Gaussian 09 GINC-KIMIK2069 CBGUSER 000154743 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 361.6552999999998 0 1 AuxInfo=1/0/N:16,17,11,12,18,19,14,15,26,24,20,13,23,25,22,21,1,7,8,6,10,9,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:42ClO1O1O1O1NN2N2NNCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s3;s4s5;s6;s6;s6;s13;s13;s11;s12;s14;s15;s7s18s19;s8;s9s21;s10;s22s23;s1s21;s23s25;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9809.inp" -scrdir="/scratch/" chk=000154743.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000154743 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 6 6 6 7 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 21 21 22 23 23 24 25 26 25 9 9 10 10 11 12 13 8 20 21 22 23 16 27 28 17 29 30 14 15 18 31 19 32 33 34 35 36 37 38 20 39 20 40 22 25 24 24 26 41 26 42 1.7274 1.2527 1.2527 1.254 1.2541 1.4495 1.4495 1.4102 1.2535 1.3984 1.4054 1.4232 1.4202 1.5193 1.096 1.0982 1.5193 1.0959 1.0982 1.3948 1.3948 1.3949 1.0842 1.3949 1.0841 1.0956 1.0935 1.0947 1.0955 1.0935 1.0946 1.3948 1.0849 1.3949 1.087 1.3944 1.3943 1.3949 1.3948 1.3949 1.0876 1.3949 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 8 7 2 2 3 4 4 5 6 6 6 16 16 27 6 6 6 17 17 29 6 6 14 13 13 18 13 13 19 11 11 11 33 33 34 12 12 12 36 36 37 14 14 20 15 15 20 7 7 18 8 8 22 9 9 21 10 10 24 22 22 23 1 1 21 23 23 25 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 13 13 20 21 3 22 22 5 23 23 16 27 28 27 28 28 17 29 30 29 30 30 14 15 15 18 31 31 19 32 32 33 34 35 34 35 35 36 37 38 37 38 38 20 39 39 20 40 40 18 19 19 22 25 25 21 24 24 24 26 26 23 41 41 21 26 26 25 42 42 119.132 120.4287 120.4362 110.0086 109.9883 122.7963 118.6089 118.5948 122.5518 118.7315 118.7166 111.1909 112.6223 109.4604 111.6476 107.6289 103.9055 111.1825 112.6721 109.4161 111.6497 107.6486 103.8832 119.9894 120.0068 120.0037 120.0008 123.6822 116.3158 119.9966 123.6883 116.3151 110.7624 112.699 110.0947 107.4222 107.8639 107.8193 110.7944 112.6265 110.0938 107.4513 107.8786 107.8202 119.9966 118.6862 121.2992 119.9976 119.4863 120.516 119.9859 120.0094 120.0047 119.7533 120.1815 120.0652 121.162 118.8733 119.9647 120.0025 120.0035 119.9939 120.0066 120.2424 119.751 121.4756 118.5549 119.9695 120.0 121.1396 118.8603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 20 8 8 7 7 2 2 3 3 4 4 5 5 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 15 15 6 6 14 14 13 13 31 31 13 13 32 32 14 14 39 39 15 15 40 40 8 8 25 25 8 8 22 22 9 9 21 21 10 10 26 26 10 10 24 24 1 1 21 21 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 8 20 20 21 21 22 22 22 22 23 23 23 23 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 16 27 28 16 27 28 17 29 30 17 29 30 14 15 14 15 21 18 19 22 25 21 24 21 24 24 26 24 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 18 31 18 31 19 32 19 32 20 39 20 39 20 40 20 40 7 19 7 19 7 18 7 18 9 24 9 24 1 26 1 26 23 41 23 41 22 41 22 41 25 42 25 42 23 42 23 42 99.2244 -134.6053 -19.5578 -81.4043 44.766 159.8136 97.9574 -135.8372 -20.8158 -81.4139 44.7915 159.8129 -0.0045 179.9102 179.3586 -0.7267 179.995 89.9991 -89.9402 90.0025 -89.996 179.9966 0.0036 -0.0446 179.9624 -0.004 179.952 179.9652 -0.0787 -58.512 61.8638 -177.7226 174.7808 -64.8435 55.5701 61.3638 -178.2604 -57.8469 -58.4061 61.9798 -177.6546 174.8255 -64.7886 55.5769 61.4229 -178.1912 -57.8256 179.9222 -0.4839 0.0075 179.6014 -179.9129 0.0807 0.0018 179.9954 -0.0128 178.4654 -179.6358 -1.1577 -0.0058 -179.9383 -179.9999 0.0677 -179.9305 0.0088 1.632 -178.4288 179.9398 0.0005 -0.1285 179.9323 -0.0012 179.9917 179.9973 -0.0098 -0.0118 -179.9964 179.9897 0.0052 -179.9983 -0.011 0.0086 179.9959 179.9532 -0.0341 -0.0028 -179.9901 -179.9579 0.0337 -0.0019 179.9897 -179.9843 0.0239 0.0007 -179.9911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94988 LenC2= 14161 LenP2D= 43647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.53D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.00494 0.00511 0.00705 0.01042 0.01106 0.01163 0.01210 0.01428 0.01718 0.01834 0.01937 0.01977 0.02016 0.02083 0.02142 0.02152 0.02154 0.02156 0.02157 0.02158 0.02161 0.02166 0.02176 0.02194 0.02207 0.02268 0.02496 0.04186 0.04245 0.05474 0.05510 0.05599 0.05605 0.05695 0.05699 0.06929 0.09693 0.09701 0.09860 0.10209 0.12967 0.13003 0.14857 0.15789 0.15975 0.15996 0.15999 0.16000 0.16002 0.16008 0.16015 0.16041 0.16061 0.16116 0.18886 0.21912 0.21986 0.22009 0.22609 0.23100 0.23494 0.23625 0.24259 0.24459 0.24911 0.24968 0.24988 0.24997 0.25043 0.25185 0.25477 0.26090 0.26871 0.29888 0.30322 0.30441 0.30809 0.33871 0.33905 0.33988 0.34146 0.34177 0.34196 0.34283 0.34327 0.34411 0.34457 0.35060 0.35118 0.35151 0.35195 0.35442 0.35502 0.37223 0.37762 0.38231 0.39658 0.40683 0.41858 0.42469 0.42784 0.43163 0.44163 0.44491 0.44928 0.45379 0.45985 0.46366 0.46500 0.46704 0.46816 0.48975 0.49573 0.54225 0.75746 0.80026 0.81786 0.82449 0.83605 RFO step: Lambda=-8.92018898D-08. 1 2 0.00135161 0.00000085 0.00000038 0.00000003 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 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 3.42834 2.44738 2.44778 2.44321 2.44708 2.80198 2.80112 2.62109 2.46047 2.65621 2.61410 2.78442 2.78363 2.92035 2.08703 2.08902 2.92111 2.08747 2.08905 2.72884 2.72112 2.63162 2.06531 2.63793 2.06431 2.08780 2.08568 2.08853 2.08763 2.08543 2.08852 2.70210 2.06860 2.69294 2.06891 2.72393 2.72086 2.65301 2.65327 2.67857 2.06442 2.63460 2.06511 2.02635 2.13099 2.12585 2.02962 2.16244 2.16042 2.05883 2.06390 2.16842 2.05997 2.05479 1.97783 1.91204 1.87378 1.93073 1.91225 1.85214 1.97763 1.90946 1.87499 1.92961 1.91327 1.85404 2.11387 2.11830 2.05100 2.11703 2.09655 2.06958 2.10853 2.10264 2.07186 1.93653 1.94343 1.92379 1.88262 1.88562 1.89001 1.93684 1.94243 1.92413 1.88237 1.88548 1.89077 2.10396 2.10731 2.07188 2.11351 2.10932 2.06035 2.19102 2.01987 2.07228 2.09579 2.15636 2.01534 2.09052 2.04624 2.14638 2.08426 2.07543 2.12347 2.06562 2.10170 2.11579 2.08991 2.05226 2.14084 2.07451 2.08435 2.12431 1.62853 -2.48932 -0.48539 -1.51414 0.65120 2.65512 1.62645 -2.49496 -0.48947 -1.51406 0.64770 2.65320 0.07691 -3.05972 -3.06582 0.08074 2.96174 -0.00251 3.13278 2.34666 -0.99313 2.90029 -0.25142 -0.23407 2.89741 0.00322 3.13841 -3.14130 -0.00611 -1.03254 1.06465 -3.12056 3.09553 -1.09046 1.00752 1.05958 -3.12641 -1.02844 -1.04326 1.05317 -3.13152 3.08921 -1.09754 1.00095 1.05099 -3.13577 -1.03727 3.14127 0.00618 -0.00510 -3.14019 3.14034 0.01847 0.00354 -3.11834 -0.00118 3.13109 3.13401 -0.01691 0.00430 -3.13403 3.12652 -0.01181 -3.13910 0.00897 0.01164 -3.12348 3.13688 -0.01056 -0.00789 3.12785 -0.21557 2.93674 3.10880 -0.02207 0.17873 -2.94237 3.13046 0.00936 -3.11003 0.01916 0.02110 -3.13289 3.12827 -0.00082 -0.00674 -3.13583 -3.14028 -0.00452 -0.00523 3.13052 -3.11792 0.02965 0.00360 -3.13201 -0.00003 0.00004 -0.00005 0.00005 0.00004 -0.00002 0.00000 0.00001 -0.00004 0.00009 0.00000 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00006 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00005 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00005 0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 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-0.00001 -0.00015 -0.00006 -0.00002 -0.00011 -0.00014 -0.00022 0.00004 -0.00008 0.00015 0.00003 -0.00006 0.00006 0.00013 0.00025 -0.00009 0.00003 -0.00010 0.00010 0.00007 -0.00008 0.00000 0.00003 -0.00011 0.00024 0.00010 0.00019 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00008 0.00000 -0.00021 -0.00008 0.00005 0.00000 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 -0.00001 0.00004 -0.00002 -0.00019 -0.00004 0.00001 0.00003 -0.00005 0.00001 0.00003 0.00001 0.00000 0.00005 -0.00006 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00003 -0.00003 0.00000 0.00001 0.00005 -0.00007 0.00002 -0.00002 0.00000 0.00005 0.00001 -0.00006 0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00004 0.00005 -0.00003 0.00000 0.00003 -0.00017 0.00012 0.00004 0.00014 -0.00032 0.00018 -0.00005 0.00009 -0.00004 -0.00004 -0.00005 0.00009 -0.00008 0.00020 -0.00012 -0.00004 0.00014 -0.00010 -0.00005 0.00002 0.00002 0.00063 0.00055 0.00057 0.00026 0.00019 0.00021 0.00042 0.00046 0.00047 0.00079 0.00082 0.00084 0.00036 0.00034 -0.00003 -0.00005 0.00051 0.00000 -0.00037 -0.00129 -0.00125 0.00007 -0.00006 -0.00012 -0.00025 -0.00028 -0.00022 -0.00041 -0.00034 0.00006 0.00005 0.00005 0.00011 0.00010 0.00009 0.00014 0.00013 0.00013 0.00000 -0.00001 0.00001 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00002 0.00017 0.00033 0.00019 0.00035 -0.00015 -0.00013 -0.00016 -0.00014 -0.00016 -0.00005 -0.00032 -0.00021 0.00011 -0.00004 0.00010 -0.00006 -0.00027 0.00010 -0.00037 0.00000 0.00026 -0.00008 0.00041 0.00007 0.00052 0.00065 0.00054 0.00067 -0.00065 -0.00075 -0.00062 -0.00071 -0.00009 -0.00007 -0.00022 -0.00020 -0.00018 -0.00020 -0.00024 -0.00026 0.00014 0.00012 0.00021 0.00019 0.00021 0.00023 0.00030 0.00032 3.42826 2.44741 2.44768 2.44331 2.44716 2.80191 2.80112 2.62112 2.46036 2.65646 2.61420 2.78461 2.78363 2.92035 2.08702 2.08902 2.92111 2.08745 2.08903 2.72885 2.72116 2.63164 2.06531 2.63792 2.06430 2.08778 2.08567 2.08853 2.08762 2.08542 2.08851 2.70205 2.06859 2.69286 2.06891 2.72372 2.72078 2.65306 2.65327 2.67855 2.06439 2.63465 2.06509 2.02632 2.13098 2.12589 2.02959 2.16225 2.16038 2.05885 2.06393 2.16837 2.05999 2.05482 1.97784 1.91204 1.87384 1.93067 1.91225 1.85213 1.97760 1.90949 1.87500 1.92964 1.91323 1.85404 2.11388 2.11836 2.05094 2.11705 2.09653 2.06958 2.10858 2.10265 2.07179 1.93655 1.94342 1.92376 1.88260 1.88564 1.89002 1.93683 1.94243 1.92411 1.88237 1.88549 1.89078 2.10395 2.10727 2.07193 2.11348 2.10932 2.06038 2.19085 2.02000 2.07232 2.09593 2.15604 2.01552 2.09047 2.04633 2.14634 2.08422 2.07539 2.12356 2.06555 2.10190 2.11567 2.08987 2.05241 2.14074 2.07447 2.08437 2.12434 1.62916 -2.48877 -0.48482 -1.51388 0.65138 2.65533 1.62687 -2.49451 -0.48899 -1.51328 0.64853 2.65404 0.07727 -3.05937 -3.06585 0.08069 2.96225 -0.00251 3.13241 2.34537 -0.99438 2.90036 -0.25148 -0.23419 2.89716 0.00294 3.13820 3.14148 -0.00645 -1.03248 1.06470 -3.12051 3.09563 -1.09036 1.00761 1.05972 -3.12628 -1.02831 -1.04326 1.05316 -3.13151 3.08918 -1.09759 1.00092 1.05096 -3.13581 -1.03730 3.14144 0.00651 -0.00491 -3.13984 3.14020 0.01834 0.00338 -3.11848 -0.00134 3.13103 3.13369 -0.01712 0.00441 -3.13407 3.12661 -0.01186 -3.13937 0.00907 0.01126 -3.12348 3.13714 -0.01064 -0.00748 3.12792 -0.21505 2.93739 3.10934 -0.02140 0.17808 -2.94312 3.12984 0.00865 -3.11012 0.01909 0.02088 -3.13310 3.12809 -0.00102 -0.00699 -3.13610 -3.14014 -0.00440 -0.00503 3.13071 -3.11771 0.02988 0.00390 -3.13169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000015 0.006701 0.001351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.323363e-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 6 6 6 7 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 21 21 22 23 23 24 25 26 25 9 9 10 10 11 12 13 8 20 21 22 23 16 27 28 17 29 30 14 15 18 31 19 32 33 34 35 36 37 38 20 39 20 40 22 25 24 24 26 41 26 42 1.8142 1.2951 1.2953 1.2929 1.2949 1.4827 1.4823 1.387 1.302 1.4056 1.3833 1.4735 1.473 1.5454 1.1044 1.1055 1.5458 1.1046 1.1055 1.444 1.44 1.3926 1.0929 1.3959 1.0924 1.1048 1.1037 1.1052 1.1047 1.1036 1.1052 1.4299 1.0947 1.425 1.0948 1.4414 1.4398 1.4039 1.4041 1.4174 1.0924 1.3942 1.0928 -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 = 0.0001|-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 = -0.0001|-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 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 11 11 12 8 7 2 2 3 4 4 5 6 6 6 16 16 27 6 6 6 17 17 29 6 6 14 13 13 18 13 13 19 11 11 11 33 33 34 12 12 12 36 36 37 14 14 20 15 15 20 7 7 18 8 8 22 9 9 21 10 10 24 22 22 23 1 1 21 23 23 25 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 13 13 20 21 3 22 22 5 23 23 16 27 28 27 28 28 17 29 30 29 30 30 14 15 15 18 31 31 19 32 32 33 34 35 34 35 35 36 37 38 37 38 38 20 39 39 20 40 40 18 19 19 22 25 25 21 24 24 24 26 26 23 41 41 21 26 26 25 42 42 116.101 122.0968 121.8021 116.2885 123.8985 123.7831 117.9626 118.2529 124.2414 118.0277 117.7307 113.3213 109.552 107.3599 