Gaussian 09 GINC-KIMIK2066 CBGUSER 000140348 EM64L-G09RevD.01 13-Jul-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 249.60829999999987 0 1 AuxInfo=1/0/N:11,9,7,5,6,8,18,16,10,15,17,13,14,12,1,4,3,2/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:38ClOO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s2s8;s9;s2s3;s12;s4s13;s13;s14;s1s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s16;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11720.inp" -scrdir="/scratch/" chk=000140348.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 000140348 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 35 16 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 (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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 15 15 16 16 17 18 17 10 12 12 14 37 38 6 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 29 30 31 32 33 13 14 15 16 17 34 18 35 18 36 1.7214 1.4209 1.362 1.2212 1.4128 1.0116 1.0105 1.5302 1.5314 1.0972 1.097 1.5281 1.0966 1.0966 1.5291 1.0971 1.0973 1.5221 1.0972 1.0972 1.5212 1.0961 1.096 1.0964 1.0965 1.0948 1.0945 1.0947 1.4848 1.381 1.382 1.3948 1.3948 1.0868 1.3948 1.0871 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 14 37 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 2 2 2 8 8 29 9 9 9 31 31 32 2 2 3 12 12 14 4 4 13 13 13 17 14 14 18 1 1 15 16 16 17 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 37 38 38 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 31 32 33 32 33 33 3 13 13 14 15 15 13 16 16 17 34 34 18 35 35 15 18 18 17 36 36 116.0772 119.6901 120.8573 119.4471 113.4227 109.0546 109.419 108.9513 109.019 106.7582 111.2193 109.5993 109.363 109.6125 109.7673 107.1912 113.4325 109.1586 108.82 109.4058 109.0792 106.7252 111.6641 110.2404 110.2984 109.2227 109.3965 105.8455 111.3667 109.8207 109.7632 109.0989 109.4386 107.2589 108.8568 109.4701 109.3962 109.9983 110.017 109.0879 110.9805 110.238 111.0296 108.0865 108.3227 108.0778 125.9518 110.7869 123.2613 120.3367 117.7079 121.9554 121.854 119.1078 119.0382 119.0064 121.8979 119.0877 119.9939 120.7675 119.2386 120.0582 119.9414 120.0004 120.0057 119.1926 120.8017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 37 37 38 38 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 2 2 3 3 12 12 15 15 12 12 14 14 4 4 13 13 13 13 34 34 14 14 35 35 1 1 15 15 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 12 12 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 29 30 3 13 13 16 13 16 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 2 29 30 2 29 30 2 29 30 31 32 33 31 32 33 31 32 33 14 15 14 15 4 16 4 16 17 34 17 34 18 35 18 35 1 18 1 18 17 36 17 36 16 36 16 36 -179.9996 59.7321 -59.7528 -0.0075 -179.9433 179.9408 -0.0023 0.7993 -179.1437 -179.0451 -57.6819 59.5558 -57.4392 63.924 -178.8383 58.9975 -179.6392 -62.4015 176.9595 -60.7689 55.3523 55.2958 177.5674 -66.3113 -60.8606 61.411 177.5322 -178.2926 -56.6885 59.8417 60.3518 -178.044 -61.5139 -57.13 