Gaussian 09 GINC-KIMIK2023 CBGUSER 000254258 EM64L-G09RevD.01 14-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 297.6543999999998 0 1 AuxInfo=1/0/N:10,7,6,20,21,18,19,14,15,12,13,8,22,17,11,9,16,1,5,4,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:42ClONN2NCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2;s7;s3;s9;s9;s11s12;s11s13;s3s4s5;s4;s17;s17;s18;s19;s1s20s21;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;s3;s18;s19;s20;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17784.inp" -scrdir="/scratch/" chk=000254258.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 000254258 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 20 21 21 22 8 9 11 16 36 16 17 16 41 42 7 8 23 24 10 25 26 27 28 12 13 29 30 31 14 15 14 32 15 33 34 35 18 19 20 37 21 38 22 39 22 40 1.7268 1.4629 1.3746 1.4465 1.4303 1.0286 1.3097 1.4179 1.4329 1.0149 1.0123 1.5329 1.5268 1.109 1.1092 1.5264 1.1083 1.1082 1.1028 1.1025 1.4115 1.4008 1.0964 1.0964 1.0961 1.4116 1.4037 1.3883 1.088 1.3967 1.0853 1.089 1.092 1.4126 1.4105 1.3923 1.0907 1.3959 1.087 1.3993 1.0905 1.3956 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 11 16 16 16 16 41 7 7 7 8 8 23 6 6 6 10 10 25 2 2 2 6 6 27 2 2 12 7 7 7 29 29 30 3 3 14 9 9 14 9 9 15 11 11 12 11 11 13 3 3 4 4 4 18 17 17 20 17 17 21 18 18 22 19 19 22 1 1 20 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 19 19 19 20 20 20 21 21 21 22 22 22 9 16 36 36 17 41 42 42 8 23 24 23 24 24 10 25 26 25 26 26 6 27 28 27 28 28 12 13 13 29 30 31 30 31 31 14 15 15 14 32 32 15 33 33 12 34 34 13 35 35 4 5 5 18 19 19 20 37 37 21 38 38 22 39 39 22 40 40 20 21 21 118.079 120.7692 112.8958 113.6031 125.0462 115.7074 117.6279 111.6221 111.065 110.6988 110.6787 109.6285 109.5948 105.0004 111.3928 110.0013 110.0198 109.6312 109.6415 106.0106 102.6116 108.614 108.5468 112.9172 112.9353 110.7482 112.753 125.6698 121.5771 111.6794 111.6953 111.1761 107.3022 107.3657 107.3827 118.7432 120.5975 120.4769 119.0066 119.372 121.62 118.9752 121.6457 119.3782 119.9457 120.5941 119.4602 120.0127 120.2268 119.7557 121.3744 112.2352 126.3342 117.4482 122.0871 120.2396 119.8152 119.4606 120.7206 119.8284 120.2954 119.8443 119.0595 120.5538 120.3867 119.0108 120.4737 120.5152 118.9431 119.0127 122.044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 16 16 36 36 11 11 36 36 17 17 16 16 41 41 42 42 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 2 2 13 13 2 2 12 12 3 3 15 15 3 3 14 14 9 9 32 32 9 9 33 33 4 4 19 19 4 4 18 18 17 17 37 37 17 17 38 38 18 18 39 39 19 19 40 40 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 9 9 11 11 11 11 16 16 16 16 16 16 17 17 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 27 28 12 13 14 15 14 15 4 5 4 5 3 5 18 19 3 4 3 4 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 29 30 31 29 30 31 29 30 31 14 32 14 32 15 33 15 33 12 34 12 34 13 35 13 35 11 34 11 34 11 35 11 35 20 37 20 37 21 38 21 38 22 39 22 39 22 40 22 40 1 21 1 21 1 20 1 20 179.0418 59.2789 -61.2048 -178.4127 1.7316 131.4771 -53.4081 -7.7496 167.3651 4.4869 -172.9514 143.4504 -33.9879 169.548 -13.3957 126.6659 -58.7763 -165.5088 17.2063 -29.982 152.733 -179.9861 58.2391 -58.1856 -57.9571 -179.7319 63.8434 58.0417 -63.7331 179.8421 -179.9885 -63.2639 63.3578 57.3617 174.0864 -59.2919 -57.3873 59.3374 -174.0409 -60.0929 60.0798 -179.9904 61.8963 -177.931 -58.0012 177.8875 -61.9397 57.9901 179.9295 0.3647 -0.2081 -179.7729 179.6474 -0.7027 -0.1964 179.4535 174.1861 -5.8159 -0.9347 179.0633 -174.5048 6.2994 0.5249 -178.6708 0.766 -179.232 -179.6793 0.3226 0.0359 179.2354 -179.6221 -0.4226 174.8611 -4.4473 0.1978 -179.1105 -174.4757 3.4699 -0.0664 177.8792 0.0689 -179.8968 179.3683 -0.5974 -0.3281 179.4872 -178.2831 1.5322 179.6697 -0.4804 -0.3645 179.4853 -179.5395 0.6108 0.6453 -179.2045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 252 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= 15576 NPrTT= 78336 LenC2= 11890 LenP2D= 36578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.43D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00333 0.00415 0.00422 0.00492 0.00862 0.01014 0.01340 0.01385 0.01653 0.01751 0.01938 0.01979 0.02009 0.02029 0.02029 0.02057 0.02064 0.02087 0.02090 0.02107 0.02110 0.02123 0.02135 0.02144 0.02145 0.02155 0.02162 0.02395 0.03106 0.03552 0.03602 0.03685 0.04845 0.04886 0.05354 0.05508 0.05566 0.05793 0.08250 0.08317 0.11031 0.12128 0.12185 0.13534 0.15382 0.15654 0.15914 0.15997 0.15999 0.16000 0.16000 0.16002 0.16003 0.16012 0.16031 0.16048 0.16062 0.16128 0.20447 0.21906 0.21975 0.22011 0.22137 0.22771 0.23111 0.23291 0.23750 0.24374 0.24447 0.24995 0.25048 0.25118 0.25726 0.27666 0.28336 0.29429 0.29820 0.30686 0.31071 0.32698 0.32749 0.32782 0.32814 0.33388 0.33432 0.34082 0.34116 0.34219 0.34337 0.34740 0.34766 0.34846 0.34995 0.35082 0.35189 0.35461 0.37049 0.37521 0.39811 0.40889 0.40908 0.41261 0.41778 0.42008 0.43062 0.43682 0.44526 0.44607 0.44863 0.45351 0.45417 0.45729 0.46191 0.46404 0.46946 0.49929 0.50659 0.52879 0.68122 RFO step: Lambda=-1.94525340D-07. 