110.6229 109.5637 106.1196 113.3098 109.4039 107.4292 110.5587 109.622 106.2287 121.1158 121.3699 117.5137 121.2972 120.1236 118.5783 120.8098 120.4722 118.7086 110.9549 111.3503 110.2253 107.8659 108.0381 108.2895 110.973 111.2929 110.2445 107.8519 108.0301 108.3329 120.5482 120.7399 118.7098 121.0955 120.8552 118.0491 125.5361 115.7302 118.7327 120.0801 123.5501 115.4704 119.7778 117.241 122.9785 119.4195 118.9136 121.6658 118.3515 120.4187 121.2259 119.743 117.586 122.661 118.8607 119.4243 121.7141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 20 8 8 7 7 2 2 3 3 4 4 5 5 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 15 15 6 6 14 14 13 13 31 31 13 13 32 32 14 14 39 39 15 15 40 40 8 8 25 25 8 8 22 22 9 9 21 21 10 10 26 26 10 10 24 24 1 1 21 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 8 20 20 21 21 22 22 22 22 23 23 23 23 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 16 27 28 16 27 28 17 29 30 17 29 30 14 15 14 15 21 18 19 22 25 21 24 21 24 24 26 24 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 18 31 18 31 19 32 19 32 20 39 20 39 20 40 20 40 7 19 7 19 7 18 7 18 9 24 9 24 1 26 1 26 23 41 23 41 22 41 22 41 25 42 25 42 23 42 23 93.3081 -142.6275 -27.811 -86.7537 37.3107 152.1272 93.1889 -142.9508 -28.0443 -86.7495 37.1108 152.0173 4.4068 -175.3088 -175.6584 4.6259 169.6952 -0.1439 179.4948 134.4535 -56.902 166.1744 -14.4051 -13.4112 166.0093 0.1847 179.8179 180.0169 -0.3499 -59.1604 61.0 -178.7947 177.3608 -62.4788 57.7265 60.7092 -179.1304 -58.9251 -59.7742 60.3422 -179.4226 176.9989 -62.8847 57.3505 60.2171 -179.6666 -59.4314 179.9816 0.3541 -0.2922 -179.9196 179.9285 1.058 0.203 -178.6675 -0.0674 179.3981 179.5657 -0.9688 0.2462 -179.5665 179.1363 -0.6765 -179.8571 0.5141 0.6667 -178.9621 179.73 -0.6053 -0.4521 179.2126 -12.3512 168.2629 178.1211 -1.2648 10.2404 -168.5854 179.3622 0.5364 -178.1915 1.098 1.2089 -179.5015 179.2364 -0.0471 -0.3863 -179.6699 -179.9245 -0.2591 -0.2999 179.3655 -178.6435 1.6991 0.2063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.6552999999998 AuxInfo=1/0/N:16,17,11,12,18,19,14,15,26,24,20,13,23,25,22,21,1,7,8,6,10,9,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:42ClO1O1O1O1NN2N2NNCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s3;s4s5;s6;s6;s6;s13;s13;s11;s12;s14;s15;s7s18s19;s8;s9s21;s10;s22s23;s1s21;s23s25;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.288303 0.000000 5.291930 2.199657 0.000000 6.248527 4.781254 6.203462 0.000000 5.201372 6.188816 7.017846 2.199497 0.000000 7.892500 8.908156 6.747788 12.346472 12.351466 0.000000 3.428904 4.471870 2.773963 6.836962 6.839206 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3.613402 4.619870 4.673561 0.000000 6.586338 9.271588 7.043245 11.940926 11.534664 2.726855 4.543329 5.693573 8.064868 11.091420 4.204150 2.581335 2.205034 3.466788 1.092387 5.071290 2.946727 3.926096 2.146372 3.435530 6.906432 8.042220 9.655207 9.343418 7.413209 8.789189 4.625369 4.676244 2.068370 3.620282 4.386890 0.000000 9.197679 11.323351 9.468485 14.251016 13.917029 2.804710 7.624387 8.159753 10.354555 13.463499 2.197737 3.212078 3.769041 4.203986 4.880032 1.104815 4.550768 5.475943 6.009154 6.284668 9.448823 10.451254 12.073625 11.709926 9.980628 11.282016 3.112889 2.537150 3.650732 2.640812 3.863006 5.099544 0.000000 8.021378 9.758144 8.047515 12.678344 12.447707 2.824128 6.446221 6.771351 8.842909 11.942939 2.201882 3.899985 3.189533 3.005806 4.461631 1.103694 5.210323 4.144937 5.292101 5.184049 8.024884 8.945146 10.573760 10.169363 8.612886 9.871155 2.569232 3.106958 4.275924 3.801421 2.452324 5.047738 1.785201 0.000000 9.761857 10.891368 9.203155 14.161211 14.078642 3.474979 7.960889 8.267213 10.075926 13.504181 2.188746 4.312137 4.310832 4.265649 5.674310 1.105203 5.374156 5.537504 6.679575 6.647552 9.555016 10.360347 12.130550 11.612613 10.258355 11.516953 2.522917 2.514851 5.000182 3.887951 3.511772 6.112580 1.788374 1.790309 0.000000 10.113740 11.213454 9.020633 14.811170 14.780120 2.809425 7.596811 8.467731 10.233704 14.146510 3.214020 2.198250 3.773794 4.885172 4.206129 4.551186 1.104725 6.017614 5.482059 6.295020 9.819340 10.667881 12.673982 12.064149 10.647570 12.035185 3.651854 2.639565 3.112790 2.535468 5.091430 3.862051 4.621994 5.284929 5.121583 0.000000 8.842340 10.348262 8.081016 13.668204 13.541238 2.818089 6.363476 7.385800 9.276644 12.955993 3.890998 2.201414 3.179032 4.449682 2.998148 5.204022 1.103564 5.287133 4.143159 5.182376 8.673102 9.591080 11.495513 10.963107 9.425015 10.804051 4.263548 3.791716 2.570444 3.107226 5.023987 2.442779 5.279057 5.639152 6.016035 1.784865 0.000000 10.069808 12.055823 9.797503 15.253892 14.988864 3.474961 7.869045 8.917691 10.968313 14.479810 4.315022 2.189341 4.303059 5.669465 4.253740 5.378781 1.105199 6.678007 5.531239 6.642776 10.210218 11.211287 13.023862 12.572457 10.850279 12.236127 5.000368 3.891324 2.520358 2.519662 6.100827 3.498580 5.126685 6.026228 6.126808 1.788208 1.790692 0.000000 4.975850 5.294638 3.597064 8.427615 8.561637 4.629532 2.778801 2.535675 4.307650 7.829225 4.959170 5.957718 3.468672 2.167018 3.928441 5.291744 6.682889 1.094658 3.443251 2.178681 3.781901 4.481641 6.409269 5.775190 4.770647 5.998758 4.439349 5.981088 6.056878 6.672298 2.475048 5.020330 6.076393 4.542991 5.885892 6.911173 6.292902 7.695160 0.000000 4.530953 7.554316 5.442093 9.716002 9.260104 4.632361 2.567683 3.864680 6.280578 8.840455 5.958557 4.966722 3.464154 3.917660 2.171379 6.688949 5.294323 3.439597 1.094822 2.167177 4.840474 6.025435 7.440892 7.229196 5.239519 6.566193 6.055623 6.672241 4.448032 5.989778 5.010312 2.482257 6.912984 6.306685 7.702506 6.082493 4.542915 5.882810 4.333379 0.000000 5.733431 2.403556 3.928653 2.462293 4.000410 10.859379 5.710621 4.612160 2.657171 2.716445 11.365870 11.991545 9.535784 8.511776 9.299536 11.736013 12.421768 7.161199 8.073229 6.872866 3.484886 2.171975 2.180629 1.092446 3.920025 3.456967 10.748994 12.328234 11.867080 12.873035 8.902862 10.200615 12.485720 10.908451 12.271026 12.736658 11.685549 13.337803 6.459440 8.130540 0.000000 2.889731 