64.4741 -178.9957 -177.056 -56.093 61.5922 60.8098 -178.2273 -60.5421 -55.5938 65.3691 -176.9457 179.3659 -60.6926 59.5035 57.1753 177.1168 -62.6872 -58.2499 61.6916 -178.1123 -60.1089 -179.8284 60.4314 178.5066 58.7871 -60.9531 61.4319 -58.2875 -178.0278 -150.082 29.9394 29.9802 -149.9985 0.0872 -179.9697 -179.9351 0.008 179.9703 1.0107 -0.008 -178.9675 179.9402 -0.0438 -0.0045 -179.9886 -179.9181 0.0045 -0.929 178.9937 0.0013 179.9871 179.9856 -0.0286 179.9215 -0.0642 -0.0013 -179.9869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 228 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 38 38 38 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= 11628 NPrTT= 57728 LenC2= 9099 LenP2D= 28379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.81D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00322 0.00354 0.00384 0.00386 0.00462 0.00484 0.00900 0.01519 0.01864 0.01929 0.02076 0.02140 0.02156 0.02161 0.02173 0.02197 0.02218 0.02261 0.03464 0.03467 0.03529 0.03546 0.03682 0.04591 0.04811 0.04815 0.04837 0.04868 0.04908 0.05373 0.05536 0.05572 0.05613 0.06400 0.08218 0.08360 0.08436 0.08439 0.08446 0.11162 0.12054 0.12215 0.12265 0.12281 0.12286 0.13524 0.15106 0.15824 0.15994 0.16000 0.16001 0.16005 0.16027 0.16052 0.20693 0.21631 0.21905 0.21931 0.21987 0.22044 0.22262 0.22921 0.24263 0.24492 0.24817 0.25020 0.25078 0.28546 0.28983 0.29345 0.29457 0.29512 0.30178 0.30322 0.30507 0.33934 0.33985 0.33989 0.34001 0.34007 0.34025 0.34038 0.34063 0.34069 0.34106 0.34121 0.34158 0.34257 0.34272 0.34317 0.35114 0.35136 0.35155 0.36870 0.40070 0.41845 0.43005 0.45033 0.45460 0.45642 0.45981 0.46383 0.46789 0.49251 0.51209 0.67901 0.89858 RFO step: Lambda=-1.58754611D-08. 1 2 0.00083673 0.00000055 0.00000021 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.45368 2.82159 2.63226 2.40453 2.60598 1.92093 1.94141 2.92023 2.91999 2.09754 2.09747 2.92334 2.09747 2.09768 2.92126 2.09811 2.09809 2.88774 2.09198 2.09200 2.91774 2.09622 2.09607 2.09018 2.08945 2.09091 2.08918 2.09102 2.78577 2.72964 2.69275 2.70695 2.63665 2.06383 2.64744 2.07130 2.67618 2.06773 2.02671 2.10269 2.05759 2.12291 1.97611 1.90738 1.90671 1.90719 1.90783 1.85468 1.96686 1.90601 1.90557 1.91244 1.91369 1.85594 1.97643 1.90924 1.90890 1.90576 1.90539 1.85413 1.94853 1.91797 1.91687 1.90546 1.90642 1.86671 1.97147 1.90509 1.90517 1.91174 1.91227 1.85440 1.86812 1.89134 1.89426 1.95976 1.96128 1.88700 1.93747 1.94653 1.93681 1.88119 1.87783 1.88121 2.11896 1.97841 2.18582 2.09398 2.09803 2.09118 2.12149 2.10035 2.06135 2.09502 2.07112 2.11704 2.11862 2.07850 2.08607 2.09096 2.07565 2.11657 2.08363 2.10128 2.09828 -3.08986 1.07609 -0.96917 0.00551 -3.13663 3.14081 -0.00060 -0.00405 3.13773 -3.12794 -0.99828 1.02429 -0.99775 1.13190 -3.12871 1.02471 -3.12881 -1.10624 -3.13611 -1.00619 1.01788 1.01678 -3.13649 -1.11241 -1.00621 1.12371 -3.13540 -3.11951 -1.00262 1.04632 1.03765 -3.12864 -1.07970 -0.99314 1.12375 -3.11050 -3.13842 -1.00720 1.01281 1.01290 -3.13906 -1.11905 -1.00727 1.12396 -3.13922 -3.11990 -1.04649 1.08541 1.03915 3.11256 -1.03872 -0.99650 1.07691 -3.07437 -1.04735 3.13772 1.04003 3.10835 1.01024 -1.08745 1.08062 -1.01749 -3.11518 -3.13397 0.00884 0.00705 -3.13332 0.00033 -3.14144 3.14070 -0.00106 3.14053 -0.00041 0.00016 -3.14079 -3.14064 0.00045 0.00112 -3.14097 -3.13995 0.00075 0.00097 -3.14151 -0.00026 3.14091 -3.14135 -0.00018 3.14001 -0.00117 -0.00070 3.14131 0.00001 -0.00003 0.00003 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00008 -0.00007 0.00001 0.00007 0.00015 -0.00002 0.00006 0.00008 0.00009 0.00000 0.00001 -0.00003 0.00002 -0.00010 -0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00004 -0.00001 -0.00001 3.45376 2.82150 2.63238 2.40443 2.60601 1.92092 1.94139 2.92022 2.92000 2.09754 2.09747 2.92331 2.09749 2.09768 2.92123 2.09812 2.09810 2.88777 2.09199 2.09200 2.91775 2.09623 2.09607 2.09018 2.08946 2.09091 2.08919 2.09102 2.78577 2.72959 2.69276 2.70690 2.63667 2.06382 2.64749 2.07129 2.67615 2.06772 2.02662 2.10267 2.05759 2.12293 1.97605 1.90740 1.90673 1.90717 1.90787 1.85468 1.96691 1.90600 1.90556 1.91243 1.91367 1.85594 1.97649 1.90925 1.90885 1.90576 1.90538 1.85412 1.94844 1.91802 1.91686 1.90542 1.90654 1.86670 1.97146 1.90511 1.90520 1.91172 1.91227 1.85439 1.86814 1.89130 1.89431 1.95976 1.96118 1.88706 1.93750 1.94653 1.93682 1.88117 1.87783 1.88119 2.11901 1.97830 2.18588 2.09398 2.09804 2.09116 2.12143 2.10035 2.06141 2.09499 2.07117 2.11703 2.11860 2.07851 2.08607 2.09093 2.07563 2.11662 2.08359 2.10128 2.09831 -3.08907 1.07689 -0.96846 0.00564 -3.13650 3.14067 -0.00083 -0.00379 3.13790 -3.12825 -0.99857 1.02400 -0.99811 1.13157 -3.12905 1.02439 -3.12912 -1.10655 -3.13598 -1.00602 1.01802 1.01694 -3.13629 -1.11225 -1.00607 1.12389 -3.13526 -3.12048 -1.00368 1.04526 1.03666 -3.12972 -1.08078 -0.99412 1.12268 -3.11156 -3.13836 -1.00717 1.01285 1.01292 -3.13907 -1.11905 -1.00723 1.12396 -3.13920 -3.12065 -1.04726 1.08464 1.03843 3.11181 -1.03947 -0.99724 1.07614 -3.07514 -1.04714 3.13795 1.04027 3.10857 1.01046 -1.08721 1.08086 -1.01724 -3.11492 -3.13398 0.00874 0.00703 -3.13343 0.00016 -3.14153 3.14063 -0.00106 3.14061 -0.00026 0.00014 -3.14073 -3.14056 0.00054 0.00112 -3.14096 -3.13998 0.00077 0.00087 -3.14157 -0.00026 3.14091 -3.14136 -0.00019 3.14004 -0.00113 -0.00071 3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000007 0.003609 0.000837 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.046710e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 15 15 16 16 17 18 17 10 12 12 14 37 38 6 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 29 30 31 32 33 13 14 15 16 17 34 18 35 18 36 1.8276 1.4931 1.3929 1.2724 1.379 1.0165 1.0273 1.5453 1.5452 1.11 1.1099 1.547 1.1099 1.11 1.5459 1.1103 1.1103 1.5281 1.107 1.107 1.544 1.1093 1.1092 1.1061 1.1057 1.1065 1.1055 1.1065 1.4742 1.4445 1.4249 1.4325 1.3953 1.0921 1.401 1.0961 1.4162 1.0942 -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 