1 2 3 0.00126569 0.00000222 0.00000000 0.00000115 0.00000084 0.00000084 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 D96 3.45701 2.78525 2.65760 2.69305 2.63754 1.92968 2.48997 2.67130 2.65341 1.92317 1.92239 2.92219 2.89167 2.09186 2.09186 2.91763 2.09614 2.09612 2.09919 2.09921 2.67794 2.67539 2.09023 2.09022 2.08857 2.69105 2.67680 2.65282 2.06757 2.66985 2.06721 2.07543 2.06266 2.69347 2.70230 2.66517 2.06805 2.66776 2.07076 2.66239 2.06752 2.66073 2.06808 2.05067 2.26165 2.00256 2.01566 2.14467 2.05926 2.13176 2.06039 1.95556 1.91872 1.91867 1.90162 1.90136 1.86558 1.96201 1.91106 1.91110 1.90982 1.90988 1.85700 1.87208 1.91255 1.91269 1.93634 1.93673 1.89338 2.01686 2.18232 2.08400 1.93718 1.93710 1.94393 1.87877 1.88206 1.88215 2.04235 2.16514 2.07570 2.09539 2.07388 2.11391 2.10422 2.11222 2.06672 2.10977 2.09419 2.07922 2.09725 2.07193 2.11390 2.13097 1.97149 2.17923 2.06925 2.14920 2.06155 2.11529 2.06664 2.10124 2.11232 2.08665 2.08352 2.07815 2.10329 2.10173 2.07840 2.10375 2.10100 2.08151 2.08119 2.12044 3.14014 1.03668 -1.03904 -3.13718 0.00172 -3.09845 0.04170 0.13569 -3.00734 -0.20967 2.98796 2.83881 -0.24676 2.98039 -0.22408 2.30388 -0.92496 3.01174 -0.07200 -0.40339 2.79605 3.14071 1.01406 -1.01573 -1.02524 3.13130 1.10150 1.02384 -1.10280 -3.13260 -3.14060 -1.05229 1.05390 1.01554 3.10384 -1.07315 -1.01379 1.07451 -3.10248 -1.04524 1.04333 3.14067 1.08210 -3.11251 -1.01517 3.11051 -1.08410 1.01323 -3.13998 -0.00127 0.00414 -3.14033 -3.13688 -0.00308 0.00192 3.13572 3.13740 -0.00004 -0.00283 -3.14027 -3.13125 0.02531 0.00887 -3.11774 -0.00368 3.13379 3.14086 -0.00485 -0.00850 3.11775 3.14069 -0.01625 3.07848 -0.05677 0.01971 -3.11555 -3.06762 0.03387 -0.01291 3.08858 -0.00865 3.13741 3.12648 -0.01064 -0.00477 3.12773 -3.10632 0.02618 3.14156 -0.00989 -0.00450 3.12724 -3.13494 0.01651 0.01573 -3.11601 0.00001 -0.00001 -0.00006 0.00001 0.00004 0.00001 -0.00016 0.00007 0.00006 0.00003 0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00006 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00003 -0.00001 0.00004 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00008 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00006 0.00004 -0.00007 0.00003 0.00005 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00002 -0.00003 0.00003 0.00003 -0.00003 0.00001 0.00001 -0.00005 0.00001 -0.00003 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0.00003 0.00003 -0.00003 -0.00006 -0.00005 -0.00004 0.00003 0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00007 0.00007 -0.00001 -0.00003 0.00004 -0.00002 -0.00004 0.00007 0.00007 -0.00014 0.00001 -0.00026 0.00011 0.00016 -0.00009 -0.00002 0.00011 -0.00009 0.00003 0.00006 -0.00002 0.00003 -0.00001 0.00000 0.00008 -0.00007 0.00000 -0.00005 0.00004 -0.00012 -0.00002 -0.00006 0.00007 0.00024 0.00165 0.00225 0.00067 0.00126 -0.00213 -0.00112 -0.00112 -0.00011 -0.00019 -0.00134 0.00001 0.00018 -0.00160 -0.00055 -0.00265 -0.00161 0.00009 0.00004 0.00012 0.00012 0.00007 0.00014 0.00007 0.00002 0.00010 0.00015 0.00004 0.00010 0.00007 -0.00003 0.00003 0.00023 0.00013 0.00019 -0.00010 -0.00007 -0.00009 -0.00005 -0.00002 -0.00004 -0.00010 -0.00008 -0.00009 0.00043 0.00037 0.00028 0.00022 -0.00024 -0.00030 -0.00007 -0.00013 0.00037 0.00019 -0.00019 -0.00038 -0.00021 -0.00044 0.00039 0.00016 -0.00015 0.00004 -0.00009 0.00010 -0.00027 -0.00003 -0.00021 0.00003 0.00012 0.00006 -0.00004 -0.00009 -0.00005 -0.00013 0.00010 0.00001 -0.00004 -0.00004 0.00001 0.00001 -0.00008 -0.00008 0.00001 0.00000 0.00004 0.00007 0.00004 0.00007 0.00002 -0.00001 0.00002 0.00000 0.00012 -0.00008 -0.00011 -0.00001 0.00009 0.00000 -0.00020 0.00022 0.00030 0.00007 0.00009 -0.00001 0.00005 0.00002 0.00002 -0.00007 0.00000 0.00001 -0.00001 -0.00001 0.00009 -0.00009 0.00001 0.00001 0.00003 0.00004 -0.00005 -0.00001 -0.00002 0.00011 0.00001 0.00002 0.00001 -0.00004 -0.00012 0.00010 -0.00003 0.00005 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00005 0.00014 0.00022 -0.00028 0.00014 0.00006 -0.00029 -0.00029 0.00005 0.00004 0.00006 0.00000 -0.00005 -0.00011 0.00007 -0.00003 -0.00003 0.00002 0.00000 -0.00004 0.00001 0.00002 -0.00001 -0.00009 -0.00001 0.00007 0.00002 -0.00004 0.00002 0.00006 0.00004 0.00003 -0.00002 -0.00007 -0.00005 0.00003 -0.00007 0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00010 -0.00034 0.00014 -0.00024 0.00002 0.00022 -0.00010 0.00001 0.00010 -0.00012 -0.00002 0.00014 -0.00009 0.00005 0.00004 -0.00004 0.00009 -0.00005 -0.00004 -0.00009 0.00013 -0.00014 -0.00004 -0.00014 0.00023 0.00025 0.00182 0.00216 0.00077 0.00112 -0.00294 -0.00101 -0.00187 0.00006 0.00071 -0.00147 0.00009 0.00009 -0.00238 -0.00038 -0.00460 -0.00261 0.00013 0.00008 0.00015 0.00020 0.00014 0.00022 0.00012 0.00007 0.00014 0.00025 0.00023 0.00026 0.00016 0.00014 0.00017 0.00032 0.00030 0.00032 -0.00003 0.00001 -0.00001 0.00000 0.00004 0.00002 -0.00004 0.00001 -0.00001 0.00029 0.00029 0.00028 0.00027 -0.00015 -0.00031 -0.00013 -0.00029 0.00006 -0.00004 -0.00026 -0.00037 0.00006 0.00022 0.00041 0.00057 -0.00008 0.00003 -0.00008 0.00003 -0.00022 -0.00038 -0.00006 -0.00022 0.00000 -0.00005 0.00001 -0.00004 0.00006 0.00016 0.00004 0.00015 -0.00006 -0.00005 -0.00001 -0.00001 -0.00003 -0.00005 -0.00014 -0.00015 0.00007 0.00006 0.00006 0.00006 -0.00002 -0.00002 -0.00001 -0.00001 3.45712 2.78517 2.65749 2.69304 2.63763 1.92968 2.48977 2.67153 2.65371 1.92324 1.92248 2.92218 2.89172 2.09188 2.09188 2.91757 2.09614 2.09613 2.09918 2.09920 2.67803 2.67530 2.09024 2.09023 2.08859 2.69109 2.67675 2.65281 2.06755 2.66996 2.06722 2.07544 2.06267 2.69343 2.70218 2.66527 2.06802 2.66781 2.07073 2.66237 2.06750 2.66074 2.06807 2.05072 2.26178 2.00277 2.01538 2.14480 2.05932 2.13148 2.06010 1.95561 1.91876 1.91873 1.90163 1.90131 1.86547 1.96209 1.91104 1.91107 1.90984 1.90988 1.85696 1.87210 1.91257 1.91268 1.93624 1.93672 1.89346 2.01688 2.18228 2.08402 1.93725 1.93714 1.94396 1.87876 1.88200 1.88210 2.04238 2.16508 2.07573 2.09537 2.07391 2.11390 2.10422 2.11220 2.06674 2.10976 2.09417 2.07925 2.09722 2.07195 2.11391 2.13107 1.97115 2.17938 2.06902 2.14922 2.06177 2.11518 2.06664 2.10134 2.11220 2.08664 2.08366 2.07806 2.10334 2.10178 2.07836 2.10384 2.10095 2.08147 2.08109 2.12058 3.14000 1.03664 -1.03918 -3.13695 0.00196 -3.09663 0.04387 0.13646 -3.00622 -0.21261 2.98694 2.83694 -0.24670 2.98111 -0.22555 2.30397 -0.92487 3.00937 -0.07238 -0.40799 2.79345 3.14084 1.01414 -1.01558 -1.02505 3.13144 1.10172 1.02396 -1.10273 -3.13245 -3.14034 -1.05206 1.05415 1.01570 3.10398 -1.07299 -1.01347 1.07481 -3.10216 -1.04528 1.04335 3.14066 1.08210 -3.11246 -1.01515 3.11047 -1.08409 1.01322 -3.13969 -0.00098 0.00442 -3.14006 -3.13703 -0.00339 0.00180 3.13543 3.13746 -0.00008 -0.00309 -3.14064 -3.13120 0.02553 0.00928 -3.11717 -0.00376 3.13382 3.14078 -0.00482 -0.00872 3.11737 3.14063 -0.01647 3.07848 -0.05682 0.01971 -3.11559 -3.06756 0.03403 -0.01287 3.08872 -0.00870 3.13736 3.12648 -0.01065 -0.00481 3.12768 -3.10646 0.02603 -3.14156 -0.00983 -0.00443 3.12730 -3.13496 0.01649 0.01572 -3.11602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000022 0.006206 0.001266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.489653e-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 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 20 21 21 22 8 9 11 16 36 16 17 16 41 42 7 8 23 24 10 25 26 27 28 12 13 29 30 31 14 15 14 32 15 33 34 35 18 19 20 37 21 38 22 39 22 40 1.8294 1.4739 1.4063 1.4251 1.3957 1.0211 1.3176 1.4136 1.4041 1.0177 1.0173 1.5464 1.5302 1.107 1.107 1.5439 1.1092 1.1092 1.1108 1.1109 1.4171 1.4158 1.1061 1.1061 1.1052 1.424 1.4165 1.4038 1.0941 1.4128 1.0939 1.0983 1.0915 1.4253 1.43 1.4103 1.0944 1.4117 1.0958 1.4089 1.0941 1.408 1.0944 -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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 8 11 11 16 16 16 16 41 7 7 7 8 8 23 6 6 6 10 10 25 2 2 2 6 6 27 2 2 12 7 7 7 29 29 30 3 3 14 9 9 14 9 9 15 11 11 12 11 11 13 3 3 4 4 4 18 17 17 20 17 17 21 18 18 22 19 19 22 1 1 20 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 19 19 19 20 20 20 21 21 21 22 22 22 9 16 36 36 17 41 42 42 8 23 24 23 24 24 10 25 26 25 26 26 6 27 28 27 28 28 12 13 13 29 30 31 30 31 31 14 15 15 14 32 32 15 33 33 12 34 34 13 35 35 4 5 5 18 19 19 20 37 37 21 38 38 22 39 39 22 40 40 20 21 21 117.4949 129.5829 114.738 115.4888 122.8803 117.9869 122.141 118.0516 112.0453 109.9346 109.9319 108.955 108.9397 106.89 112.415 109.4958 109.4978 109.4249 109.4282 106.3981 107.2624 109.5812 109.589 110.9439 110.9663 108.483 115.5575 125.0379 119.4044 110.9925 110.9879 111.3792 107.6457 107.8342 107.8393 117.0178 124.0534 118.9287 120.057 118.8248 121.1179 120.5629 121.0216 118.4141 120.881 119.988 119.1306 120.1637 118.713 121.1176 122.0955 112.958 124.861 118.5596 123.1403 118.1183 121.197 118.4095 120.3924 121.0271 119.5564 119.377 119.0692 120.5098 120.4205 119.0834 120.5361 120.3785 119.262 119.2433 121.4924 -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 = -0.0001|-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 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 9 9 9 8 8 16 16 36 36 11 11 36 36 17 17 16 16 41 41 42 42 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 2 2 13 13 2 2 12 12 3 3 15 15 3 3 14 14 9 9 32 32 9 9 33 33 4 4 19 19 4 4 18 18 17 17 37 37 17 17 38 38 18 18 39 39 19 19 40 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 9 9 11 11 11 11 16 16 16 16 16 16 17 17 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 27 28 12 13 14 15 14 15 4 5 4 5 3 5 18 19 3 4 3 4 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 29 30 31 29 30 31 29 30 31 14 32 14 32 15 33 15 33 12 34 12 34 13 35 13 35 11 34 11 34 11 35 11 35 20 37 20 37 21 38 21 38 22 39 22 39 22 40 22 40 1 21 1 21 1 20 1 179.9167 59.3974 -59.5326 -179.7472 0.0983 -177.5281 2.3895 7.7745 -172.3079 -12.013 171.1972 162.6516 -14.1382 170.764 -12.839 132.0025 -52.9963 172.5601 -4.1254 -23.1124 160.2021 179.9493 58.1015 -58.1973 -58.7421 179.4102 63.1113 58.6619 -63.1859 -179.4847 -179.9429 -60.292 60.3839 58.1861 177.837 -61.4871 -58.0858 61.5652 -177.759 -59.8881 59.7786 179.9469 61.9999 -178.3334 -58.1651 178.219 -62.1144 58.054 -179.9076 -0.0729 0.2375 -179.9278 -179.7299 -0.1764 0.1102 179.6637 179.7598 -0.0024 -0.1622 -179.9244 -179.4077 1.4504 0.5084 -178.6335 -0.2111 179.5531 179.958 -0.2778 -0.4871 178.6339 179.948 -0.931 176.3839 -3.253 1.1291 -178.5078 -175.7614 1.9404 -0.7395 176.9623 -0.4954 179.7606 179.1344 -0.6097 -0.2734 179.2056 -177.9792 1.4998 -180.002 -0.5669 -0.2577 179.1774 -179.619 0.9457 0.9012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.6543999999998 AuxInfo=1/0/N:10,7,6,20,21,18,19,14,15,12,13,8,22,17,11,9,16,1,5,4,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:42ClONN2NCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2;s7;s3;s9;s9;s11s12;s11s13;s3s4s5;s4;s17;s17;s18;s19;s1s20s21;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;s3;s18;s19;s20;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.477875 0.000000 8.184350 5.587326 0.000000 5.914817 6.343799 2.389973 0.000000 6.831349 7.846847 2.377054 2.447994 0.000000 12.957889 2.333816 7.848085 8.355280 10.060991 0.000000 13.452298 3.730286 9.025158 9.307976 11.161435 1.532870 0.000000 11.567996 1.462929 6.505277 6.922665 8.667801 1.526812 2.522550 0.000000 10.411182 1.374589 4.220602 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2.122312 6.525072 6.937151 8.585693 2.189062 2.819826 1.110854 2.748733 4.254454 5.161933 4.071136 2.845697 5.094533 4.194137 7.253022 7.942294 8.482927 8.641865 9.594035 9.731607 10.157473 2.523258 3.094040 3.150334 2.593614 1.802879 0.000000 16.152146 5.140070 10.700105 11.341348 12.930315 2.833526 2.197914 4.253512 6.480088 1.106102 9.281370 7.446789 7.117848 8.787190 8.519981 11.603456 12.410008 12.729548 13.287164 13.852225 14.364579 14.618953 3.171338 2.621987 2.545262 3.106824 4.469669 4.817837 0.000000 16.065632 5.139941 10.700996 11.363420 12.898926 2.832592 2.197853 4.253390 6.480762 1.106099 9.283182 7.448683 7.118692 8.789041 8.522493 11.597027 12.397189 12.856457 13.108873 13.942984 14.172879 14.556307 2.621686 3.168916 3.106777 2.545987 4.816483 4.471398 1.785680 0.000000 15.969786 5.934419 11.300290 11.651070 13.423146 3.532553 2.202131 4.747044 7.180387 1.105221 9.897338 8.322261 7.559113 9.597843 8.954520 