6.073081 6.122064 3.971951 2.415452 10.499626 5.224890 4.655964 5.379685 2.687791 11.305315 11.357002 9.163187 8.474220 8.604351 11.381908 12.084844 7.168190 7.316272 6.464635 3.482209 3.907427 2.173779 3.442736 2.177096 1.092808 11.079994 12.342115 10.861562 12.171040 9.105779 9.320429 11.801046 10.443717 12.141003 12.718979 11.451014 12.804842 6.834846 7.095396 4.346253 0.000000 0.4367680 0.0673226 0.0626181 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= 277 277 277 277 277 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94988 LenC2= 13800 LenP2D= 42290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.15D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 278 279 279 279 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1651.47585273248 -1651.57860784089 -0.102755108404 -1647.69314296508 3.885464875801 -1651.66918840325 -3.976045438166 -1650.80997355440 0.859214848849 -1652.07857095699 -1.268597402593 -1652.06163530738 0.016935649609 -1651.17199286014 0.889642447243 -1651.17209856056 -0.000105700418 -1647.45757524579 3.714523314770 -1639.54711068117 7.910464564623 -1650.97644961597 -11.429338934803 -1648.83406300738 2.142386608592 -1651.83239970640 -2.998336699023 -1651.88531830817 -0.052918601767 -1652.12805440088 -0.242736092710 -1652.10042972370 0.027624677179 -1652.06052597767 0.039903746033 -1652.14205661332 -0.081530635650 -1652.14697380804 -0.004917194723 -1652.14734912524 -0.000375317200 -1652.14742908048 -0.000079955239 -1652.14744623192 -0.000017151440 -1652.14745187090 -0.000005638979 -1652.14745259447 -0.000000723574 -1652.14745278144 -0.000000186969 -1652.14745278743 -0.000000005989 -1652.14745278950 -0.000000002069 -1652.14745278903 0.000000000472 -1652.14745278914 -0.000000000116 -1652.14745278906 0.000000000078 -1652.14745279 31 1.647626534352e+03 -8.626549850340e+03 2.951310379996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 402653184 MDV= 402467891 LenX= 402467891 LenY= 402377450 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. 2.80806251e+00 -9.72849890e-01 -3.15873069e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 8 8 8 8 7 7 7 7 7 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 0.020051571 -0.029300744 -0.006170943 -0.032340972 0.038160136 0.009001377 0.050515995 0.005061698 -0.008958298 -0.019497086 0.046177211 0.008794281 -0.016708373 -0.048542007 -0.004663243 -0.017935314 -0.001210835 0.002111730 0.016171858 -0.008789952 0.036532134 -0.026346522 -0.003551236 -0.032513006 -0.005310717 0.000273206 0.001967638 -0.003959290 0.001239415 0.000933212 0.009624959 0.000479404 -0.001775189 0.009975121 0.000612962 -0.000695279 0.047271446 0.002136737 -0.006289572 -0.017709014 0.015314135 0.005725048 -0.016191640 -0.018711526 -0.000342769 0.002005363 0.010580591 -0.006294418 0.004251720 -0.010299022 0.005556408 0.003001177 0.010300464 0.004967977 0.001473531 -0.008588049 -0.000674045 0.026869118 -0.001671160 0.007145436 0.002139274 0.000682456 -0.011320011 -0.028109584 -0.020158182 -0.000430082 0.033523998 0.005009324 -0.003583428 -0.011260493 0.013389159 0.001953486 -0.025719698 0.016420605 0.002782067 0.000894880 -0.016775326 -0.003346701 -0.006481513 0.002760749 0.004769400 0.005130378 -0.004636219 0.001734817 -0.007145235 -0.003298892 -0.003088272 0.004128999 0.005002871 -0.002909251 0.005792008 0.002738847 -0.000915560 0.006319298 -0.002089383 -0.001035840 0.002531666 -0.003607323 -0.004056092 -0.006471317 0.000593679 -0.000599508 0.003778585 0.007658590 -0.001214152 0.003048086 0.003924680 0.003345571 -0.006080529 -0.001191441 0.002244575 0.004758200 -0.007298840 0.000289371 -0.005855397 0.003629792 -0.000445550 -0.003846379 -0.004259549 -0.000083627 -0.001356114 0.003751182 0.000731486 -0.004932046 -0.001918205 0.000818820 0.050515995 0.014190573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1652.21577375229 -1652.21582153822 -0.000047785922 -1652.21581543099 0.000006107224 -1652.21582270135 -0.000007270361 -1652.21603839435 -0.000215692995 -1652.21604166810 -0.000003273755 -1652.21603279946 0.000008868646 -1652.21604161109 -0.000008811636 -1652.21604311560 -0.000001504508 -1652.21604313463 -0.000000019030 -1652.21604313468 -0.000000000051 -1652.21604313513 -0.000000000443 -1652.21604313523 -0.000000000107 -1652.21604313522 0.000000000012 -1652.21604314 14 1.645547448782e+03 -8.481500781826e+03 2.880585332986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 402653184 MDV= 402467891 LenX= 402467891 LenY= 402377450 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. (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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74385 1.22400 0.97494 1.00971 1.09502 0.92222 1.79732 1.79268 1.79718 0.22742 0.22825 0.22782 0.85751 0.79360 0.85172 0.83225 0.77216 0.84830 1.13277 0.85882 0.99128 0.93235 1.15068 0.97527 1.15818 0.34560 0.27278 0.39007 1.13279 0.85877 0.99480 0.93233 0.89184 1.26785 1.11534 0.20210 0.42065 0.36958 1.13277 0.85882 0.99191 0.92972 1.21670 1.00128 1.06632 0.37139 0.29351 0.34196 1.13276 0.85882 0.99119 0.92880 1.30299 1.00426 0.97800 0.41934 0.29805 0.29733 1.15915 0.83109 0.81424 0.73131 0.95143 0.95747 1.16731 0.03800 0.08272 0.41034 1.15999 0.82994 0.91018 0.83884 0.94057 1.05278 0.83941 0.03939 0.17270 0.25803 1.15967 0.83035 0.88186 0.77502 0.93508 1.05685 0.92387 0.02085 0.21118 0.29414 1.15964 0.83049 0.89179 0.65008 0.95457 0.97654 0.98258 0.10497 0.17954 0.25553 1.15965 0.83048 0.89293 0.64434 0.99879 0.95440 0.95997 0.17697 0.16540 0.20462 1.17432 0.81427 0.73416 0.64198 0.92748 0.80629 0.89981 0.19520 0.11025 0.09768 1.17432 0.81427 0.73413 0.64197 0.87105 0.85459 0.90766 0.15113 0.14382 0.10838 1.17444 0.81407 0.77162 0.32179 0.84089 0.93240 0.78317 -0.10268 -0.14906 0.15004 1.17432 0.81406 0.74757 0.53977 0.91609 0.90858 0.81001 0.02401 0.13047 0.25810 1.17430 0.81412 0.74625 0.52806 0.92963 0.89537 0.81635 0.07728 0.09945 0.25782 1.17424 0.81438 0.72605 0.68314 0.93164 0.92426 0.85336 0.23047 0.21184 0.10432 1.17424 0.81438 0.72597 0.68336 0.92463 0.92512 0.85958 0.21851 0.21430 0.11349 1.17439 