787 -2.42417 -0.33663 -1.34570 0.75544 2.84299 -3.09855 0.01800 -0.00355 3.11300 3.10611 -0.03002 0.01015 -3.12599 3.11011 -0.03702 -0.00778 3.12827 0.03159 -3.12057 -3.10914 0.02189 -3.13906 0.01305 0.00805 -3.12302 -0.00547 3.13111 -3.12207 0.01451 -0.00774 3.13223 3.12824 -0.01497 2.29787 0.17740 -1.91848 -0.80365 -2.92412 1.26318 0.00796 -3.13529 -3.12860 0.01134 -0.00138 -3.14133 -3.14135 0.00189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000011 0.006562 0.001101 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.162060e-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 1 2 3 3 3 4 4 5 5 6 6 6 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 18 19 20 20 21 21 22 23 23 23 14 19 9 18 19 7 10 8 9 7 8 12 11 13 10 24 25 16 17 14 26 15 27 15 28 20 29 21 30 31 32 33 23 22 34 22 35 36 37 38 39 1.8239 1.2634 1.4101 1.4911 1.4377 1.3265 1.4827 1.4085 1.3147 1.4971 1.4441 1.4265 1.498 1.4276 1.5318 1.112 1.0983 1.4215 1.4215 1.3986 1.0935 1.4023 1.094 1.4141 1.0937 1.4118 1.0951 1.4093 1.0943 1.1047 1.1012 1.0996 1.5161 1.4137 1.0955 1.4161 1.0956 1.0957 1.1023 1.1008 1.102 -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 = -0.0001|-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 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 9 9 18 7 8 7 7 8 4 4 6 5 5 6 3 3 5 4 4 4 9 9 24 7 7 16 6 6 14 8 8 15 1 1 12 13 13 14 11 11 20 11 11 21 3 3 3 31 31 32 2 2 3 16 16 22 17 17 22 20 20 21 19 19 19 37 37 38 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 18 19 19 10 9 8 12 12 6 11 11 6 13 13 5 10 10 9 24 25 24 25 25 16 17 17 14 26 26 15 27 27 12 15 15 14 28 28 20 29 29 21 30 30 31 32 33 32 33 33 3 23 23 22 34 34 22 35 35 21 36 36 37 38 39 38 39 39 117.8546 126.2774 115.779 116.7761 121.9584 122.2498 119.0168 118.727 124.1239 116.4107 119.4648 124.5694 116.2749 118.8667 122.2263 118.3312 119.4047 106.9833 112.2952 109.0422 106.7038 112.9882 108.8663 121.5445 119.4984 118.9038 120.3693 119.4214 120.1956 121.7502 117.7102 120.5395 119.3242 118.9398 121.7352 118.4908 120.9534 120.553 120.479 119.8502 119.6554 120.5439 118.3389 121.1165 111.4753 109.8298 107.1682 110.2255 108.038 110.0368 118.6512 121.3429 119.9672 120.2007 119.7311 120.0675 120.1983 119.8377 119.964 119.671 120.1608 120.1681 112.1123 107.13 110.8054 110.6042 106.1592 110.0655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 19 19 9 9 9 19 19 19 9 9 18 18 10 10 7 7 7 9 9 8 8 8 8 12 12 7 7 12 12 7 7 8 8 4 4 6 6 5 5 6 6 3 3 3 5 5 5 7 7 17 17 7 7 16 16 6 6 26 26 8 8 27 27 1 1 12 12 11 11 29 29 11 11 30 30 2 2 2 3 3 3 16 16 34 34 17 17 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 9 9 9 9 18 18 18 18 18 18 19 19 19 19 7 7 10 10 10 8 8 9 9 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 10 10 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 5 10 5 10 31 32 33 31 32 33 2 23 2 23 6 11 9 24 25 6 13 3 10 4 11 4 11 5 13 5 13 14 26 14 26 16 17 16 17 15 27 15 27 4 24 25 4 24 25 20 29 20 29 21 30 21 30 1 15 1 15 14 28 14 28 13 28 13 28 22 34 22 34 22 35 22 35 37 38 39 37 38 39 21 36 21 36 20 36 20 158.4288 -19.3205 -17.9822 164.2685 86.9021 -35.5635 -155.076 -96.3106 141.2238 21.7113 174.6831 -7.5502 -1.7931 175.9736 -1.0092 178.7206 71.4205 -45.3258 -166.0725 41.1922 -145.0728 -173.212 4.5139 -38.6337 141.6442 142.2975 -37.4246 -4.7973 -178.3819 174.2741 0.6895 -179.4014 -0.7446 1.4968 -179.8464 148.8122 -28.5022 -31.4446 151.241 -176.4829 3.4674 -2.3723 177.5779 100.7163 -138.899 -19.2926 -77.0982 43.2865 162.8928 -177.5337 1.0324 -0.2038 178.3624 177.9678 -1.7192 0.5821 -179.1048 178.1931 -2.1231 -0.4532 179.2305 1.8067 -178.796 -178.1421 1.2552 -179.8476 0.7526 0.4675 -178.9323 -0.3134 179.3958 -178.8824 0.8268 -0.4443 179.4611 179.2339 -0.8607 131.7356 10.2214 -109.8566 -45.9696 -167.4839 72.4381 0.456 -179.6375 -179.2521 0.6543 -0.0789 -179.9853 -179.9841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.66509999999977 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0.75363 0.52285 0.90124 0.95220 0.77507 -0.04803 0.16126 0.20934 1.17436 0.81396 0.75320 0.54045 0.88830 0.82485 0.91440 0.14418 0.20654 0.12171 1.17437 0.81397 0.75408 0.54538 0.88471 0.80238 0.93564 0.10127 0.15998 0.23161 1.17423 0.81435 0.73053 0.72049 0.98190 0.75618 0.95279 0.22444 0.09471 0.21363 1.17457 0.81410 0.80122 0.22472 0.80471 0.92602 0.75311 0.09134 0.06193 0.11727 1.17438 0.81411 0.75580 0.51055 0.87955 0.81191 0.93113 0.04826 0.14583 0.15395 1.17438 0.81411 0.75547 0.51510 0.88902 0.81730 0.91605 0.10795 0.21569 0.02306 1.17440 0.81413 0.75640 0.52582 0.89749 0.81181 0.90829 0.16181 0.18390 0.00632 1.17416 0.81426 0.72963 0.69182 0.95606 0.86433 0.93406 0.21668 0.14012 0.22740 0.50367 0.24789 0.51113 0.22450 0.51015 0.20424 0.51379 0.22747 