12.061363 12.580740 12.852387 13.367498 13.855515 14.331839 14.553908 3.824724 3.824665 2.525941 2.525287 4.943662 4.944866 1.787116 1.787171 0.000000 12.434008 2.570117 4.609357 6.453262 6.892816 4.794206 6.296258 4.040443 2.168023 7.280399 3.457074 1.094108 3.431114 2.180662 3.923967 5.939896 7.839349 8.705607 8.579491 10.073448 9.964122 10.623561 4.707554 4.702809 6.630953 6.634611 4.506606 4.510182 7.270475 7.272524 8.308476 0.000000 9.675732 2.795131 4.664134 4.719355 6.574407 4.117776 4.790897 2.599165 2.190280 6.309002 3.432034 3.445966 1.093921 3.909109 2.159531 5.185500 5.729157 6.196331 6.593404 7.368337 7.703304 8.034554 4.645134 4.643908 4.671446 4.673686 2.352153 2.353901 6.701888 6.703154 6.935801 4.344818 0.000000 10.906716 4.551068 2.639621 4.921150 4.682232 6.960739 8.354808 5.865091 3.433823 9.520340 2.190321 2.162854 3.913600 1.098268 3.444755 4.030382 6.284966 7.291723 6.934201 8.643398 8.344402 9.088426 6.973620 6.971230 8.547388 8.549853 6.094975 6.096259 9.578471 9.579566 10.485090 2.503993 5.007365 0.000000 7.629842 4.682084 2.748126 2.222725 4.214394 6.511792 7.286319 4.983194 3.451047 8.797225 2.164132 3.921225 2.186638 3.430869 1.091511 2.819871 3.316536 3.981415 4.262683 5.256934 5.471966 5.873031 6.933827 6.925410 7.130100 7.139279 4.724765 4.736373 9.148267 9.155106 9.432156 5.015249 2.497646 4.340725 0.000000 8.946773 6.106621 1.021140 3.238423 2.426501 8.487315 9.707400 7.157215 4.749477 11.039573 2.071613 3.927322 4.522197 2.526780 3.375496 2.053637 4.449852 5.510354 5.048161 6.788596 6.420530 7.157799 8.641505 8.614828 9.745256 9.769547 7.168776 7.199891 11.186862 11.207278 11.903278 4.625274 5.484611 2.290324 3.741522 0.000000 4.981001 8.233660 4.754400 2.637326 4.393289 9.855931 10.389537 8.366174 7.051675 11.911140 5.201586 7.360453 5.819286 6.553551 4.751209 3.736198 2.171040 1.094362 3.436348 2.179087 3.924034 3.427354 10.470193 10.153583 9.940053 10.263973 7.777525 8.191456 12.194774 12.461506 12.385550 8.409959 5.859642 7.136385 3.813411 5.511124 0.000000 4.971513 8.557255 4.093052 2.753227 2.935025 10.470310 11.222342 8.981621 7.259264 12.717896 4.936535 7.222144 6.244043 6.174827 4.993687 2.964830 2.188969 3.444373 1.095797 3.925664 2.170589 3.422068 10.660023 11.008761 11.191306 10.849876 8.919862 8.478705 13.206062 12.916146 13.311834 8.190935 6.583643 6.495224 4.325245 4.688239 4.343464 0.000000 2.930622 10.497450 6.921484 4.618888 5.961713 11.955141 12.312270 10.477455 9.352638 13.840181 7.500731 9.729644 8.037181 8.900184 7.004035 5.684484 3.462011 2.180106 3.924496 1.094084 3.446458 2.177829 12.564935 12.354669 11.829631 12.049968 9.888786 10.153417 14.219274 14.404170 14.193449 10.800192 7.925424 9.454885 5.968992 7.643689 2.519480 5.019608 0.000000 2.928703 10.742225 6.473285 4.676769 4.974809 12.456621 13.013899 10.965340 9.499006 14.531355 7.307760 9.613408 8.339615 8.612873 7.160224 5.199127 3.466426 3.924073 2.181866 3.446509 1.094379 2.176834 12.713151 13.056457 12.890721 12.544401 10.801183 10.377072 15.086317 14.789836 15.000328 10.618166 8.465599 8.968152 6.298813 7.061360 5.018186 2.505453 4.346045 0.000000 6.013623 8.785817 3.261257 2.642109 1.017698 10.969967 11.925166 9.485395 7.382595 13.396479 4.590264 6.986059 6.585011 5.680709 5.173429 2.085289 2.607119 3.588715 2.697369 4.388208 3.697860 4.412997 11.235546 11.260805 11.815675 11.792575 9.314581 9.282520 13.681036 13.660455 14.103509 7.860180 7.188862 5.688570 4.732236 3.426797 4.108944 2.672294 5.312983 4.290251 0.000000 7.643598 8.148371 2.560490 3.308346 1.017285 10.468003 11.586252 9.065100 6.760801 12.982097 3.952291 6.083415 6.264060 4.704090 4.931058 2.127503 3.862177 5.030335 3.941982 5.997321 5.120118 6.015515 10.601892 10.710158 11.607625 11.508749 9.056477 8.925140 13.226214 13.138332 13.785111 6.810564 7.068119 4.453946 4.853930 2.291056 5.405989 3.487103 6.944108 5.570400 1.744793 0.000000 0.4346331 0.0709412 0.0623348 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= 242 242 242 242 242 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 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= 15576 NPrTT= 78336 LenC2= 11647 LenP2D= 35850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.14D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 242 242 242 242 242 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1357.62429631190 -1357.69937258458 -0.075076272678 -1357.93412424277 -0.234751658189 -1356.65060342017 1.283520822599 -1357.88134444576 -1.230741025591 -1358.05051858178 -0.169174136012 -1358.05179468643 -0.001276104651 -1358.05237598666 -0.000581300230 -1358.05247329105 -0.000097304391 -1358.05247766552 -0.000004374469 -1358.05265873137 -0.000181065850 -1358.05265894638 -0.000000215015 -1358.05265891187 0.000000034516 -1358.05265929753 -0.000000385663 -1358.05265932750 -0.000000029968 -1358.05265932982 -0.000000002322 -1358.05265932991 -0.000000000090 -1358.05265932991 0.000000000002 -1358.05265932990 0.000000000003 -1358.05265933 19 1.352972369622e+03 -6.591833727088e+03 2.176803652342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.36699365e-01 1.03385138e+00 6.55190954e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.037911375 -0.028970625 -0.000307904 0.009903428 -0.003435665 -0.002300621 -0.007247229 -0.008970798 -0.015804148 -0.000848483 0.005228074 0.002009477 0.011364339 -0.013714646 0.003312551 -0.000263704 -0.004741320 0.002688733 0.000129437 -0.001748936 0.000861369 0.007696976 0.011445532 -0.009592300 0.003103824 0.011235841 -0.007468901 0.004343441 -0.004802249 0.000757278 -0.013215409 0.010165323 0.008143340 0.000540885 -0.001967824 0.000818614 0.000208185 -0.004313005 0.000275751 -0.005920155 0.004234207 0.001356994 -0.007391594 -0.001410150 0.004695912 -0.003543443 0.010316570 0.003765805 0.020054745 