0.81398 0.75506 0.56840 0.94030 0.92072 0.74589 0.05873 0.11596 0.19840 1.17442 0.81396 0.75700 0.57531 0.92786 0.92568 0.74606 0.06823 0.15696 0.21396 1.17432 0.81407 0.76594 0.35905 0.84054 0.92023 0.84365 -0.01175 -0.04924 0.19743 1.17434 0.81391 0.76831 0.33190 0.86402 0.86230 0.86188 -0.02447 0.00021 0.06194 1.17433 0.81388 0.75856 0.40667 0.92435 0.83081 0.82985 -0.18414 0.04305 0.09947 1.17434 0.81401 0.76437 0.36053 0.78334 0.91311 0.89437 -0.07480 -0.10222 0.00404 1.17435 0.81397 0.75538 0.60086 0.92708 0.87000 0.82849 0.22358 0.16953 0.18121 1.17443 0.81393 0.73959 0.71203 0.89482 0.80789 0.84643 0.03661 0.05924 0.11124 1.17436 0.81399 0.75582 0.55800 0.90864 0.86867 0.84389 0.12453 0.18400 0.18395 0.51542 0.25026 0.51556 0.25330 0.51540 0.25187 0.51560 0.25338 0.51671 0.24623 0.51699 0.24432 0.50955 0.26966 0.51006 0.24936 0.50808 0.26581 0.50954 0.26891 0.50994 0.24871 0.50814 0.26664 0.50931 0.21649 0.51112 0.23038 0.49591 0.16671 0.50032 0.18497 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O O O N N N N N 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 0.004072 -0.207793 -0.186051 -0.204373 -0.211544 -0.143060 -0.041826 -0.088874 0.014263 0.012449 -0.401439 -0.401317 0.463316 -0.322971 -0.338627 -0.653708 -0.653587 -0.291821 -0.359455 0.145744 0.285671 0.303153 0.468927 -0.544441 -0.196215 -0.415845 0.234327 0.231137 0.232730 0.231014 0.237061 0.238691 0.220790 0.240580 0.226110 0.221557 0.241351 0.225213 0.274195 0.258498 0.337385 0.314711 0.00000 6.02798567e+00 -7.34916965e-01 -8.85408612e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 15.3216 -1.8680 -2.2505 15.5983 -145.7857 -158.8708 -166.2806 5.2342 -3.5460 -12.0015 11.1933 -1.8918 -9.3015 5.2342 -3.5460 -12.0015 831.4007 24.2604 -10.9402 60.5661 -10.1344 27.2841 10.4144 -0.1084 -20.1169 9.7434 -19143.7975 -1807.7614 -1373.5731 219.7525 -488.5444 261.1796 -331.4830 -54.8472 -296.5356 -3256.0178 -3346.5447 -566.4286 -270.8466 39.6077 105.9674 0 -1652.2160431 6.813E-9 2.861E-5 8.3219518,-1.4065029,-6.915449,3.8914715,-2.6363293,-8.9227991 C01 [X(C16H16Cl1N5O4)] 6.0279857 -0.734917 -0.8854086 @ -0.000009064 0.000021080 0.000017234 -0.000009027 0.000032291 0.000025893 -0.000047399 0.000018393 -0.000002690 -0.000031729 0.000041403 0.000016370 -0.000020678 -0.000018473 -0.000033006 0.000002859 0.000012184 -0.000015475 -0.000138197 0.000003979 0.000007824 0.000054194 -0.000011046 -0.000009992 0.000091064 0.000005533 -0.000000157 0.000055197 -0.000039301 0.000032772 0.000003128 -0.000020093 0.000013884 0.000006403 -0.000003224 -0.000007129 0.000009653 0.000015708 0.000004745 0.000001768 -0.000002951 0.000002199 -0.000010962 -0.000000542 0.000001610 -0.000001331 -0.000003103 -0.000009683 -0.000001738 0.000000972 0.000011279 -0.000039266 0.000001901 0.000011708 -0.000024964 0.000021411 0.000025878 0.000136849 -0.000020026 -0.000033216 -0.000081683 0.000024295 0.000061882 0.000035049 -0.000072816 -0.000069638 0.000017200 0.000002594 -0.000003110 -0.000030856 0.000019018 0.000012915 0.000063283 -0.000019696 -0.000021762 -0.000024931 0.000002013 0.000005087 0.000004728 -0.000005351 -0.000011390 -0.000000401 0.000003271 -0.000007412 0.000005021 0.000006882 0.000002027 -0.000000460 0.000000161 0.000006732 -0.000003051 -0.000005759 -0.000013478 -0.000004452 0.000001028 -0.000000602 -0.000006083 -0.000002400 -0.000002662 0.000000295 -0.000005810 -0.000001230 -0.000000500 -0.000006966 -0.000003916 -0.000001498 0.000001543 -0.000002814 0.000004184 0.000005920 -0.000002310 -0.000002636 0.000007488 -0.000000883 0.000004511 -0.000003606 -0.000005622 0.000005516 0.000002423 -0.000000148 -0.000006245 -0.000009470 -0.000014067 -0.000003751 -0.000000859 0.000012349 361.6552999999998 AuxInfo=1/0/N:16,17,11,12,18,19,14,15,26,24,20,13,23,25,22,21,1,7,8,6,10,9,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:42ClO1O1O1O1NN2N2NNCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s3;s4s5;s6;s6;s6;s13;s13;s11;s12;s14;s15;s7s18s19;s8;s9s21;s10;s22s23;s1s21;s23s25;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000154743 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H16ClN5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 361.6552999999998 0 1 AuxInfo=1/0/N:16,17,11,12,18,19,14,15,26,24,20,13,23,25,22,21,1,7,8,6,10,9,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:42ClO1O1O1O1NN2N2NNCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s3;s4s5;s6;s6;s6;s13;s13;s11;s12;s14;s15;s7s18s19;s8;s9s21;s10;s22s23;s1s21;s23s25;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31770.inp" -scrdir="/scratch/" chk=000154743-Freq.chk nprocshared=12 mem=21GB #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 000154743 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000048 0.056277 0.017831 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.053528e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2303.1519897381 300 700 300 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.6552999999998 AuxInfo=1/0/N:16,17,11,12,18,19,14,15,26,24,20,13,23,25,22,21,1,7,8,6,10,9,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:42ClO1O1O1O1NN2N2NNCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s3;s4s5;s6;s6;s6;s13;s13;s11;s12;s14;s15;s7s18s19;s8;s9s21;s10;s22s23;s1s21;s23s25;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.461198 0.000000 5.478902 2.284887 0.000000 6.396727 4.840720 6.293042 0.000000 5.278070 6.300252 7.141063 2.287472 0.000000 7.867945 9.574090 7.473296 12.788280 12.606171 0.000000 3.124057 5.210905 3.325527 7.408387 7.198792 5.658153 0.000000 3.142192 4.133140 2.562887 6.404863 6.403845 6.409476 1.302025 0.000000 5.342188 1.295098 1.295309 5.056673 6.077912 8.528765 3.922146 2.880044 0.000000 5.235524 5.053643 6.076444 1.292890 1.294940 12.046253 6.613549 5.696814 4.940472 0.000000 8.800841 9.920986 7.965610 13.363210 13.312784 1.482745 6.587443 7.122341 8.997716 12.695019 0.000000 8.605745 10.783992 8.606920 13.859941 13.552671 1.482288 6.540804 7.463288 9.688537 13.060751 2.515876 0.000000 6.574591 8.350900 6.231717 11.438173 11.254405 1.387021 