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 10 14 14 37 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 2 2 2 8 8 29 9 9 9 31 31 32 2 2 3 12 12 14 4 4 13 13 13 17 14 14 18 1 1 15 16 16 17 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 37 38 38 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 31 32 33 32 33 33 3 13 13 14 15 15 13 16 16 17 34 34 18 35 35 15 18 18 17 36 36 116.1219 120.475 117.8911 121.6336 113.223 109.2848 109.2465 109.2738 109.3109 106.2654 112.6929 109.2062 109.1814 109.5746 109.6466 106.3374 113.2411 109.3915 109.3718 109.1919 109.1707 106.2337 111.6427 109.8914 109.8284 109.1751 109.23 106.9548 112.9571 109.1536 109.1584 109.5349 109.5648 106.2495 107.0356 108.3656 108.5328 112.2859 112.3732 108.1171 111.0091 111.5282 110.9709 107.784 107.5916 107.7855 121.4076 113.3543 125.2381 119.976 120.2083 119.8157 121.5521 120.3411 118.1067 120.036 118.6663 121.2977 121.3878 119.089 119.5232 119.8033 118.9262 121.2704 119.3833 120.3943 120.2224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 37 37 38 38 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 2 2 3 3 12 12 15 15 12 12 14 14 4 4 13 13 13 13 34 34 14 14 35 35 1 1 15 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 12 12 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 29 30 3 13 13 16 13 16 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 2 29 30 2 29 30 2 29 30 31 32 33 31 32 33 31 32 33 14 15 14 15 4 16 4 16 17 34 17 34 18 35 18 35 1 18 1 18 17 36 17 36 16 36 16 -177.036 61.6557 -55.5292 0.316 -179.7155 179.9553 -0.0345 -0.2318 179.7784 -179.2178 -57.1973 58.6877 -57.1671 64.8533 -179.2617 58.7117 -179.2679 -63.3829 -179.6861 -57.6507 58.3202 58.2571 -179.7075 -63.7366 -57.6515 64.3839 -179.6453 -178.7348 -57.4457 59.9499 59.453 -179.2579 -61.8623 -56.903 64.3861 -178.2183 -179.8182 -57.708 58.03 58.035 -179.8548 -64.1168 -57.7121 64.398 -179.8639 -178.7572 -59.9594 62.1896 59.5389 178.3368 -59.5143 -57.0954 61.7025 -176.1486 -60.0087 179.7783 59.5896 178.0953 57.8824 -62.3064 61.9149 -58.2981 -178.4868 -179.5631 0.5067 0.4039 -179.5262 0.0186 -179.9914 179.949 -0.061 179.9391 -0.0235 0.0089 -179.9538 -179.9455 0.0259 0.0644 -179.9642 -179.906 0.0428 0.0557 -179.9955 -0.0149 179.9611 -179.9862 -0.0102 179.9091 -0.067 -0.0401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.60829999999987 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 0.74380 1.22406 0.97422 1.00996 1.08557 0.92274 1.80341 1.78352 1.80228 0.22700 0.22827 0.22763 0.93499 0.68566 0.91467 0.95520 0.53680 0.96193 1.13229 0.85934 0.94687 0.87923 0.99811 1.21018 1.25634 0.12811 0.38113 0.44210 1.13243 0.85925 0.96776 0.85371 1.31486 1.06923 1.03008 0.44287 0.21597 0.36810 1.15903 0.83139 0.81116 0.76442 1.01078 0.94762 1.19453 0.24707 0.20551 0.52942 1.17426 0.81420 0.72537 0.60393 0.86849 0.88665 0.91887 0.04413 0.14437 0.19941 1.17425 0.81423 0.72457 0.60430 0.86373 0.89295 0.92179 0.05207 0.14323 0.19158 1.17427 0.81421 0.72622 0.59739 0.86708 0.88714 0.91813 0.04242 