0.014280977 -0.003615078 0.003796888 0.000636375 -0.003757482 0.000330188 0.002859402 0.003137678 -0.001566591 -0.002657876 -0.006327304 -0.003126571 0.000716550 0.006311920 0.017688865 0.013352201 -0.000199065 -0.002032553 -0.001255995 0.002642141 -0.002579905 -0.002081268 0.001366475 -0.000576429 -0.000080151 -0.000638191 -0.000109735 0.000662794 0.000701331 -0.000507099 -0.005930234 0.000949344 0.001131275 -0.004180493 0.004687191 -0.000775138 0.000155935 -0.006356657 0.003001719 0.005159049 0.002459334 0.003024427 -0.005494855 0.001789197 0.003282995 0.000221195 -0.001740496 0.001400677 -0.004840868 0.002339033 -0.002266569 0.005003646 -0.001894575 -0.000099297 0.001503600 -0.000084430 -0.001819411 -0.001188258 0.003619566 0.002107233 0.000792108 -0.000534237 0.002525851 0.002608342 0.004728172 -0.001236504 -0.001536105 -0.001854076 -0.002168277 -0.000938299 0.002095115 -0.006383842 -0.005570791 -0.006511738 0.005953936 0.009252690 0.003474885 0.037911375 0.007020523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1358.07146317095 -1358.07150833376 -0.000045162813 -1358.07150827181 0.000000061958 -1358.07150845553 -0.000000183720 -1358.07150852604 -0.000000070518 -1358.07150853183 -0.000000005788 -1358.07150853203 -0.000000000198 -1358.07150853207 -0.000000000043 -1358.07150853208 -0.000000000002 -1358.07150853 9 1.352233040163e+03 -6.535669234412e+03 2.149086913244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74383 1.22403 0.97446 1.01060 1.08561 0.92849 1.78792 1.79712 1.80261 0.22867 0.22815 0.22750 0.73231 0.84728 0.91957 0.69433 0.87455 0.96863 1.13233 0.85935 0.94393 0.90969 1.06748 1.04811 1.31357 0.29281 0.23359 0.46662 1.15905 0.83124 0.81580 0.74361 0.95841 0.97897 1.20132 0.12530 0.16642 0.48681 1.15950 0.83058 0.85506 0.75184 1.03022 0.96186 1.00483 0.19206 0.03992 0.33691 1.15905 0.83138 0.81549 0.73705 0.97236 0.98590 1.19595 0.22258 0.23103 0.52245 1.17428 0.81420 0.72505 0.61934 0.85463 0.87881 0.93296 0.06855 0.10254 0.21165 1.17430 0.81432 0.72388 0.60696 0.86779 0.86434 0.91953 0.07659 0.11547 0.17901 1.17442 0.81414 0.74553 0.62608 0.92242 0.69833 0.96005 0.11011 0.04509 0.19359 1.17444 0.81406 0.77423 0.29936 0.78201 0.93653 0.81949 -0.00619 -0.14045 0.20031 1.17426 0.81437 0.72513 0.68529 0.86236 0.91901 0.91900 0.13198 0.22597 0.22964 1.17436 0.81412 0.76155 0.31970 0.81851 0.93316 0.82682 -0.08503 -0.20207 0.20281 1.17434 0.81411 0.74870 0.54671 0.93333 0.90996 0.78522 0.10333 0.10655 0.24591 1.17431 0.81410 0.74521 0.54547 0.90685 0.93453 0.79572 -0.01605 0.15670 0.28953 1.17434 0.81412 0.74646 0.54733 0.91170 0.91894 0.79657 0.09379 0.15864 0.27370 1.17434 0.81399 0.74897 0.57147 0.95058 0.91029 0.76475 0.08227 0.07920 0.23556 1.17441 0.81446 0.77750 0.19916 0.83020 0.88610 0.81407 0.07156 0.05808 0.16926 1.17441 0.81408 0.76295 0.38108 0.81298 0.84878 0.90894 0.02804 0.07205 -0.04466 1.17439 0.81407 0.75286 0.54498 0.87819 0.82635 0.90664 0.11035 0.15079 0.20445 1.17437 0.81408 0.74921 0.52654 0.87219 0.84825 0.89740 0.09259 0.24105 0.14351 1.17439 0.81411 0.75389 0.51588 0.87371 0.84794 0.89300 0.06170 0.20431 0.05602 1.17439 0.81410 0.75324 0.52035 0.87992 0.82494 0.90949 0.10644 0.09223 0.12357 1.17448 0.81403 0.74732 0.64955 0.77146 0.83476 0.93011 0.03901 0.13076 0.02991 0.51152 0.27911 0.51150 0.27901 0.51370 0.29255 0.51371 0.29253 0.51431 0.28465 0.51432 0.28471 0.51065 0.27720 0.51065 0.27727 0.51118 0.27126 0.51228 0.23889 0.51656 0.23692 0.51609 0.26964 0.50432 0.18006 0.49916 0.20716 0.51253 0.23292 0.51433 0.22932 0.51206 0.23633 0.51213 0.23804 0.48739 0.16302 0.49340 0.20058 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 N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.075664 -0.267482 -0.466928 -0.162779 -0.673245 -0.382008 -0.342188 -0.289766 0.346204 -0.687009 0.436077 -0.368181 -0.346383 -0.435591 -0.331434 0.205210 0.241353 -0.363069 -0.359177 -0.194942 -0.198658 -0.121390 0.209369 0.209492 0.193748 0.193760 0.201046 0.200970 0.212156 0.212073 0.217559 0.248833 0.246522 0.214268 0.315624 0.293678 0.254548 0.256354 0.251610 0.249837 0.349586 0.306017 0.00000 7.11048375e-01 1.42695748e+00 1.47552088e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8073 3.6270 0.3750 4.0696 -149.9665 -117.5180 -137.4010 -26.9606 -0.5921 5.7836 -15.0047 17.4438 -2.4391 -26.9606 -0.5921 5.7836 320.0613 168.2752 4.9048 44.9239 74.2805 -2.9353 18.4229 12.3106 -4.5685 -25.9666 -19605.5650 -2629.5477 -421.8785 -811.7039 398.3572 -199.6185 95.7832 341.0657 74.4535 -3533.6255 -3036.0991 -581.4180 150.0193 141.8389 2.6810 0 -1358.0715085 5.241E-9 4.642E-5 -11.155605,12.9690506,-1.8134456,-20.0445376,-0.440221,4.2999542 C01 [X(C17H20Cl1N3O1)] 0.7110484 1.4269575 0.1475521 @ -0.000011049 -0.000000133 0.000011831 -0.000071610 -0.000008241 0.000015594 0.000023006 0.000023655 -0.000092965 0.000045329 0.000207001 -0.000092874 0.000014453 0.000020236 -0.000051844 -0.000000925 -0.000063371 -0.000000035 0.000040127 0.000017034 0.000001069 -0.000021681 0.000018442 -0.000005506 0.000056356 -0.000074401 -0.000008482 -0.000053136 0.000008600 0.000001649 0.000023660 -0.000035446 0.000022036 -0.000010127 0.000052492 -0.000004293 0.000073559 0.000007833 0.000009457 0.000024392 0.000006113 -0.000002387 -0.000075391 0.000044916 0.000003278 0.000018826 -0.000275431 0.000175034 -0.000130876 -0.000046017 0.000114543 0.000062734 -0.000000760 -0.000052498 0.000071655 0.000042790 -0.000021884 -0.000024678 -0.000020818 -0.000004892 -0.000016739 -0.000005852 0.000002786 0.000001967 0.000010711 0.000009235 0.000003435 0.000011124 -0.000001402 0.000000209 0.000010317 -0.000001541 -0.000007491 -0.000005587 0.000002214 -0.000007362 -0.000004250 0.000005264 0.000010522 -0.000002857 -0.000002611 0.000007116 0.000004059 0.000004766 0.000009946 -0.000009352 -0.000004326 