4.271457 5.044466 7.253881 10.687899 2.511556 2.507577 0.000000 6.118525 7.257406 5.287301 10.466474 10.428406 2.465596 3.770961 4.202511 6.233524 9.787837 2.922753 3.836013 1.444039 0.000000 5.927945 8.325639 6.127056 11.092444 10.771624 2.465092 3.695413 4.752976 7.131503 10.275080 3.836697 2.919638 1.439956 2.465741 0.000000 8.893368 10.456988 8.654938 13.588477 13.405597 2.530024 7.115558 7.538164 9.547770 12.871504 1.545383 3.398247 3.350123 3.491320 4.656253 0.000000 9.403326 11.070459 8.831634 14.394046 14.219516 2.529815 7.052060 8.029773 10.009346 13.658776 3.397169 1.545783 3.345914 4.653247 3.486122 4.612570 0.000000 4.964308 6.048840 4.100743 9.090830 9.072689 3.737760 2.521236 2.813340 4.959342 8.410620 4.314804 4.979288 2.472620 1.392592 2.834008 4.793038 5.696069 0.000000 4.722904 7.286619 5.128366 9.797706 9.459275 3.735848 2.397011 3.573881 6.039910 8.966153 4.976459 4.315031 2.466004 2.823215 1.395930 5.694622 4.792857 2.456507 0.000000 4.098133 6.043534 3.976295 8.678345 8.491428 4.256510 1.405606 2.300456 4.812290 7.906148 5.195661 5.195536 2.869498 2.451133 2.456448 5.776126 5.777516 1.429888 1.425044 0.000000 2.820673 3.670702 2.818487 5.072225 5.056495 7.774178 2.370212 1.383322 2.521590 4.328504 8.490055 8.794647 6.404339 5.567766 6.025490 8.843345 9.353636 4.177347 4.761845 3.608686 0.000000 4.127265 2.374425 2.378192 4.174223 4.782206 8.746141 3.554124 2.447474 1.473453 3.761797 9.337738 9.844356 7.403389 6.445095 7.134063 9.745764 10.306515 5.070626 5.912833 4.703327 1.441439 0.000000 4.078609 4.142642 4.776120 2.373016 2.371047 10.587779 5.154986 4.225251 3.743593 1.473032 11.253130 11.605034 9.226051 8.338858 8.821921 11.476095 12.192738 6.956426 7.521511 6.439934 2.855518 2.411320 0.000000 4.641046 2.741755 3.615583 2.771440 3.641399 10.101968 4.809073 3.739566 2.456781 2.484553 10.682662 11.193409 8.755401 7.785257 8.456836 11.016993 11.683466 6.407531 7.200381 6.024003 2.500353 1.403912 1.404052 0.000000 1.814200 4.805026 4.243567 4.793102 4.156130 8.485089 3.103527 2.487604 3.800759 3.762535 9.283364 9.403268 7.124216 6.404960 6.619622 9.492393 10.071671 5.064585 5.326702 4.359229 1.439817 2.436363 2.420857 2.827583 0.000000 2.752738 5.012090 5.046455 3.650213 2.762533 9.865542 4.469097 3.755218 4.287733 2.489567 10.627754 10.793244 8.508643 7.744151 8.011046 10.786178 11.463120 6.394621 6.709030 5.744934 2.486641 2.815008 1.417438 2.463740 1.394170 0.000000 8.742392 9.157835 7.275315 12.839574 12.963807 2.124690 6.336809 6.726196 8.319188 12.259320 1.104409 3.365909 2.687607 2.639700 4.073952 2.193218 3.981475 3.953647 5.021101 4.999977 8.086609 8.794786 10.824333 10.143001 9.009048 10.324876 0.000000 9.807655 10.796948 8.810147 14.372800 14.355426 2.097312 7.514584 8.103362 9.896693 13.721680 1.105463 2.544703 3.344572 3.935504 4.518499 2.180450 3.091126 5.315510 5.758682 6.117313 9.481102 10.304487 12.271220 11.667291 10.301254 11.657037 1.766269 0.000000 8.038108 10.860485 8.677845 13.602373 13.130190 2.122589 6.255601 7.274912 9.697701 12.728348 3.366176 1.104643 2.678388 4.070184 2.632200 3.984496 2.192930 5.022178 3.951367 4.994991 8.543625 9.697798 11.294209 11.004645 9.004103 10.381161 4.211330 3.572382 0.000000 9.402090 11.654272 9.525156 14.722916 14.381766 2.097830 7.480861 8.344652 10.584347 13.912987 2.546831 1.105477 3.342394 4.520123 3.932901 3.093682 2.181563 5.761770 5.315504 6.116674 9.678804 10.734638 12.466044 12.073224 10.254346 11.634541 3.573742 2.312073 1.767730 0.000000 6.886308 7.520470 5.720903 10.895743 10.961442 2.720114 4.657574 4.868754 6.622875 10.282049 2.575867 4.197522 2.205406 1.092916 3.464489 2.952163 5.058236 2.142403 3.916019 3.432523 6.190976 6.939430 8.863405 8.247652 7.071586 8.354724 2.062518 3.613402 4.619870 4.673561 0.000000 6.586338 9.271588 7.043245 11.940926 11.534664 2.726855 4.543329 5.693573 8.064868 11.091420 4.204151 2.581335 2.205034 3.466789 1.092388 5.071290 2.946727 3.926095 2.146373 3.435530 6.906432 8.042221 9.655207 9.343417 7.413209 8.789189 4.625369 4.676245 2.068371 3.620283 4.386890 0.000000 9.197679 11.323351 9.468485 14.251017 13.917028 2.804711 7.624387 8.159753 10.354554 13.463498 2.197737 3.212078 3.769042 4.203986 4.880032 1.104815 4.550768 5.475942 6.009154 6.284667 9.448823 10.451254 12.073624 11.709926 9.980628 11.282016 3.112889 2.537151 3.650732 2.640812 3.863006 5.099544 0.000000 8.021377 9.758144 8.047515 12.678344 12.447707 2.824128 6.446220 6.771351 8.842909 11.942939 2.201882 3.899985 3.189532 3.005806 4.461630 1.103694 5.210322 4.144937 5.292101 5.184049 8.024883 8.945146 10.573759 10.169362 8.612885 9.871155 2.569232 3.106959 4.275924 3.801421 2.452324 5.047739 1.785201 0.000000 9.761858 10.891368 9.203155 14.161212 14.078642 3.474979 7.960888 8.267214 10.075926 13.504181 2.188746 4.312137 4.310832 4.265649 5.674310 1.105204 5.374155 5.537504 6.679575 6.647552 9.555016 10.360347 12.130550 11.612613 10.258354 11.516954 2.522917 2.514851 5.000182 3.887951 3.511772 6.112581 1.788374 1.790310 0.000000 10.113739 11.213453 9.020632 14.811170 14.780119 2.809424 7.596810 8.467731 10.233704 14.146509 3.214020 2.198250 3.773794 4.885171 4.206129 4.551185 1.104724 6.017613 5.482059 6.295019 9.819340 10.667880 12.673981 12.064148 10.647569 12.035185 3.651853 2.639565 3.112790 2.535468 5.091429 3.862050 4.621994 5.284929 5.121583 0.000000 8.842340 10.348262 8.081016 13.668205 13.541239 2.818088 6.363476 7.385801 9.276644 12.955993 3.890998 2.201414 3.179033 4.449682 2.998148 5.204021 1.103565 5.287132 4.143159 5.182376 8.673103 9.591080 11.495513 10.963107 9.425015 10.804051 4.263547 3.791716 2.570445 3.107226 5.023987 2.442779 5.279057 5.639152 6.016035 1.784864 0.000000 10.069809 12.055824 9.797503 15.253893 14.988865 3.474961 7.869045 8.917691 10.968313 14.479810 4.315023 2.189342 4.303060 5.669466 4.253742 5.378782 1.105200 6.678007 5.531240 6.642776 10.210219 11.211288 13.023863 12.572458 10.850279 12.236128 5.000369 3.891325 2.520359 2.519663 6.100827 3.498581 5.126686 6.026228 6.126809 1.788208 1.790692 0.000000 4.975850 5.294639 3.597064 8.427615 