0.14185 0.19105 1.17423 0.81418 0.72522 0.60605 0.86593 0.88879 0.93205 0.06050 0.13218 0.20535 1.17426 0.81426 0.72630 0.58883 0.86413 0.89038 0.92078 0.04295 0.14818 0.20007 1.17431 0.81415 0.74691 0.59503 0.73811 0.91216 0.97542 -0.00584 0.11764 0.21461 1.17422 0.81433 0.72681 0.66924 0.88567 0.91536 0.92141 0.15259 0.21263 0.22749 1.17449 0.81384 0.80219 0.20192 0.87901 0.86115 0.75936 0.07966 0.09997 0.15439 1.17415 0.81382 0.74853 0.41433 0.89788 0.92718 0.86115 -0.06446 -0.11107 0.20335 1.17437 0.81389 0.76715 0.31497 0.94899 0.84047 0.80071 -0.11437 -0.02620 0.14232 1.17432 0.81392 0.75120 0.54169 0.93449 0.92426 0.78182 0.10904 0.03177 0.21772 1.17427 0.81411 0.74725 0.51563 0.91582 0.92022 0.82208 0.11835 0.11750 0.25585 1.17429 0.81401 0.74472 0.61147 0.95574 0.79273 0.87377 0.04892 -0.05313 0.24114 1.17437 0.81405 0.75583 0.49737 0.92278 0.92757 0.77511 0.09627 0.02818 0.19943 0.51880 0.28534 0.51894 0.28130 0.51856 0.28125 0.51856 0.28337 0.51896 0.28576 0.51874 0.29122 0.51644 0.26580 0.51676 0.26822 0.51936 0.27984 0.51940 0.27854 0.51812 0.25615 0.51827 0.26248 0.51556 0.27241 0.51609 0.26509 0.51557 0.27235 0.51245 0.20823 0.51792 0.24986 0.51622 0.23206 0.49920 0.20082 0.48572 0.16155 0.8381 -1.7520 1.2703 2.3207 -99.2802 -119.2153 -116.7515 10.0107 -6.7091 -5.2437 12.4688 -7.4663 -5.0025 10.0107 -6.7091 -5.2437 -131.1430 -95.3264 -0.1713 -7.6657 -69.2188 38.9028 9.0230 -22.9927 17.8009 10.4133 -12554.7379 -1869.2450 -243.7164 482.4143 -197.0523 364.4641 -22.9661 -10.8131 30.6244 -2422.1202 -2231.0134 -359.9919 -42.7801 -56.2501 74.2251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.60829999999987 AuxInfo=1/0/N:11,9,7,5,6,8,18,16,10,15,17,13,14,12,1,4,3,2/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:38ClOO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s2s8;s9;s2s3;s12;s4s13;s13;s14;s1s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s16;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.278781 0.000000 6.496974 2.325209 0.000000 6.048255 4.286643 2.682029 0.000000 9.027712 5.003028 6.637617 9.141487 0.000000 8.456867 3.826492 5.189310 7.768338 1.545321 0.000000 10.569513 6.360645 7.741362 10.344295 1.545194 2.580452 0.000000 6.920833 2.429297 4.221209 6.610201 2.574030 1.546965 3.959355 0.000000 11.330364 7.583972 9.150225 11.700270 2.581171 3.963735 1.545862 5.155173 0.000000 6.703840 1.493119 2.725343 5.232627 3.927551 2.544015 5.124452 1.528127 6.471593 0.000000 12.852574 8.917524 10.302509 12.917277 3.959772 5.156404 2.575956 6.498425 1.544003 7.700392 0.000000 5.305067 1.392932 1.272423 2.904407 6.281699 4.981782 7.558283 3.724513 8.856644 2.449709 10.132475 0.000000 4.129272 2.396130 2.440649 2.464320 7.382343 6.216893 8.756467 4.814760 9.959854 3.768194 11.310762 1.474167 0.000000 4.669422 3.735357 2.937700 1.379027 8.735588 7.493540 10.061569 6.161994 11.316659 4.974329 12.630544 2.527346 1.444464 0.000000 2.796728 2.743731 3.703141 3.752118 7.333599 6.403343 8.810170 4.881543 