0.000007525 -0.000002658 0.000006163 0.000007928 -0.000015160 0.000003220 0.000000915 -0.000005249 -0.000011981 0.000002950 -0.000006580 -0.000005555 -0.000002670 0.000008361 -0.000016439 -0.000007384 -0.000001928 -0.000015070 -0.000014671 0.000011716 -0.000006806 0.000003518 0.000010821 0.000015580 -0.000001476 0.000006835 -0.000007683 -0.000006035 0.000002676 0.000008603 -0.000006315 -0.000000152 0.000000998 -0.000034109 0.000021111 -0.000017924 -0.000006402 0.000037401 0.000015677 297.6543999999998 AuxInfo=1/0/N:10,7,6,20,21,18,19,14,15,12,13,8,22,17,11,9,16,1,5,4,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:42ClONN2NCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2;s7;s3;s9;s9;s11s12;s11s13;s3s4s5;s4;s17;s17;s18;s19;s1s20s21;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;s3;s18;s19;s20;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000254258 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H20ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.6543999999998 0 1 AuxInfo=1/0/N:10,7,6,20,21,18,19,14,15,12,13,8,22,17,11,9,16,1,5,4,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:42ClONN2NCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2;s7;s3;s9;s9;s11s12;s11s13;s3s4s5;s4;s17;s17;s18;s19;s1s20s21;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;s3;s18;s19;s20;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18613.inp" -scrdir="/scratch/" chk=000254258-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 000254258 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000270 0.000048 0.064900 0.018481 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.656963e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1676.2778073278 268 620 268 84 84 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 0 297.6543999999998 AuxInfo=1/0/N:10,7,6,20,21,18,19,14,15,12,13,8,22,17,11,9,16,1,5,4,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:42ClONN2NCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2;s7;s3;s9;s9;s11s12;s11s13;s3s4s5;s4;s17;s17;s18;s19;s1s20s21;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;s3;s18;s19;s20;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.248816 0.000000 8.287564 5.668350 0.000000 6.073440 6.721485 2.374554 0.000000 6.842248 7.952303 2.334195 2.413037 0.000000 13.747199 2.419179 7.974695 8.698005 10.199719 0.000000 14.099306 3.816067 9.098174 9.507393 11.229814 1.546356 0.000000 12.257272 1.473890 6.567404 7.175880 8.744420 1.530205 2.551280 0.000000 11.064727 1.406341 4.267518 5.379116 6.546868 3.738935 5.001226 2.462526 0.000000 15.633121 4.987032 10.490407 11.015970 12.670858 2.568218 1.543945 3.929194 6.292758 0.000000 9.038035 4.247814 1.425102 3.012871 3.716921 6.550958 7.695806 5.155944 2.844490 9.072901 0.000000 11.367611 2.388629 3.730603 5.413891 6.053268 4.798800 6.197874 3.737202 1.417104 7.360970 2.459811 0.000000 9.756259 2.503664 3.784547 4.307079 5.868599 4.407203 5.363532 2.903389 1.415755 6.814684 2.452288 2.445933 0.000000 10.442819 3.688536 2.429527 4.412670 4.719610 6.105389 7.433726 4.904995 2.443694 8.673514 1.424043 1.403810 2.815378 0.000000 8.656197 3.776272 2.509612 2.947206 4.474975 5.813989 6.764684 4.315855 2.456539 8.225574 1.416502 2.829967 1.412824 2.446602 0.000000 6.930214 6.706458 1.395724 1.317636 1.404127 8.890328 9.873601 7.412484 5.305112 11.331634 2.552211 4.997174 4.517272 3.776620 3.109536 0.000000 4.662575 7.967567 3.683520 1.413593 2.899665 9.811928 10.492373 8.281809 6.666782 12.024599 4.405028 6.790657 5.493397 5.806064 4.211187 2.399328 0.000000 4.114750 8.610288 4.751271 2.440546 4.022153 10.287942 10.836224 8.771978 7.380583 12.374288 5.349264 7.641839 6.127049 6.752195 4.967481 3.541698 1.425325 0.000000 4.115335 8.783456 4.377381 2.500666 3.167342 10.624596 11.296818 9.108336 7.488943 12.820979 5.196545 7.559914 6.355654 6.538380 5.094799 3.087940 1.429995 2.449005 0.000000 2.801994 9.890927 6.061865 3.742324 5.029235 11.463119 11.906852 9.957917 8.693163 13.447470 6.705005 9.002545 7.396735 8.117113 6.283364 4.777851 2.470454 1.410350 2.830444 0.000000 2.801009 10.040496 5.774235 3.782596 4.377722 11.764046 12.324969 10.253403 8.784120 13.857043 6.583689 8.932493 7.585728 7.940065 6.383555 4.453019 2.473649 2.829843 1.411720 2.457622 0.000000 1.829369 10.529069 6.471400 4.244368 5.155296 12.140014 12.599557 10.629284 9.307311 14.141750 7.215323 9.561235 8.029522 8.619918 6.876893 5.124896 2.833215 2.429992 2.430593 1.408878 1.407999 0.000000 14.198807 2.634226 8.188373 9.081125 10.424224 1.106965 2.187196 2.160400 3.973548 2.809151 6.775536 4.858868 4.801636 6.199890 6.167267 9.168953 10.216269 10.818260 10.922069 11.999004 12.089821 12.578654 0.000000 14.297506 2.633157 8.187155 9.054181 10.463070 1.106963 2.187162 2.160202 3.971829 2.808477 6.772917 4.854948 4.800549 6.196591 6.164053 9.177313 10.232557 10.668745 11.135372 11.895003 12.314063 12.651936 1.778416 0.000000 13.762838 4.125082 9.094386 9.324191 11.171354 2.183231 1.109228 2.782483 5.167653 2.180198 7.723745 6.427981 5.349225 7.585792 6.705849 9.788359 10.262789 10.467101 11.158779 11.511002 12.141554 12.295790 3.100753 2.540991 0.000000 13.661574 4.126184 9.096290 9.351336 11.135914 2.183252 1.109220 2.783269 5.169590 2.180236 7.726816 6.431423 5.351074 7.589077 6.709705 9.781445 10.247643 10.620391 10.947261 11.619465 11.915452 12.221614 2.540561 3.100745 1.776359 0.000000 11.854406 2.122206 6.524804 6.902290 8.634627 2.188770 2.818744 1.110843 2.747641 4.253049 5.159768 4.067874 2.844988 5.091925 4.190469 7.264860 7.964298 8.289367 8.914308 9.462339 10.013213 10.249846 3.093997 2.523200 2.591565 3.150167 0.000000 11.733118 2.122313 6.525073 6.937151 8.585693 2.189062 2.819826 1.110854 2.748733 4.254454 5.161934 4.071136 2.845697 5.094533 4.194138 7.253022 7.942294 