8.561637 4.629532 2.778800 2.535676 4.307650 7.829225 4.959169 5.957717 3.468671 2.167018 3.928440 5.291743 6.682889 1.094658 3.443251 2.178681 3.781901 4.481642 6.409270 5.775190 4.770647 5.998759 4.439349 5.981088 6.056878 6.672298 2.475047 5.020330 6.076392 4.542990 5.885892 6.911172 6.292901 7.695160 0.000000 4.530952 7.554316 5.442092 9.716002 9.260103 4.632361 2.567683 3.864679 6.280578 8.840455 5.958558 4.966723 3.464154 3.917661 2.171379 6.688948 5.294323 3.439597 1.094822 2.167177 4.840473 6.025435 7.440892 7.229195 5.239518 6.566192 6.055622 6.672241 4.448033 5.989779 5.010312 2.482258 6.912984 6.306685 7.702506 6.082493 4.542915 5.882811 4.333378 0.000000 5.733431 2.403557 3.928653 2.462293 4.000410 10.859379 5.710621 4.612159 2.657170 2.716445 11.365869 11.991544 9.535783 8.511776 9.299535 11.736012 12.421768 7.161199 8.073228 6.872865 3.484885 2.171974 2.180628 1.092446 3.920025 3.456966 10.748994 12.328233 11.867079 12.873035 8.902862 10.200614 12.485719 10.908450 12.271026 12.736658 11.685549 13.337803 6.459440 8.130539 0.000000 2.889731 6.073082 6.122064 3.971952 2.415452 10.499626 5.224890 4.655964 5.379684 2.687791 11.305315 11.357001 9.163187 8.474220 8.604351 11.381907 12.084844 7.168191 7.316272 6.464636 3.482209 3.907428 2.173779 3.442736 2.177096 1.092808 11.079994 12.342115 10.861562 12.171041 9.105779 9.320429 11.801046 10.443717 12.141003 12.718978 11.451014 12.804842 6.834847 7.095396 4.346253 0.000000 C16H16ClN5O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.6552999999998 AuxInfo=1/0/N:16,17,11,12,18,19,14,15,26,24,20,13,23,25,22,21,1,7,8,6,10,9,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:42ClO1O1O1O1NN2N2NNCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s3;s4s5;s6;s6;s6;s13;s13;s11;s12;s14;s15;s7s18s19;s8;s9s21;s10;s22s23;s1s21;s23s25;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4367680 0.0673226 0.0626181 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94988 LenC2= 13800 LenP2D= 42290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.15D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 278 279 279 279 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1651.54786221072 -1651.74991352280 -0.202051312079 -1650.91446010356 0.835453419242 -1649.21815452234 1.696305581218 -1649.21812997859 0.000024543754 -1618.97405513875 30.244074839840 -1629.89355036247 -10.919495223719 -1649.66423408117 -19.770683718703 -1648.26684482445 1.397389256716 -1652.07610903189 -3.809264207440 -1651.80871330459 0.267395727304 -1652.04880729258 -0.240093987987 -1652.20743884828 -0.158631555700 -1652.20612155487 0.001317293408 -1652.21511582304 -0.008994268167 -1652.21560299445 -0.000487171414 -1652.21601831349 -0.000415319042 -1652.21605689902 -0.000038585526 -1652.21606369131 -0.000006792295 -1652.21606472461 -0.000001033296 -1652.21606485835 -0.000000133740 -1652.21606487928 -0.000000020927 -1652.21606488036 -0.000000001085 -1652.21606488047 -0.000000000107 -1652.21606488055 -0.000000000077 -1652.21606488056 -0.000000000009 -1652.21606488 26 1.645547390087e+03 -8.481501102629e+03 2.880585657922e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1033213651. IVT= 294526 IEndB= 294526 NGot= 2818572288 MDV= 1798993938 LenX= 1798993938 LenY= 1798903497 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= 45150 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1032931837. 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 5.72D+03 5.85D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 1.36D+03 8.23D+00. 126 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 4.76D+00 3.11D-01. 126 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 6.80D-03 1.20D-02. 97 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 2.26D-06 1.08D-04. 26 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 2.58D-10 2.01D-06. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 7.75D-14 3.51D-08. 1 vectors produced by pass 7 Test12= 1.98D-14 1.00D-09 XBig12= 2.62D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 631 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 369.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 723.711 11.599 235.105 8.952 7.369 149.513 1728.989 77.669 584.763 38.513 22.001 263.411 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4381.900S Fri Sep 1 02:40:39 2017 -100.72464 -18.80194 -18.79759 -18.79753 -18.79693 -14.21007 -14.20953 -14.07104 -14.06590 -14.06381 -10.00088 -9.99979 -9.99212 -9.98691 -9.98642 -9.96779 -9.96771 -9.95651 -9.95506 -9.95163 -9.93401 -9.93306 -9.93252 -9.92981 -9.91804 -9.91787 -9.20352 -7.02974 -7.01548 -7.01478 -1.10710 -1.10633 -0.97178 -0.95126 -0.95071 -0.90728 -0.85583 -0.80837 -0.80382 -0.78165 -0.74982 -0.73455 -0.72025 -0.70480 -0.70332 -0.66825 -0.66467 -0.62779 -0.61334 -0.59010 -0.57502 -0.56443 -0.54257 -0.53284 -0.51515 -0.49816 -0.49153 -0.48704 -0.47501 -0.47112 -0.46959 -0.46450 -0.44065 -0.43978 -0.43640 -0.43272 -0.42260 -0.42188 -0.41534 -0.40896 -0.40680 -0.39598 -0.39423 -0.38613 -0.38090 -0.37510 -0.36664 -0.36236 -0.35862 -0.35092 -0.34437 -0.33972 -0.33431 -0.32031 -0.31776 -0.29074 -0.28760 -0.27115 -0.26717 -0.26476 -0.25832 -0.25563 -0.25423 -0.25346 -0.23669 -0.23654 -0.19995 -0.19593 -0.14395 -0.13811 -0.11895 -0.06613 -0.06139 -0.04726 -0.04038 -0.02218 0.04607 0.05506 0.05602 0.05860 0.06687 0.07146 0.07706 0.07847 0.08989 0.09248 0.09980 0.10382 0.11823 0.12146 0.12844 0.13130 0.13364 0.13980 0.14544 0.14788 0.15010 0.15614 0.15710 0.15862 0.16857 0.17141 0.17526 0.17703 0.18444 0.19249 0.20056 0.20757 0.21546 0.22072 0.22645 0.23189 0.23814 0.25118 0.25188 0.26109 0.26482 0.26710 0.27491 0.27654 0.28242 0.29011 0.29282 0.29807 0.30234 0.30463 0.30828 0.31120 0.32127 0.32929 0.33318 0.33941 0.34523 0.34899 0.35199 0.35694 0.36499 0.37086 0.37221 0.37541 0.37739 0.38602 0.38851 0.39547 0.40306 0.40429 0.41247 0.41403 0.42052 0.43019 0.43575 0.44394 0.44543 0.46048 0.47096 0.47925 0.48563 0.49203 0.49756 0.51103 0.52858 0.52937 0.53800 0.54489 0.55201 0.55785 0.56200 0.56938 0.58768 0.59828 0.60390 0.61207 0.61478 0.63115 