0.51305 0.22720 0.51772 0.22563 0.51582 0.22422 0.51324 0.25287 0.50980 0.23155 0.49803 0.21349 0.51877 0.24727 0.51893 0.24824 0.51880 0.24685 0.50613 0.25200 0.50706 0.24737 0.49791 0.23006 1.3264 -0.7582 -1.4050 2.0756 -149.6940 -138.8357 -135.9552 15.8662 10.1473 -5.6160 -8.1990 2.6593 5.5398 15.8662 10.1473 -5.6160 100.6790 65.6103 10.4602 -37.8706 25.2413 -27.1205 -4.0371 34.3342 3.2601 18.9811 -7724.9455 -3937.8510 -709.2250 776.7752 326.5542 315.8848 -84.4633 112.9307 -32.0346 -1806.2051 -1277.0572 -810.5780 -107.2373 31.4276 118.2482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:23,18,22,20,21,16,17,15,13,12,10,19,11,14,6,8,9,7,1,4,5,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1/rA:39ClO1NN2N2C3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s3s5;s4s9;s7;s6;s8;s1s12;s13s14;s11;s11;s3;s2s3;s16;s17;s20s21;s19;s10;s10;s12;s13;s15;s16;s17;s18;s18;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.266883 0.000000 8.294266 2.324865 0.000000 6.434595 5.567214 3.338325 0.000000 6.054635 4.217607 2.386216 3.067764 0.000000 4.127251 6.505881 4.380266 2.495806 2.525364 0.000000 5.300365 6.294121 4.112009 1.326489 3.045724 1.497114 0.000000 4.652262 5.624106 3.686478 3.110228 1.408452 1.444136 2.575705 0.000000 6.919833 3.648753 1.410138 2.423126 1.314665 3.034817 2.971930 2.381647 0.000000 6.686673 4.839155 2.526870 1.482682 2.460124 2.835646 2.393740 2.817452 1.531799 0.000000 5.567319 7.330549 5.298885 2.402387 4.363024 2.586857 1.498040 3.836503 4.326399 3.766051 0.000000 2.789513 7.892214 5.791811 3.678719 3.791485 1.426465 2.519514 2.469931 4.426843 4.107141 3.038754 0.000000 4.098287 6.433792 4.757330 4.503410 2.408715 2.472675 3.863761 1.427584 3.565276 4.088642 4.988368 2.818987 0.000000 1.823946 8.444693 6.480967 4.879933 4.231302 2.451126 3.808865 2.828459 5.117872 5.017956 4.405170 1.398565 2.420300 0.000000 2.796884 7.821971 6.068866 5.239758 3.715041 2.864042 4.360579 2.472090 4.794857 5.036386 5.239660 2.456859 1.402281 1.414091 0.000000 5.250017 7.969544 6.115276 3.655177 4.878655 3.056390 2.548118 4.219177 5.154077 4.902423 1.421503 3.132527 5.125700 4.299530 5.186333 0.000000 6.638371 7.950650 5.948717 2.851603 5.460388 3.829858 2.522251 5.072318 5.140837 4.308438 1.421469 4.235609 6.286712 5.628185 6.537716 2.448375 0.000000 9.256725 2.702354 1.491053 3.427501 3.685884 5.191001 4.511627 4.826206 2.485259 2.869009 5.498038 6.602818 6.040220 7.488800 7.271520 6.487944 5.797761 0.000000 9.031584 1.263391 1.437710 4.695464 2.983438 5.351997 5.303256 4.391692 2.540604 3.885416 6.448634 6.714217 5.177794 7.210285 6.567011 7.073247 7.204934 2.480897 0.000000 6.086037 9.080146 7.331280 4.812884 6.251870 4.450047 3.840367 5.626461 6.469927 6.166060 2.459642 4.353812 6.482112 5.444822 6.431784 1.411828 2.824806 7.556387 8.275763 0.000000 7.311144 9.066239 7.194358 4.234690 6.714902 5.009794 3.821513 6.289240 6.459393 5.704374 2.458249 5.199320 7.431068 6.539807 7.559461 2.824956 1.409338 6.975327 8.390320 2.446618 0.000000 7.069853 9.587548 7.812200 5.050514 7.057386 5.265241 4.341321 6.526224 7.037303 6.507416 2.844015 5.252528 7.519775 6.465991 7.518564 2.449491 2.449315 7.777247 8.876239 1.413747 1.416067 0.000000 8.540084 2.426373 2.557936 5.389512 2.834432 5.347516 5.701684 4.111719 3.038777 4.523215 6.904043 6.559205 4.493458 6.767602 5.881630 7.332148 7.880304 3.889886 1.516082 8.598496 9.071228 9.397421 0.000000 5.998876 5.587542 3.319768 2.164675 2.627655 2.616233 2.647335 2.566006 2.135898 1.111980 4.085946 3.662309 3.601829 4.400939 4.401592 5.159147 4.724367 3.862784 4.531011 6.471620 6.128333 6.886146 4.883490 0.000000 7.668398 4.795063 2.666556 2.113590 3.367476 3.905159 3.288453 3.884713 2.206085 1.098318 4.506278 5.124769 5.101040 6.047646 6.062757 5.751641 4.762218 2.508994 4.047473 6.925527 6.128440 7.091075 4.927427 1.797957 0.000000 2.914130 8.649574 6.494834 3.911286 4.694572 2.182406 2.713400 3.462172 5.161921 4.617582 2.737663 1.093465 3.912373 2.165632 3.444028 2.778446 3.732208 7.127426 7.521007 3.780483 4.522145 4.546185 7.499308 4.238337 5.548493 0.000000 4.969684 6.105167 4.742794 5.202258 2.577535 3.452600 4.735358 2.165027 3.768578 4.570020 5.921193 3.912446 1.094016 3.421207 2.173092 6.059092 7.210418 6.147159 4.875602 7.413398 8.378007 8.471448 3.926546 4.136718 5.492088 5.005776 0.000000 2.926783 8.535962 6.927843 6.317255 4.585400 3.957716 5.454075 3.465126 5.713978 6.029307 6.299547 3.444275 2.177225 2.183641 1.093722 6.155674 7.599510 8.197791 7.287702 7.339611 8.581995 8.472571 6.429662 5.340407 7.025113 4.341414 2.520819 0.000000 4.692048 7.772474 6.004617 3.986899 4.453886 2.754360 2.769716 3.702086 4.996633 5.005926 2.183932 2.745242 4.406540 3.674402 4.425546 