9.852611 4.236350 11.290999 2.513453 1.424942 2.482687 0.000000 4.108492 4.861803 4.364860 2.439134 9.828869 8.684193 11.220073 7.270458 12.399941 6.220272 13.768832 3.822317 2.467388 1.432455 2.827945 0.000000 1.827606 4.138888 4.878923 4.220826 8.605119 7.753285 10.107157 6.217624 11.080070 5.631273 12.547856 3.790536 2.442851 2.841895 1.395256 2.432110 0.000000 2.801685 5.031429 5.160732 3.723678 9.780449 8.804620 11.248330 7.303226 12.302032 6.500220 13.739133 4.317854 2.843701 2.470839 2.450225 1.400965 1.416174 0.000000 8.713914 5.107601 6.924154 9.324352 1.109970 2.180143 2.179890 2.794057 2.812073 4.220618 4.249338 6.438463 7.421949 8.812254 7.228809 9.824990 8.437563 9.669969 0.000000 8.798574 5.120923 6.881328 9.284994 1.109934 2.179620 2.180344 2.805644 2.807898 4.214689 4.248721 6.425823 7.426409 8.799093 7.269253 9.825318 8.485196 9.696742 1.775984 0.000000 8.910238 4.136667 5.223054 7.835356 2.179099 1.109935 2.802049 2.185312 4.248056 2.786348 5.266871 5.162909 6.457562 7.664976 6.757889 8.901154 8.119219 9.106057 2.539272 3.094338 0.000000 8.973248 4.138796 5.158506 7.778424 2.178857 1.110043 2.813388 2.186322 4.252143 2.767292 5.277848 5.135017 6.448151 7.636672 6.783813 8.886719 8.150636 9.117524 3.094587 2.528356 1.776880 0.000000 10.996340 6.557457 7.721702 10.354302 2.181641 2.808610 1.110273 4.254046 2.179639 5.240639 2.803189 7.663353 8.926962 10.172805 9.097201 11.382899 10.422649 11.501755 3.096540 2.539266 3.120002 2.584603 0.000000 10.928249 6.550332 7.765565 10.394640 2.181375 2.813537 1.110259 4.248995 2.179353 5.250036 2.800309 7.678171 8.926488 10.188032 9.066616 11.385716 10.385078 11.481110 2.534034 3.096652 2.577672 3.146618 1.776118 0.000000 6.598813 2.653849 4.595971 6.804604 2.805064 2.187226 4.254533 1.107029 5.276260 2.161474 6.685066 3.957553 4.872465 6.244573 4.768761 7.255950 6.034163 7.177174 3.111542 2.580243 3.102206 2.551682 4.461111 4.789124 0.000000 6.520818 2.634212 4.639908 6.844931 2.823781 2.186421 4.258522 1.107037 5.292393 2.162188 6.691214 3.971722 4.869204 6.260238 4.726563 7.258989 5.989199 7.154893 2.588257 3.161026 2.532784 3.102256 4.797017 4.441751 1.779272 0.000000 11.077783 7.650954 9.359012 11.842239 2.805776 4.249740 2.178399 5.265696 1.109273 6.651780 2.181705 8.966593 9.986834 11.373851 9.771692 12.394396 10.947027 12.211323 2.579774 3.125268 4.443715 4.784562 3.093501 2.533971 5.441116 5.167937 0.000000 11.148906 7.659805 9.324674 11.809218 2.808341 4.248206 2.178402 5.272420 1.109193 6.646561 2.182031 8.956443 9.990176 11.362991 9.803442 12.394861 10.986233 12.234132 3.136512 2.578067 4.779532 4.436641 2.532407 3.093267 5.158183 5.479004 1.774649 0.000000 7.234458 2.119793 2.708759 5.256642 4.273026 2.825346 5.299328 2.200124 6.711207 1.106078 7.837619 2.728743 4.090118 5.159792 4.707856 6.455123 6.078559 6.847323 4.474669 4.800773 2.612265 3.133601 5.467993 5.189909 3.101895 2.544021 6.840892 7.055761 0.000000 7.273738 2.121661 2.623362 5.186712 4.273065 2.844163 