8.482927 8.641865 9.594035 9.731607 10.157473 2.523257 3.094040 3.150334 2.593614 1.802879 0.000000 16.152146 5.140070 10.700105 11.341348 12.930316 2.833525 2.197914 4.253511 6.480088 1.106102 9.281370 7.446789 7.117848 8.787190 8.519981 11.603456 12.410007 12.729548 13.287164 13.852225 14.364578 14.618953 3.171338 2.621988 2.545261 3.106824 4.469669 4.817837 0.000000 16.065633 5.139942 10.700997 11.363420 12.898926 2.832592 2.197853 4.253390 6.480763 1.106099 9.283182 7.448684 7.118693 8.789041 8.522494 11.597027 12.397189 12.856457 13.108873 13.942985 14.172879 14.556307 2.621687 3.168916 3.106777 2.545987 4.816483 4.471398 1.785679 0.000000 15.969787 5.934419 11.300290 11.651071 13.423146 3.532553 2.202131 4.747044 7.180387 1.105221 9.897338 8.322261 7.559114 9.597843 8.954520 12.061363 12.580740 12.852387 13.367497 13.855516 14.331839 14.553908 3.824724 3.824665 2.525941 2.525286 4.943662 4.944866 1.787115 1.787171 0.000000 12.434008 2.570117 4.609357 6.453262 6.892816 4.794207 6.296259 4.040444 2.168023 7.280399 3.457074 1.094109 3.431114 2.180662 3.923968 5.939896 7.839350 8.705607 8.579491 10.073449 9.964122 10.623561 4.707554 4.702809 6.630953 6.634611 4.506606 4.510183 7.270475 7.272525 8.308476 0.000000 9.675733 2.795131 4.664134 4.719355 6.574407 4.117776 4.790897 2.599165 2.190280 6.309002 3.432033 3.445965 1.093921 3.909108 2.159531 5.185500 5.729157 6.196331 6.593404 7.368338 7.703304 8.034554 4.645134 4.643908 4.671447 4.673686 2.352153 2.353901 6.701888 6.703154 6.935801 4.344818 0.000000 10.906715 4.551069 2.639620 4.921150 4.682232 6.960739 8.354808 5.865092 3.433823 9.520339 2.190321 2.162855 3.913600 1.098269 3.444754 4.030381 6.284966 7.291723 6.934200 8.643398 8.344402 9.088426 6.973621 6.971230 8.547388 8.549853 6.094975 6.096259 9.578471 9.579567 10.485090 2.503993 5.007364 0.000000 7.629842 4.682084 2.748126 2.222726 4.214394 6.511792 7.286319 4.983195 3.451047 8.797224 2.164131 3.921225 2.186637 3.430869 1.091511 2.819871 3.316536 3.981416 4.262683 5.256935 5.471966 5.873031 6.933826 6.925409 7.130100 7.139279 4.724766 4.736373 9.148267 9.155106 9.432156 5.015249 2.497646 4.340725 0.000000 8.946773 6.106621 1.021140 3.238423 2.426501 8.487315 9.707399 7.157215 4.749476 11.039572 2.071612 3.927322 4.522196 2.526780 3.375495 2.053637 4.449852 5.510354 5.048161 6.788596 6.420530 7.157799 8.641504 8.614827 9.745255 9.769546 7.168775 7.199891 11.186861 11.207278 11.903277 4.625273 5.484611 2.290324 3.741522 0.000000 4.981000 8.233661 4.754401 2.637326 4.393289 9.855931 10.389537 8.366175 7.051675 11.911140 5.201586 7.360453 5.819286 6.553551 4.751209 3.736199 2.171041 1.094362 3.436349 2.179087 3.924034 3.427354 10.470194 10.153583 9.940053 10.263974 7.777526 8.191457 12.194774 12.461507 12.385551 8.409960 5.859642 7.136385 3.813412 5.511124 0.000000 4.971513 8.557255 4.093051 2.753226 2.935024 10.470310 11.222342 8.981622 7.259264 12.717896 4.936534 7.222143 6.244043 6.174826 4.993687 2.964830 2.188968 3.444373 1.095797 3.925664 2.170589 3.422068 10.660022 11.008760 11.191307 10.849876 8.919862 8.478705 13.206062 12.916146 13.311834 8.190934 6.583643 6.495224 4.325245 4.688239 4.343464 0.000000 2.930622 10.497449 6.921483 4.618887 5.961712 11.955141 12.312270 10.477455 9.352637 13.840180 7.500730 9.729644 8.037180 8.900184 7.004035 5.684484 3.462011 2.180105 3.924495 1.094083 3.446458 2.177829 12.564934 12.354669 11.829631 12.049967 9.888786 10.153416 14.219273 14.404170 14.193449 10.800192 7.925423 9.454884 5.968992 7.643688 2.519479 5.019607 0.000000 2.928703 10.742225 6.473284 4.676769 4.974808 12.456621 13.013899 10.965341 9.499006 14.531354 7.307760 9.613408 8.339615 8.612873 7.160224 5.199128 3.466426 3.924073 2.181867 3.446509 1.094380 2.176835 12.713151 13.056457 12.890721 12.544402 10.801184 10.377073 15.086317 14.789836 15.000329 10.618166 8.465599 8.968152 6.298813 7.061360 5.018187 2.505454 4.346045 0.000000 6.013623 8.785817 3.261256 2.642109 1.017698 10.969967 11.925166 9.485395 7.382595 13.396478 4.590263 6.986058 6.585010 5.680709 5.173429 2.085289 2.607120 3.588715 2.697369 4.388208 3.697861 4.412997 11.235546 11.260804 11.815675 11.792575 9.314581 9.282520 13.681036 13.660455 14.103509 7.860179 7.188862 5.688569 4.732236 3.426797 4.108944 2.672294 5.312983 4.290252 0.000000 7.643597 8.148371 2.560490 3.308347 1.017285 10.468004 11.586253 9.065101 6.760802 12.982097 3.952291 6.083416 6.264060 4.704091 4.931059 2.127503 3.862178 5.030336 3.941982 5.997321 5.120119 6.015515 10.601892 10.710158 11.607625 11.508749 9.056478 8.925141 13.226215 13.138333 13.785112 6.810564 7.068119 4.453946 4.853930 2.291057 5.405990 3.487103 6.944108 5.570401 1.744793 0.000000 C17H20ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:10,7,6,20,21,18,19,14,15,12,13,8,22,17,11,9,16,1,5,4,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:42ClONN2NCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2;s7;s3;s9;s9;s11s12;s11s13;s3s4s5;s4;s17;s17;s18;s19;s1s20s21;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;s3;s18;s19;s20;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4346331 0.0709412 0.0623348 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= 15576 NPrTT= 78336 LenC2= 11647 LenP2D= 35850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.14D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 242 242 242 242 242 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1357.66745451768 -1357.73759560851 -0.070141090835 -1357.96936621849 -0.231770609976 -1356.86062999393 1.108736224562 -1357.92780804283 -1.067178048904 -1358.06998817141 -0.142180128578 -1358.07083346805 -0.000845296645 -1358.07125866146 -0.000425193406 -1358.07132323367 -0.000064572213 -1358.07132747439 -0.000004240716 -1358.07148905182 -0.000161577431 -1358.07148908980 -0.000000037982 -1358.07148918001 -0.000000090209 -1358.07148944973 -0.000000269717 -1358.07148946890 -0.000000019168 -1358.07148946994 -0.000000001045 -1358.07148947004 -0.000000000100 -1358.07148947002 0.000000000015 -1358.07148947 18 1.352233165793e+03 -6.535669525887e+03 2.149087063296e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420093. 