1.095103 3.443160 6.614824 6.806159 2.173125 3.919881 3.438755 6.849005 5.171737 5.972013 2.682677 5.299690 5.335407 0.000000 7.140509 7.724445 5.681402 2.544333 5.500140 4.101330 2.700344 5.244242 4.949141 3.890467 2.166761 4.661185 6.526490 6.050612 6.881155 3.432127 1.094307 5.343514 7.030150 3.918902 2.185805 3.448083 7.836357 4.342412 4.122746 4.245349 7.404337 7.956653 4.337267 0.000000 9.677520 3.199444 2.156294 3.871543 4.270284 5.715648 5.069431 5.344202 2.999544 3.059980 6.136247 7.085142 6.498597 7.939075 7.708045 7.246333 6.328337 1.104683 3.062602 8.334465 7.551968 8.475672 4.406067 3.905672 2.349833 7.599893 6.577690 8.605861 7.415353 5.717472 0.000000 8.902003 3.640511 2.133045 2.707785 3.808985 4.787961 3.844890 4.730808 2.625674 2.610466 4.647682 6.158004 6.072287 7.196910 7.185067 5.701821 4.798492 1.101204 3.322603 6.683033 5.934045 6.790166 4.630801 3.708533 2.311011 6.539589 6.365166 8.184695 5.972988 4.328104 1.809445 0.000000 10.129829 2.202044 2.097667 4.355898 4.389820 6.053579 5.364484 5.627110 3.340184 3.931187 6.221210 7.475841 6.794457 8.344686 8.071301 7.098504 6.495849 1.099575 2.492078 8.082882 7.562629 8.297670 4.002403 4.929800 3.603915 8.007104 6.810162 8.970840 7.204679 6.102480 1.783715 1.803178 0.000000 6.218537 9.697541 8.065837 5.766639 6.848885 5.106407 4.719723 6.181741 7.215674 7.058114 3.449330 4.864166 6.873883 5.759853 6.717856 2.174235 3.920214 8.389993 8.892546 1.095458 3.440936 2.179580 9.093198 7.330666 7.874866 4.331426 7.768916 7.527556 2.496975 5.014242 9.222871 7.566737 8.858056 0.000000 8.231236 9.682962 7.850551 4.898476 7.592018 5.957437 4.694384 7.230180 7.203918 6.334348 3.448827 6.163284 8.409927 7.513732 8.552654 3.920582 2.173287 7.450202 9.088745 3.440059 1.095632 2.180700 9.882139 6.787895 6.601428 5.446076 9.351806 9.580515 5.015512 2.520055 7.942681 6.369125 8.009173 4.347572 0.000000 7.847992 10.534891 8.835322 6.118169 8.123336 6.335565 5.437000 7.592681 8.106823 7.584041 3.939743 6.242348 8.547581 7.398878 8.487511 3.442553 3.442063 8.745393 9.872425 2.180807 2.182975 1.095732 10.407370 7.973096 8.133534 5.481391 9.498722 9.405132 4.343084 4.356162 9.452162 7.738466 9.209403 2.513143 2.513936 0.000000 7.995452 3.220681 2.800722 5.308895 2.594201 5.045830 5.586645 3.710470 2.909474 4.255390 6.915675 6.173324 3.911305 6.255081 5.282602 7.408353 7.925463 4.204482 2.184402 8.748120 9.189956 9.561665 1.102272 4.376706 4.691615 7.163392 3.259227 5.769536 6.904840 7.835921 4.533286 4.925566 4.552194 9.275302 10.011023 10.609353 0.000000 9.497647 2.504821 3.429538 6.447551 3.928274 6.434373 6.790778 5.172100 4.098651 5.558048 7.964454 7.619206 5.425243 7.756099 6.786738 8.352522 8.924135 4.587929 2.119752 9.587072 10.090084 10.395305 1.100790 5.921079 5.867109 8.574259 4.731332 7.233322 7.843459 8.872796 5.032680 5.432741 4.493852 10.040393 10.888009 11.384414 1.811279 0.000000 7.975211 3.091635 2.955043 5.289060 2.580368 4.924371 5.368202 3.714079 3.145263 4.667952 6.447952 6.060836 4.035688 6.235188 5.369910 6.683632 7.533217 4.328306 2.167909 7.914426 8.644640 8.818734 1.102017 5.024705 5.265858 6.999760 3.521652 5.918511 6.100696 7.640546 5.026012 4.865514 4.449981 8.312028 9.523438 9.800844 1.762264 1.805156 0.000000 0.2816283 0.1681587 0.1156637 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= 258 258 258 258 258 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 77558 LenC2= 13091 LenP2D= 41383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.10D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 257 258 258 258 258 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1393.32620248521 -1393.27244386196 0.053758623254 -1393.56352328546 -0.291079423506 -1393.60294260716 -0.039419321699 -1393.70328399547 -0.100341388305 -1393.70812071034 -0.004836714877 -1393.70938065278 -0.001259942432 -1393.70957475702 -0.000194104247 -1393.70959425527 -0.000019498247 -1393.70959765335 -0.000003398076 -1393.70961226879 -0.000014615438 -1393.70961257892 -0.000000310136 -1393.70961243458 0.000000144337 -1393.70961281447 -0.000000379884 -1393.70961283902 -0.000000024555 -1393.70961283972 -0.000000000699 -1393.70961283986 -0.000000000137 -1393.70961283984 0.000000000022 -1393.70961283988 -0.000000000048 -1393.70961284 19 1.388708850511e+03 -7.143751966636e+03 2.422430591044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.21839755e-01 -2.98306236e-01 -5.52771476e-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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037697588 -0.028187224 -0.004303616 -0.052757681 0.039112744 0.024117814 0.010590677 0.005437962 0.000266897 -0.008470315 0.017437628 -0.006103392 0.006642818 -0.001569946 -0.003489949 0.000781945 