5.315470 2.200911 6.713977 1.105691 7.851978 2.687010 4.068077 5.117258 4.720958 6.425535 6.092600 6.841385 4.805338 4.445482 3.192616 2.613133 5.197537 5.513925 2.530241 3.102171 7.062824 6.820749 1.790687 0.000000 13.238244 9.099893 10.332179 12.969023 4.285270 5.316638 2.844865 6.721949 2.198447 7.821076 1.106461 10.253550 11.484133 12.761253 11.554249 13.942443 12.839959 13.985585 4.816115 4.475344 5.486325 5.203811 2.619299 3.164953 6.855410 7.083462 3.108342 2.547294 7.996724 7.816464 0.000000 13.444616 9.780997 11.276086 13.860784 4.779249 6.096370 3.539425 7.351755 2.204305 8.630917 1.105548 11.038279 12.161270 13.511275 12.049868 14.603722 13.263297 14.498737 4.937691 4.936694 6.257655 6.266231 3.820247 3.816206 7.460120 7.471403 2.528358 2.531398 8.809268 8.817151 1.787100 0.000000 13.175984 9.088532 10.358536 12.994662 4.280594 5.313618 2.841031 6.713008 2.198005 7.821172 1.106518 10.258222 11.477366 12.766875 11.523998 13.938251 12.803340 13.962291 4.469150 4.811412 5.189572 5.500593 3.163704 2.611912 7.069071 6.841038 2.548903 3.108333 7.801777 8.025229 1.785691 1.787162 0.000000 2.944220 2.352644 3.981065 4.630661 6.436951 5.647561 7.946139 4.102183 8.908203 3.759624 10.375555 2.709025 2.171697 3.464678 1.092129 3.920031 2.173170 3.445696 6.274088 6.338131 6.072597 6.120469 8.296323 8.248447 3.926094 3.852693 8.787705 8.836176 4.337959 4.374421 10.682460 11.093446 10.639319 0.000000 4.964410 5.849805 5.048044 2.672066 10.843031 9.650179 12.205955 8.274305 13.420438 7.147888 14.766413 4.708141 3.461517 2.186317 3.924006 1.096084 3.425555 2.162750 10.864873 10.854921 9.829597 9.804614 12.333350 12.345589 8.281536 8.294514 13.435821 13.427537 7.321046 7.281611 14.913190 15.621960 14.916746 5.016106 0.000000 2.925009 6.093155 6.238599 4.607341 10.756437 9.834547 12.243678 8.317753 13.250344 7.571328 14.708291 5.411990 3.937858 3.462338 3.437108 2.170516 2.182383 1.094198 10.605974 10.638759 10.150366 10.167098 12.519761 12.493456 8.150651 8.124046 13.125257 13.153822 7.923223 7.920666 14.976222 15.437991 14.947957 4.345911 2.494715 0.000000 6.610202 5.302716 3.618068 1.016510 10.146107 8.758283 11.329659 7.622194 12.699201 6.230051 13.899511 3.920817 3.385875 2.087315 4.567555 2.642822 4.809266 4.037367 10.335788 10.290272 8.801043 8.737998 11.316208 11.362836 7.810892 7.856154 12.849919 12.811029 6.215332 6.141598 13.932566 14.852728 13.963838 5.517926 2.438589 4.748045 0.000000 6.603839 3.880403 1.884080 1.027348 8.505964 7.071307 9.625084 6.042055 11.029983 4.582242 12.185002 2.505764 2.635326 2.069454 4.049426 3.357209 4.795994 4.536526 8.757373 8.707184 7.085635 7.015485 9.585433 9.636713 6.322162 6.372292 11.223893 11.181997 4.527296 4.443909 12.198225 13.159398 12.232003 4.752171 3.693161 5.494486 1.784429 0.000000 0.6402443 0.1009336 0.0875359 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= 212 213 214 214 214 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 57728 LenC2= 8991 LenP2D= 