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= 36046 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= 1.55D-14 1.00D-09 XBig12= 6.83D+02 1.49D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.69D+02 3.05D+00. 126 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 7.89D-01 1.46D-01. 126 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 7.20D-04 4.48D-03. 84 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.46D-07 4.35D-05. 10 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.33D-11 3.00D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 2.55D-15 7.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 601 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.884 -34.904 226.613 -6.595 -12.994 139.954 561.638 -82.822 424.550 -18.916 -40.364 258.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3345S 2018-02-14T12:30:29.000+01:00 -100.69258 -18.78202 -14.04161 -14.02603 -13.97854 -10.02089 -9.95539 -9.95495 -9.94826 -9.94809 -9.94377 -9.91523 -9.91337 -9.90945 -9.90921 -9.90505 -9.90212 -9.90111 -9.89780 -9.89501 -9.89436 -9.88444 -9.17161 -6.99728 -6.98364 -6.98343 -0.95757 -0.91973 -0.84357 -0.81526 -0.79308 -0.76681 -0.74356 -0.72446 -0.68222 -0.68154 -0.67798 -0.65954 -0.64560 -0.58927 -0.58127 -0.55896 -0.54859 -0.54499 -0.52318 -0.51822 -0.50585 -0.49904 -0.47361 -0.46491 -0.45066 -0.43511 -0.42505 -0.41803 -0.40967 -0.39695 -0.39453 -0.39023 -0.38186 -0.37811 -0.37241 -0.37046 -0.35936 -0.34723 -0.34304 -0.34006 -0.33238 -0.31999 -0.31841 -0.31380 -0.30119 -0.29553 -0.29381 -0.28962 -0.28237 -0.27283 -0.25959 -0.24343 -0.23891 -0.23164 -0.22472 -0.20815 -0.18366 -0.16755 -0.04508 -0.04222 -0.03522 -0.01690 -0.00577 0.01945 0.03178 0.05546 0.06721 0.08279 0.08678 0.09312 0.09959 0.10747 0.11051 0.11373 0.12727 0.13380 0.14153 0.14552 0.14898 0.15005 0.15370 0.15797 0.16287 0.16678 0.17073 0.17536 0.17592 0.17600 0.18462 0.19031 0.19573 0.21265 0.21698 0.22473 0.23482 0.23717 0.23816 0.24368 0.25031 0.26281 0.26921 0.27611 0.27966 0.28430 0.28847 0.29500 0.29757 0.30016 0.30567 0.30830 0.31445 0.31943 0.32517 0.32916 0.34106 0.34290 0.34891 0.35339 0.35771 0.35980 0.36133 0.37043 0.37239 0.37524 0.38168 0.38441 0.39320 0.39726 0.40141 0.40698 0.41141 0.41391 0.41748 0.42437 0.43627 0.43810 0.44413 0.44527 0.45076 0.45225 0.46523 0.47492 0.48010 0.48294 0.48826 0.51722 0.52005 0.52252 0.53259 0.55079 0.55923 0.57416 0.60133 0.60877 0.61712 0.62630 0.62827 0.64322 0.64971 0.66248 0.67074 0.68265 0.69850 0.70320 0.71587 0.74054 0.75370 0.77345 0.80324 0.81153 0.83162 0.83811 0.84188 0.85753 0.86722 0.88951 0.90778 0.91457 0.92295 0.93522 0.94323 0.95133 0.95882 0.96870 0.97923 0.98864 1.00300 1.01641 1.02146 1.02813 1.04913 1.06520 1.07028 1.07911 1.09415 1.10494 1.12006 1.12656 1.13255 1.15978 1.16792 1.18262 1.19484 1.21027 1.23389 1.24728 1.29650 1.30659 1.36526 1.39686 1.42548 1.45331 1.47708 1.50486 1.54338 1.81987 5.88499 5.91489 5.92013 8.80910 22.27481 22.31175 22.42609 22.49128 22.52072 22.55432 22.57231 22.57539 22.58138 22.62412 22.63298 22.63915 22.66751 22.68580 22.72130 22.76950 22.78855 31.44850 31.51399 31.59027 41.57601 217.70981 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 N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.075645 -0.267482 -0.466854 -0.162864 -0.673269 -0.382015 -0.342190 -0.289746 0.346191 -0.687009 0.435984 -0.368186 -0.346353 -0.435572 -0.331361 0.205234 0.241524 -0.363069 -0.359258 -0.194906 -0.198665 -0.121440 0.209370 0.209495 0.193748 0.193761 0.201040 0.200963 0.212157 0.212073 0.217560 0.248834 0.246508 0.214262 0.315604 0.293673 0.254547 0.256354 0.251591 0.249821 0.349574 0.306015 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 Cl O N N N C C C C C C C C C C C C C C C C C -0.075645 -0.267482 -0.173181 -0.162864 -0.017680 0.036850 0.045318 0.112257 0.346191 -0.045219 0.435984 -0.119352 -0.099845 -0.221310 -0.015757 0.205234 0.241524 -0.108522 -0.102904 0.056685 0.051156 -0.121440 0.00000 -7.05665336e-01 1.41725528e+00 -2.38810878e-01 3.72883924e+02 -3.49037577e+01 2.26612695e+02 -6.59473546e+00 -1.29944336e+01 1.39953825e+02 -9.6069 -6.1610 -1.8283 -0.0015 -0.0005 0.0003 19.7772 21.7199 27.2537 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 19.7011 21.5224 27.2347 38.0213 51.7717 59.8985 79.4166 84.9095 95.3300 115.9806 148.4539 163.7128 180.1343 194.3850 217.4761 222.8003 251.7526 269.0375 280.0096 320.2015 358.9892 368.0691 383.3763 399.9848 410.1516 414.3329 430.3012 469.5018 487.3974 506.4628 519.1924 538.4825 561.8503 584.9454 622.7727 632.2427 649.6605 687.2771 712.2390 717.9169 742.4716 760.3034 791.4946 808.4800 815.1682 816.3952 831.1777 837.6818 852.0016 903.0474 935.9593 938.3513 939.9321 955.4156 969.5322 974.3137 984.0026 990.6717 1001.4113 1041.6129 1049.1800 1068.0633 1081.9806 1098.1893 1117.1778 1125.0259 1145.2318 1172.0233 1176.2136 1212.2382 1214.0556 1233.7956 1269.0068 1274.7212 1279.6185 1282.2129 1286.1021 1306.3405 1332.2849 1342.8089 1347.8200 1376.6667 1389.9194 1392.1724 1400.2672 1423.1891 1468.6125 1469.6788 1473.3807 1475.5392 1482.0410 1489.9495 1502.7381 1527.8176 1563.0139 1590.9913 1597.2111 1619.9738 1631.0875 1651.7793 2940.9388 2967.2599 2976.0424 2994.3216 2996.8960 3011.0923 3058.5294 3074.6028 3076.2924 3108.3746 3136.0221 3151.8028 3157.2348 3164.5787 3165.8981 3173.2728 3182.4024 3540.3292 3546.1744 3681.2677 5.8836 4.2575 3.6972 3.0744 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