0.008832754 -0.003998104 0.010148728 -0.009244786 0.007385789 -0.023555611 0.003044566 0.001136141 -0.008414653 -0.000574065 0.001286131 -0.003538592 0.004139862 -0.013929965 -0.008895869 -0.004656719 -0.005440852 0.006142597 0.003300969 0.000565517 -0.005904748 0.001510598 0.002238223 -0.019121917 0.013998787 0.001839920 -0.000857491 -0.008697177 0.000320134 -0.001629597 -0.005570041 0.004230206 -0.001351590 0.003935579 -0.007048650 -0.005074811 0.006198761 0.001800629 0.042879154 -0.022653332 -0.023638728 0.002666064 -0.000937985 0.010593678 0.004450640 0.005931109 -0.007426596 0.009415961 0.004210463 0.004499284 0.000289717 -0.021156680 0.010579571 0.001584898 -0.002860064 0.005994080 0.000564026 -0.008103770 0.007099175 -0.000217225 -0.000223137 0.000416335 -0.001509429 0.001006360 0.000887637 0.000262272 -0.001993645 0.000151913 -0.001927540 -0.002381162 0.001765238 -0.002163147 -0.000533371 -0.002377627 -0.000374647 0.001569998 -0.001739510 0.001442438 -0.003419358 -0.001301748 0.003363238 -0.008366370 -0.002548619 0.001248585 -0.000372283 0.004264362 0.002826716 0.002387002 -0.002714710 0.004044916 0.001761229 0.001499533 0.002345030 0.000536063 -0.002741926 -0.002747654 0.005166752 -0.000824091 -0.000875490 0.001981930 -0.003310122 0.052757681 0.011035435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1393.72792080027 -1393.72792590119 -0.000005100920 -1393.72792583239 0.000000068793 -1393.72792592319 -0.000000090798 -1393.72792592848 -0.000000005294 -1393.72792592949 -0.000000001004 -1393.72792592941 0.000000000079 -1393.72792592946 -0.000000000045 -1393.72792593 8 1.387826545769e+03 -7.109749391704e+03 2.405851517318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.710130 -18.752372 -14.063597 -14.012672 -14.011705 -10.018544 -10.008772 -9.977077 -9.968837 -9.967359 -9.948422 -9.944331 -9.935368 -9.933710 -9.932707 -9.928143 -9.927252 -9.917727 -9.917244 -9.915913 -9.915131 -9.912819 -9.899082 -9.189123 -7.014907 -7.001152 -7.000798 -0.968019 -0.914006 -0.866198 -0.846801 -0.817457 -0.786137 -0.768744 -0.723325 -0.701943 -0.692803 -0.686779 -0.683382 -0.654486 -0.638852 -0.611871 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22.616890 22.629658 22.668632 22.676830 22.679869 22.700660 22.764161 22.768895 31.481728 31.543552 31.561820 41.528457 217.714603 137.016885 29.117370 22.045873 22.044275 22.046290 15.958945 15.956799 15.956033 15.955056 15.953649 15.955367 15.953531 15.954630 15.953133 15.956692 15.954016 15.953712 15.956025 15.954164 15.955773 15.955648 15.954352 15.954632 21.398137 20.479089 20.497574 20.497623 2.418744 1.942394 1.938565 1.992105 1.962079 1.546873 2.240503 1.649686 1.734953 1.657165 1.680456 1.629504 1.724188 1.709632 1.679876 1.575828 1.514861 1.602006 1.585732 1.446066 1.463190 1.219968 1.412607 1.335065 1.518656 1.407285 1.419256 1.244188 1.377940 1.589263 1.336651 1.337234 1.343016 1.055601 1.178726 1.235252 1.250096 1.494933 1.626985 1.632807 1.570148 1.446325 1.096172 1.371743 1.501369 1.487278 1.362648 1.573075 1.511359 2.388162 1.840389 1.283032 1.164613 1.632458 1.821095 1.775786 2.224462 1.817952 1.673572 1.804016 1.421038 1.580391 1.693689 2.602533 1.980055 1.771774 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2.648174 2.896989 2.942972 2.827835 2.878809 2.828326 2.896348 2.885349 2.828393 2.767464 2.950243 2.894672 2.948059 3.063233 2.836941 2.801897 2.813600 2.832377 3.151568 2.693637 2.826086 2.738076 2.784479 2.761575 2.691285 2.745076 3.191197 2.874843 2.706276 2.765779 2.998173 2.811440 2.843660 3.195132 3.580087 3.479911 3.607580 4.126839 5.120046 16.518789 16.519226 16.575124 34.866751 57.411376 57.404971 57.405118 57.407327 57.412312 57.407162 57.405802 57.395076 57.404193 57.391903 57.394658 57.396221 57.401771 57.398267 57.400801 57.388332 57.382233 57.381110 80.072431 80.067605 80.069034 105.846415 561.933931 1.387826545769D+03 PT5906.600S Fri Feb 2 06:04:40 2018 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.005645 -0.221589 -0.193473 0.009154 -0.048496 0.240145 -0.067495 0.043494 0.142291 -0.621006 0.354827 -0.308135 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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 0.74383 1.22402 0.97465 1.01024 1.08858 0.92800 1.78955 1.79564 1.80232 0.22834 0.22783 0.22786 0.75524 0.83312 0.91220 0.71286 0.82337 0.97552 1.13254 0.85917 0.97511 0.86302 1.10285 1.17427 1.09511 0.33088 0.32983 0.39329 1.15925 0.83100 0.82682 0.71287 1.00712 0.97660 1.08466 0.15644 0.11285 0.29227 1.15987 0.83017 0.88670 0.80981 0.87793 1.12921 0.86993 0.02297 0.25104 0.20488 1.15956 0.83047 0.86690 0.73860 0.98503 0.95572 1.03783 0.15344 0.01819 0.27971 1.17433 0.81381 0.74464 0.46872 0.90502 0.89791 0.80321 -0.17818 -0.06388 0.21938 1.17444 0.81372 0.76833 0.41837 0.88044 0.88738 0.78403 0.00164 0.11591 0.15464 1.17438 0.81388 0.76045 0.41308 0.86835 0.91178 0.79561 0.06650 -0.04847 0.18234 1.17448 0.81410 0.77710 0.32051 0.81879 0.82847 0.87067 0.11626 0.02418 0.14432 1.17426 0.81411 0.73058 0.70840 0.84225 0.93806 0.88674 0.09387 0.31507 0.13632 1.17436 0.81384 0.75174 0.46765 0.85725 0.87269 0.87190 -0.00376 -0.01491 -0.10715 1.17436 0.81391 0.75095 0.56149 0.94278 0.90575 0.77275 0.20874 -0.03257 0.22362 1.17438 0.81400 0.75340 0.55683 0.93343 0.90623 0.77395 0.13289 0.05726 0.23472 1.17447 0.81396 0.74479 0.67947 0.81689 0.88479 0.83897 -0.02822 -0.01875 0.24111 1.17439 0.81407 0.75453 0.53775 0.89228 0.95251 0.76918 -0.04611 0.15801 0.21260 1.17439 0.81396 0.75297 0.56514 0.86265 0.87936 0.86714 0.12459 0.20381 0.12349 1.17440 0.81398 0.75449 0.56433 0.86732 0.84913 0.88862 0.10918 0.13236 0.22818 1.17423 0.81433 0.73277 0.72335 0.98496 0.76606 0.94259 0.20676 0.10259 0.20631 1.17464 0.81412 0.79967 0.25641 0.78933 0.90453 0.75330 0.09521 0.06811 0.12449 1.17441 0.81414 0.75498 0.52505 0.86364 0.86003 0.88299 0.11074 0.06808 0.17925 1.17441 0.81413 0.75474 0.53172 0.86375 0.87561 0.86639 0.08982 0.18792 0.07135 1.17444 0.81414 0.75718 0.53843 0.87517 0.86029 0.86068 0.17617 0.10892 0.07129 1.17419 0.81427 0.73098 0.69381 0.95385 0.86050 0.92571 0.21519 0.13968 0.21486 0.50715 0.23415 0.51711 0.21546 0.50976 0.19565 0.51216 0.23049 0.51098 0.22803 0.51518 0.22650 0.51201 0.22111 0.51103 0.25293 0.50952 0.22015 0.50265 0.21066 0.51558 0.25284 0.51564 0.25454 0.51551 0.25216 0.50476 0.25508 0.50660 0.24809 0.50111 0.23278 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.053158 -0.256062 -0.159884 -0.042502 -0.025457 0.215053 0.001104 0.062099 0.111106 -0.639653 0.316382 -0.321781 -0.337085 -0.147475 -0.219199 -0.367491 -0.381984 -0.653941 0.220182 -0.233306 -0.229832 -0.236703 -0.723034 0.258695 0.267430 0.294591 0.257344 0.260990 0.258318 0.266879 0.236047 0.270327 0.286690 0.231580 0.229818 0.232332 0.240159 0.245311 0.266110 0.00000 5.50985209e-01 -2.20426785e-01 -5.27032833e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4005 -0.5603 -1.3396 2.0173 -151.5957 -138.9807 -137.7395 19.4379 11.9490 -7.2211 -8.8237 3.7913 5.0324 19.4379 11.9490 -7.2211 94.1104 92.6503 12.7000 -22.6190 18.1310 -10.0910 -13.1740 33.7142 -0.7032 21.1094 -7607.3750 -4259.6968 -723.7836 877.8918 311.5349 502.3751 -137.1686 61.4485 -63.4421 -1900.3300 -1242.2028 -882.9792 -108.8707 31.7858 118.8571 0 -1393.7279259 6.996E-9 2.282E-5 -6.5602058,2.8187098,3.7414959,14.4515684,8.8837957,-5.3686856 C01 [X(C18H16Cl1N3O1)] 0.5509852 -0.2204268 -0.5270328 @ 0.000033467 -0.000023162 -0.000011903 0.000000245 -0.000004460 0.000005717 -0.000108446 0.000004953 0.000052667 0.000011190 -0.000000742 0.000017875 -0.000003531 0.000054108 -0.000021093 -0.000026522 0.000038873 -0.000000234 -0.000035412 -0.000018561 -0.000004070 0.000017307 -0.000047916 -0.000016106 0.000070757 -0.000051737 0.000015344 -0.000005529 -0.000002267 0.000028433 0.000012012 0.000020719 -0.000015161 0.000032352 0.000001895 -0.000002843 -0.000030146 0.000027960 -0.000001775 -0.000074274 0.000034554 0.000002048 0.000032931 -0.000024279 -0.000016217 0.000003692 -0.000008994 0.000011206 -0.000015919 -0.000016834 0.000007368 0.000003344 -0.000009449 -0.000021163 0.000072574 0.000029620 -0.000036271 -0.000019211 -0.000017694 0.000006947 0.000018375 -0.000000534 0.000019558 0.000002909 0.000011441 -0.000010177 0.000020656 -0.000005459 -0.000013852 -0.000004770 0.000009417 -0.000008782 0.000008680 0.000009088 -0.000007176 -0.000000171 -0.000002590 -0.000003407 -0.000000582 -0.000002309 -0.000010827 -0.000004449 0.000002235 -0.000010085 -0.000003158 -0.000003782 0.000000247 0.000004878 0.000007187 0.000003416 0.000007852 0.000004821 0.000005167 0.000004703 0.000008934 0.000007615 -0.000000441 0.000002013 0.000007477 0.000004924 -0.000006657 0.000002667 -0.000002131 0.000002231 0.000007438 0.000000869 -0.000008163 0.000012705 -0.000012087 -0.000007119 -0.000001395 -0.000009904 -0.000005105 -0.000001814 -0.000007033 -0.000002238 0.000000452 309.66509999999977 AuxInfo=1/0/N:23,18,22,20,21,16,17,15,13,12,10,19,11,14,6,8,9,7,1,4,5,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1/rA:39ClO1NN2N2C3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s3s5;s4s9;s7;s6;s8;s1s12;s13s14;s11;s11;s3;s2s3;s16;s17;s20s21;s19;s10;s10;s12;s13;s15;s16;s17;s18;s18;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000240102 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H16ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.66509999999977 0 1 