0.64351 0.64436 0.65436 0.65961 0.67234 0.67798 0.68912 0.69279 0.69817 0.70702 0.72102 0.72535 0.73563 0.76992 0.77390 0.79283 0.80123 0.82025 0.82471 0.84901 0.85386 0.86397 0.87247 0.89296 0.91365 0.91948 0.92724 0.93340 0.94359 0.96366 0.96627 0.98557 0.99649 1.00405 1.01565 1.02350 1.03848 1.05148 1.05502 1.06338 1.07625 1.08660 1.08790 1.09342 1.10677 1.11170 1.13138 1.14644 1.15515 1.19293 1.21238 1.26096 1.28504 1.33920 1.35195 1.35547 1.39261 1.42277 1.44115 1.47466 1.48890 1.54949 1.56337 1.58296 1.73471 1.77006 5.86324 5.89345 5.92073 8.82035 22.21613 22.26590 22.48341 22.49988 22.52670 22.54521 22.54796 22.55320 22.58815 22.60110 22.61299 22.62490 22.65828 22.70990 22.73859 22.75490 31.33094 31.35924 31.44265 31.52186 31.56158 41.44949 41.45596 41.54631 41.56826 217.72593 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O O O N N N N N 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 0.004075 -0.207804 -0.186072 -0.204363 -0.211539 -0.143072 -0.041901 -0.088854 0.014278 0.012439 -0.401530 -0.401407 0.463362 -0.322906 -0.338708 -0.653628 -0.653556 -0.291904 -0.359479 0.145874 0.285580 0.303201 0.468998 -0.544531 -0.196239 -0.415805 0.234366 0.231153 0.232769 0.231020 0.237061 0.238687 0.220773 0.240568 0.226094 0.221563 0.241350 0.225209 0.274226 0.258489 0.337451 0.314711 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O O O N N N N N C C C C C C C C C C C C C C C C 0.004075 -0.207804 -0.186072 -0.204363 -0.211539 -0.143072 -0.041901 -0.088854 0.014278 0.012439 0.063989 0.062382 0.463362 -0.085845 -0.100020 0.033807 0.034567 -0.017678 -0.100990 0.145874 0.285580 0.303201 0.468998 -0.207080 -0.196239 -0.101094 0.00000 -6.03952367e+00 -9.97229565e-01 4.36312388e-01 7.23711275e+02 1.15990331e+01 2.35104919e+02 8.95240446e+00 7.36900733e+00 1.49513020e+02 -2.1388 0.0003 0.0007 0.0011 1.7102 6.3948 18.6473 22.2461 26.8519 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5500 21.9535 26.7274 49.2608 52.4896 60.6001 65.1797 76.1881 94.4772 104.1495 120.9104 124.7401 141.2463 157.5233 181.4367 193.5464 204.5047 213.2227 220.1298 239.4500 295.9135 303.7910 318.7914 327.2971 345.2083 357.7499 370.0228 396.4543 402.2875 421.2901 444.1684 465.7257 485.5441 509.7789 521.7254 537.6999 546.1328 558.4957 623.7201 636.1901 658.4496 666.8602 684.5666 698.5583 704.2180 739.5030 745.8719 779.4869 787.1120 788.9258 802.0498 820.1145 827.3209 833.6376 891.2489 893.0396 926.6093 926.9207 960.4289 968.9149 979.6870 985.7380 1014.3050 1053.4805 1073.9157 1075.7761 1094.9914 1122.0784 1127.7003 1143.3277 1164.4696 1165.0356 1185.4160 1195.0339 1201.7853 1215.7379 1269.1840 1285.3933 1290.6397 1311.4819 1336.8141 1339.7555 1347.2028 1349.4174 1368.5153 1373.1671 1389.8207 1392.8410 1399.9983 1407.2980 1435.3565 1453.6699 1466.7940 1469.1911 1470.8224 1480.0796 1482.4995 1497.4959 1506.7611 1523.4333 1543.1362 1552.5380 1589.6414 1629.1761 2988.8511 2989.3102 3004.2783 3009.1379 3053.2033 3058.0259 3086.7627 3087.3280 3095.5613 3097.9704 3153.5879 3153.8685 3174.3719 3178.7858 3186.9745 3193.9467 6.7040 6.4286 6.1013 5.9054 9.5842 15.0437 3.3743 5.6938 3.6902 3.6063 7.5993 3.8649 8.8824 10.7040 7.0546 1.8664 2.4528 1.3751 3.6840 2.1993 5.3737 3.2459 5.1759 16.9586 8.7957 8.1853 5.8658 4.7819 6.3907 3.7472 3.9726 4.5715 3.7215 2.8694 6.6349 4.2009 4.2564 3.0433 7.0439 5.4155 9.9605 9.5062 5.7780 7.0375 8.0318 4.6127 6.1151 5.7503 1.2085 1.2777 1.3111 8.0363 4.7517 1.8287 2.6105 6.7801 2.0900 1.4438 1.4292 1.3440 1.3559 2.7599 2.9433 2.0615 2.2482 1.8291 1.7111 3.1957 1.5476 3.1953 1.8805 1.8646 4.7804 2.2612 1.7214 6.3217 1.3317 1.2086 3.2114 1.3916 5.1393 1.2640 1.4760 5.2641 10.5193 3.8111 1.2129 1.2488 3.0360 2.6961 7.8253 7.8904 1.1098 1.0747 2.0252 1.2711 1.0517 1.1400 1.4657 2.0442 5.4861 10.0324 8.1391 6.5197 1.0357 1.0357 1.0606 1.0611 1.1026 1.1023 1.0999 1.0998 1.1015 1.1011 1.0883 1.0875 1.0952 1.0962 1.0927 1.0924 0.0014 0.0018 0.0026 0.0084 0.0156 0.0325 0.0084 0.0195 0.0194 0.0230 0.0655 0.0354 0.1044 0.1565 0.1368 0.0412 0.0604 0.0368 0.1052 0.0743 0.2772 0.1765 0.3099 1.0703 0.6176 0.6172 0.4732 0.4428 0.6094 0.3918 0.4618 0.5842 0.5169 0.4393 1.0641 0.7156 0.7480 0.5593 1.6145 1.2914 2.5443 2.4907 1.5954 2.0234 2.3468 1.4862 2.0044 2.0585 0.4411 0.4685 0.4969 3.1846 1.9162 0.7487 1.2217 3.1859 1.0573 0.7309 0.7767 0.7434 0.7667 1.5800 1.7841 1.3480 1.5277 1.2472 1.2088 2.3707 1.1596 2.4609 1.5024 1.4912 3.9578 1.9026 1.4648 5.5051 1.2639 1.1765 3.1518 1.4102 5.4113 1.3368 1.5783 5.6476 11.6074 4.2340 1.3804 1.4274 3.5060 3.1460 9.4989 9.8239 1.4067 1.3667 2.5813 1.6406 1.3619 1.5062 1.9606 2.7953 7.6971 14.2475 12.1178 10.1957 5.4510 5.4526 5.6403 5.6609 6.0561 6.0734 6.1746 6.1764 6.2188 6.2265 6.3766 6.3733 6.5022 6.5265 6.5388 6.5660 0.5840 0.0486 0.1562 0.2186 0.5779 0.1132 0.0447 0.7345 0.4496 1.0417 4.5021 3.4175 11.1050 2.0266 0.3927 2.9238 0.9762 0.0467 0.6498 5.8128 0.5168 2.0712 1.3188 1.3088 9.9936 0.6998 4.6917 33.1314 21.1278 6.1433 15.4476 6.9436 4.9466 18.0622 16.9994 9.6521 39.1237 14.6463 3.5894 1.3642 2.3548 24.0958 46.9576 53.9366 87.3904 5.6545 23.1738 104.7754 0.4194 14.6833 19.7874 34.0538 171.5054 75.6229 7.1276 37.6345 5.5874 19.8561 23.2434 1.2372 0.3043 0.2297 54.5036 133.7486 12.3074 88.5716 19.6986 113.7941 25.4356 565.9339 1.7954 16.3816 741.7070 35.7720 18.3654 729.5978 97.2571 4.2260 55.1975 3.5058 164.3960 9.7356 242.8621 24.4290 129.4105 6.6444 2.0245 31.6867 39.6500 412.6661 313.9445 580.8745 4.9942 21.8214 2.0724 2.2320 0.4772 31.6451 45.5700 41.6040 208.3141 14.8769 266.0176 449.3668 28.5621 32.7625 42.9913 76.2137 3.5509 4.1995 35.5696 45.5564 24.4353 70.1564 3.6463 2.0926 14.4768 24.7834 11.3890 27.1405 17 8 8 8 8 7 7 7 7 7 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 -0.08 0.06 -0.02 0.11 0.01 -0.18 0.07 0.04 -0.13 -0.01 -0.07 0.14 -0.08 -0.05 0.20 0.01 -0.06 0.05 0.00 0.09 -0.09 0.00 0.07 -0.09 0.07 0.02 -0.13 -0.04 -0.05 0.14 0.02 -0.15 0.13 0.01 -0.04 0.04 0.01 0.00 0.00 0.01 -0.02 0.01 0.00 0.07 -0.06 0.11 -0.24 0.09 -0.05 0.02 0.09 0.01 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