AuxInfo=1/0/N:23,18,22,20,21,16,17,15,13,12,10,19,11,14,6,8,9,7,1,4,5,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1/rA:39ClO1NN2N2C3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s3s5;s4s9;s7;s6;s8;s1s12;s13s14;s11;s11;s3;s2s3;s16;s17;s20s21;s19;s10;s10;s12;s13;s15;s16;s17;s18;s18;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27811.inp" -scrdir="/scratch/" chk=000240102-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 000240102 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000217 0.000057 0.079891 0.017120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.101656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1922.3434059886 270 628 270 85 85 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 39 39 39 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 0 309.66509999999977 AuxInfo=1/0/N:23,18,22,20,21,16,17,15,13,12,10,19,11,14,6,8,9,7,1,4,5,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1/rA:39ClO1NN2N2C3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s3s5;s4s9;s7;s6;s8;s1s12;s13s14;s11;s11;s3;s2s3;s16;s17;s20s21;s19;s10;s10;s12;s13;s15;s16;s17;s18;s18;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.266883 0.000000 8.294266 2.324865 0.000000 6.434595 5.567214 3.338325 0.000000 6.054635 4.217607 2.386216 3.067764 0.000000 4.127251 6.505881 4.380266 2.495806 2.525364 0.000000 5.300365 6.294121 4.112009 1.326489 3.045725 1.497114 0.000000 4.652262 5.624106 3.686478 3.110228 1.408452 1.444135 2.575704 0.000000 6.919833 3.648754 1.410138 2.423125 1.314666 3.034817 2.971930 2.381647 0.000000 6.686673 4.839155 2.526870 1.482682 2.460123 2.835646 2.393739 2.817452 1.531798 0.000000 5.567319 7.330549 5.298885 2.402388 4.363024 2.586858 1.498041 3.836502 4.326399 3.766051 0.000000 2.789512 7.892214 5.791811 3.678719 3.791485 1.426465 2.519514 2.469931 4.426844 4.107141 3.038754 0.000000 4.098288 6.433792 4.757330 4.503410 2.408715 2.472676 3.863761 1.427584 3.565277 4.088642 4.988369 2.818987 0.000000 1.823947 8.444693 6.480967 4.879933 4.231302 2.451126 3.808865 2.828458 5.117871 5.017956 4.405170 1.398564 2.420300 0.000000 2.796884 7.821971 6.068865 5.239757 3.715041 2.864042 4.360579 2.472089 4.794857 5.036385 5.239660 2.456858 1.402281 1.414091 0.000000 5.250017 7.969544 6.115276 3.655177 4.878656 3.056390 2.548119 4.219177 5.154078 4.902423 1.421503 3.132527 5.125700 4.299529 5.186333 0.000000 6.638371 7.950651 5.948718 2.851604 5.460389 3.829859 2.522251 5.072319 5.140838 4.308438 1.421470 4.235610 6.286713 5.628185 6.537716 2.448375 0.000000 9.256725 2.702355 1.491053 3.427501 3.685884 5.191001 4.511627 4.826206 2.485259 2.869009 5.498038 6.602818 6.040220 7.488799 7.271520 6.487944 5.797761 0.000000 9.031584 1.263391 1.437710 4.695463 2.983438 5.351996 5.303255 4.391692 2.540603 3.885415 6.448633 6.714217 5.177794 7.210285 6.567011 7.073247 7.204934 2.480896 0.000000 6.086037 9.080146 7.331281 4.812884 6.251871 4.450048 3.840367 5.626461 6.469928 6.166060 2.459642 4.353813 6.482113 5.444822 6.431784 1.411828 2.824806 7.556387 8.275762 0.000000 7.311144 9.066240 7.194359 4.234691 6.714902 5.009794 3.821513 6.289240 6.459393 5.704374 2.458249 5.199320 7.431068 6.539807 7.559461 2.824956 1.409338 6.975328 8.390320 2.446618 0.000000 7.069852 9.587548 7.812200 5.050514 7.057386 5.265241 4.341320 6.526223 7.037303 6.507415 2.844015 5.252527 7.519775 6.465990 7.518563 2.449491 2.449314 7.777247 8.876238 1.413747 1.416066 0.000000 8.540084 2.426373 2.557937 5.389513 2.834432 5.347517 5.701684 4.111720 3.038778 4.523216 6.904044 6.559205 4.493458 6.767602 5.881630 7.332148 7.880305 3.889886 1.516082 8.598496 9.071228 9.397420 0.000000 5.998877 5.587543 3.319768 2.164675 2.627655 2.616233 2.647335 2.566006 2.135898 1.111980 4.085946 3.662309 3.601829 4.400939 4.401592 5.159147 4.724368 3.862784 4.531010 6.471620 6.128333 6.886145 4.883490 0.000000 7.668397 4.795063 2.666557 2.113590 3.367476 3.905159 3.288453 3.884713 2.206084 1.098319 4.506278 5.124769 5.101040 6.047645 6.062756 5.751641 4.762219 2.508995 4.047473 6.925527 6.128440 7.091074 4.927428 1.797957 0.000000 2.914130 8.649574 6.494834 3.911286 4.694572 2.182406 2.713400 3.462171 5.161921 4.617581 2.737664 1.093464 3.912373 2.165632 3.444027 2.778446 3.732209 7.127426 7.521007 3.780484 4.522146 4.546185 7.499308 4.238337 5.548492 0.000000 4.969684 6.105168 4.742794 5.202258 2.577535 3.452600 4.735358 2.165027 3.768578 4.570020 5.921192 3.912445 1.094015 3.421206 2.173092 6.059092 7.210418 6.147159 4.875602 7.413398 8.378007 8.471448 3.926547 4.136717 5.492087 5.005775 0.000000 2.926783 8.535962 6.927843 6.317254 4.585400 3.957715 5.454075 3.465126 5.713978 6.029306 6.299547 3.444274 2.177225 2.183640 1.093722 6.155673 7.599510 8.197791 7.287702 7.339610 8.581994 8.472570 6.429662 5.340407 7.025112 4.341413 2.520818 0.000000 4.692048 7.772474 6.004617 3.986899 4.453886 2.754360 2.769716 3.702086 4.996634 5.005925 2.183932 2.745243 4.406540 3.674401 4.425546 1.095103 3.443160 6.614824 6.806159 2.173125 3.919881 3.438754 6.849006 5.171737 5.972013 2.682677 5.299690 5.335407 0.000000 7.140509 7.724445 5.681402 2.544333 5.500140 4.101330 2.700344 5.244242 4.949141 3.890467 2.166761 4.661185 6.526490 6.050612 6.881155 3.432128 1.094307 5.343514 7.030150 3.918903 2.185806 3.448083 7.836358 4.342412 4.122745 4.245350 7.404337 7.956653 4.337267 0.000000 9.677519 3.199444 2.156293 3.871543 4.270283 5.715647 5.069430 5.344201 2.999543 3.059980 6.136246 7.085141 6.498596 7.939074 7.708044 7.246333 6.328337 1.104683 3.062601 8.334464 7.551968 8.475671 4.406067 3.905671 2.349832 7.599892 6.577689 8.605860 7.415352 5.717471 0.000000 8.902002 3.640511 2.133045 2.707784 3.808984 4.787961 3.844890 4.730808 2.625673 2.610466 4.647682 6.158003 6.072287 7.196909 7.185066 5.701821 4.798492 1.101205 3.322603 6.683033 5.934045 6.790165 4.630801 3.708533 2.311011 6.539589 6.365166 8.184694 5.972988 4.328104 1.809445 0.000000 10.129829 2.202044 2.097668 4.355897 4.389820 6.053579 5.364484 5.627110 3.340184 3.931187 6.221210 7.475842 6.794457 8.344686 8.071301 7.098504 6.495849 1.099575 2.492078 8.082882 7.562629 8.297670 4.002404 4.929800 3.603916 8.007104 6.810162 8.970840 7.204679 6.102479 1.783715 1.803179 0.000000 6.218536 9.697542 8.065837 5.766639 6.848885 5.106407 4.719723 6.181740 7.215674 7.058114 3.449329 4.864166 6.873884 5.759853 6.717855 2.174234 3.920213 8.389992 8.892545 1.095457 3.440935 2.179579 9.093198 7.330665 7.874866 4.331426 7.768916 7.527556 2.496974 5.014242 9.222870 7.566736 8.858056 0.000000 8.231236 9.682963 7.850552 4.898476 7.592018 5.957437 4.694384 7.230179 7.203918 6.334348 3.448827 6.163284 8.409927 7.513732 8.552653 3.920582 2.173287 7.450202 9.088745 3.440059 1.095632 2.180700 9.882140 6.787895 6.601428 5.446076 9.351805 9.580515 5.015511 2.520055 7.942681 6.369124 8.009173 4.347571 0.000000 7.847992 10.534891 8.835322 6.118169 8.123336 6.335565 5.437000 7.592680 8.106823 7.584040 3.939743 6.242348 8.547582 7.398878 8.487510 3.442552 3.442062 8.745393 9.872424 2.180806 2.182975 1.095732 10.407370 7.973096 8.133534 5.481392 9.498722 9.405132 4.343084 4.356162 9.452161 7.738466 9.209403 2.513142 2.513936 0.000000 7.995451 3.220682 2.800722 5.308895 2.594200 5.045829 5.586644 3.710470 2.909474 4.255390 6.915675 6.173324 3.911304 6.255080 5.282601 7.408353 7.925463 4.204482 2.184403 8.748120 9.189956 9.561664 1.102272 4.376705 4.691615 7.163391 3.259226 5.769535 6.904840 7.835921 4.533286 4.925566 4.552195 9.275302 10.011023 10.609353 0.000000 9.497646 2.504821 3.429538 6.447551 3.928274 6.434372 6.790778 5.172100 4.098651 5.558047 7.964454 7.619206 5.425242 7.756098 6.786738 8.352522 8.924135 4.587929 2.119753 9.587072 10.090084 10.395305 1.100789 5.921078 5.867110 8.574259 4.731332 7.233322 7.843459 8.872796 5.032680 5.432742 4.493852 10.040392 10.888009 11.384413 1.811279 0.000000 7.975211 3.091635 2.955043 5.289060 2.580367 4.924370 5.368202 3.714079 3.145263 4.667951 6.447951 6.060836 4.035687 6.235187 5.369909 6.683632 7.533217 4.328306 2.167909 7.914426 8.644640 8.818733 1.102017 5.024705 5.265858 6.999759 3.521652 5.918510 6.100696 7.640545 5.026012 4.865514 4.449981 8.312028 9.523438 9.800843 1.762264 1.805156 0.000000 C18H16ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:23,18,22,20,21,16,17,15,13,12,10,19,11,14,6,8,9,7,1,4,5,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1/rA:39ClO1NN2N2C3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5s6;s3s5;s4s9;s7;s6;s8;s1s12;s13s14;s11;s11;s3;s2s3;s16;s17;s20s21;s19;s10;s10;s12;s13;s15;s16;s17;s18;s18;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2816283 0.1681587 0.1156637 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= 15225 NPrTT= 77558 LenC2= 13091 LenP2D= 41383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.10D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 257 258 258 258 258 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1393.35564097067 -1393.18289833704 0.172742633634 -1393.53733249861 -0.354434161569 -1393.62004037040 -0.082707871788 -1393.71113172725 -0.091091356855 -1393.72513051252 -0.013998785271 -1393.72742387335 -0.002293360831 -1393.72769116190 -0.000267288551 -1393.72771736488 -0.000026202981 -1393.72799655707 -0.000279192184 -1393.72799578877 0.000000768295 -1393.72799709029 -0.000001301515 -1393.72799729493 -0.000000204641 -1393.72799738282 -0.000000087890 -1393.72799738920 -0.000000006379 -1393.72799738992 -0.000000000720 -1393.72799738997 -0.000000000051 -1393.72799738995 0.000000000016 -1393.72799739 18 1.387826004176e+03 -7.109748477834e+03 2.405851070280e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441537. IVT= 241012 IEndB= 241012 NGot= 939524096 MDV= 270033680 LenX= 270033680 LenY= 269960339 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= 36585 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212178. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 8.44D+02 1.19D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.85D+02 1.66D+00. 117 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.05D+00 1.59D-01. 117 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.08D-03 3.05D-03. 98 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 2.66D-07 3.26D-05. 15 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 2.64D-11 3.52D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 3.60D-15 8.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 584 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.670 -8.384 264.645 11.335 -17.993 149.058 625.744 -53.843 497.569 41.703 -66.353 291.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4383.800S Fri Feb 2 06:23:14 2018 -100.71013 -18.75237 -14.06360 -14.01266 -14.01172 -10.01855 -10.00877 -9.97708 -9.96883 -9.96737 -9.94843 -9.94433 -9.93536 -9.93371 -9.93271 -9.92813 -9.92726 -9.91774 -9.91727 -9.91593 -9.91515 -9.91284 -9.89908 -9.18913 -7.01491 -7.00115 -7.00080 -0.96802 -0.91400 -0.86620 -0.84680 -0.81745 -0.78617 -0.76874 -0.72333 -0.70194 -0.69280 -0.68678 -0.68338 -0.65449 -0.63885 -0.61187 -0.58500 -0.56645 -0.55802 -0.55023 -0.51880 -0.49773 -0.47695 -0.46547 -0.45652 -0.45264 -0.44053 -0.43306 -0.42450 -0.42095 -0.41320 -0.40796 -0.40201 -0.40049 -0.38340 -0.38223 -0.37473 -0.36869 -0.36365 -0.35873 -0.35395 -0.34965 -0.34443 -0.34088 -0.33445 -0.31962 -0.31434 -0.31005 -0.30206 -0.29183 -0.27652 -0.25781 -0.25151 -0.23588 -0.23428 -0.22253 -0.22083 -0.21771 -0.20257 -0.09749 -0.08734 -0.06256 -0.04742 -0.04117 -0.02355 -0.01610 -0.00169 0.06947 0.07412 0.07435 0.09303 0.09460 0.10066 0.10393 0.11393 0.11978 0.12313 0.12572 0.12978 0.13498 0.13628 0.14162 0.14289 0.14823 0.15636 0.16012 0.16600 0.17263 0.17679 0.18326 0.19209 0.19361 0.20324 0.20437 0.21022 0.22037 0.22541 0.23532 0.24209 0.24854 0.25114 0.25850 0.26367 0.26384 0.27173 0.27476 0.28033 0.28759 0.29178 0.30041 0.30455 0.31761 0.32236 0.32588 0.33056 0.33437 0.33772 0.34484 0.34732 0.35247 0.35906 0.36146 0.36344 0.37087 0.37404 0.37693 0.38424 0.39011 0.39283 0.39843 0.40069 0.40518 0.40926 0.42179 0.42982 0.43148 0.43903 0.44430 0.45557 0.46369 0.47800 0.48171 0.49157 0.49419 0.49904 0.50578 0.50909 0.52369 0.52920 0.53882 0.55198 0.57452 0.58088 0.59224 0.59909 0.61705 0.62139 0.62365 0.63784 0.64325 0.65082 0.65967 0.67066 0.67967 0.68691 0.69629 0.71447 0.73065 0.73616 0.75243 0.77072 0.77627 0.78646 0.81745 0.82280 0.84108 0.85981 0.88629 0.89716 0.89956 0.90720 0.92417 0.92838 0.94375 0.94662 0.96721 0.97555 0.99112 1.00162 1.00828 1.04071 1.05040 1.05433 1.07241 1.09685 1.10520 1.11031 1.11842 1.13998 1.14396 1.15306 1.17620 1.17825 1.18506 1.21912 1.23117 1.26143 1.31086 1.33068 1.33769 1.34158 1.43435 1.44043 1.48146 1.49026 1.53544 1.63164 5.86932 5.90180 5.90467 8.81106 22.25648 22.38771 22.40008 22.45562 22.51752 22.54601 22.55090 22.56120 22.57793 22.59583 22.61689 22.62965 22.66863 22.67681 22.67987 22.70065 22.76416 22.76888 31.48172 31.54354 31.56182 41.52846 217.71460 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.053137 -0.256069 -0.159977 -0.042334 -0.025445 0.215321 0.000760 0.062115 0.111207 -0.639686 0.316463 -0.321778 -0.337191 -0.147531 -0.219226 -0.367580 -0.382171 -0.653956 0.220267 -0.233313 -0.229800 -0.236724 -0.723128 0.258730 0.267472 0.294586 0.257392 0.261002 0.258319 0.266942 0.236053 0.270348 0.286681 0.231607 0.229821 0.232357 0.240161 0.245315 0.266126 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O N N N C C C C C C C C C C C C C C C C C C -0.053137 -0.256069 -0.159977 -0.042334 -0.025445 0.215321 0.000760 0.062115 0.111207 -0.113484 0.316463 -0.027192 -0.079799 -0.147531 0.041776 -0.109261 -0.115229 0.139127 0.220267 -0.001705 0.000021 -0.004368 0.028474 0.00000 5.96064219e-01 -8.50279343e-02 -5.17263486e-01 3.30670475e+02 -8.38381525e+00 2.64644998e+02 1.13352365e+01 -1.79933947e+01 1.49057562e+02 -6.3883 -2.0413 0.0021 0.0022 0.0022 8.8525 27.6683 42.6427 46.2011 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6545 42.6364 46.1944 58.7520 74.5667 80.7397 83.0959 151.2825 157.8071 182.3342 199.0096 206.8911 212.7054 226.0768 270.7740 271.2353 310.1550 325.3444 344.2412 393.7523 395.9626 407.0264 409.0622 425.5715 448.1336 468.8938 481.7939 508.4160 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