27971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.16D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 211 211 211 211 211 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1209.25188659209 -1209.30919896770 -0.057312375602 -1209.55024289230 -0.241043924602 -1208.29801572058 1.252227171721 -1209.53637026915 -1.238354548576 -1209.68221223841 -0.145841969258 -1209.68327831667 -0.001066078255 -1209.68364297526 -0.000364658598 -1209.68371538589 -0.000072410622 -1209.68371833028 -0.000002944395 -1209.68375398837 -0.000035658090 -1209.68375396058 0.000000027795 -1209.68375413529 -0.000000174718 -1209.68375434024 -0.000000204948 -1209.68375437006 -0.000000029814 -1209.68375437234 -0.000000002281 -1209.68375437248 -0.000000000141 -1209.68375437246 0.000000000017 -1209.68375437 18 1.205870783226e+03 -5.501528930568e+03 1.755350235070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.29740184e-01 -6.89281346e-01 4.99787506e-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 17 8 8 7 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 -0.000162773 0.047897767 -0.006999445 -0.007778402 0.019823105 0.005147923 0.015131040 -0.058387130 -0.013591063 -0.003664314 0.019621554 0.002445388 0.003163318 -0.002520585 -0.001209474 -0.000374945 0.004967172 0.002215421 -0.004698681 0.003189612 0.000252001 -0.005439670 0.000118840 0.000755911 -0.001737269 -0.003814269 -0.001136206 0.031932872 -0.006626816 -0.003832127 0.005336755 0.002826731 0.001390715 -0.034607754 0.044975363 0.012633216 0.043637888 -0.004784537 -0.008308167 -0.019870843 -0.057584847 0.009666900 -0.005569051 0.026804139 -0.001854746 -0.015814015 0.010637668 0.003220522 0.004889075 -0.027925917 0.001822929 -0.012876083 -0.002233617 0.004274974 -0.001137653 0.006990577 -0.003858826 -0.001711545 0.003050579 0.007316009 0.001611963 -0.003257956 -0.007386308 0.000874564 -0.007318104 0.003872390 0.001771404 -0.006864280 0.004135859 0.001583993 -0.003299916 -0.007436415 -0.000462065 0.001062369 0.006796631 -0.000249154 0.004793580 -0.005001413 -0.002595157 0.006914510 -0.003508981 -0.001615716 0.003501709 0.007211002 0.000746549 -0.005562753 -0.005892256 0.000490444 -0.007626808 0.001693862 0.002118205 -0.006130619 0.003393079 0.007338689 0.003233077 0.000828522 0.001365784 -0.002603879 -0.006658398 0.005006595 -0.001267496 0.000442388 -0.004124345 -0.003242920 0.001686227 -0.003732554 0.004210203 0.000379113 -0.003226194 -0.000683435 0.001567452 0.004449047 -0.002882673 -0.006474608 0.058387130 0.013476391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1209.71136388315 -1209.71138211765 -0.000018234506 -1209.71138211262 0.000000005032 -1209.71138214158 -0.000000028962 -1209.71138216514 -0.000000023553 -1209.71138216560 -0.000000000464 -1209.71138216562 -0.000000000016 -1209.71138216563 -0.000000000013 -1209.71138217 8 1.204590106958e+03 -5.449560151583e+03 1.730230203923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695978 -18.804257 -18.761052 -14.012713 -10.030175 -9.971568 -9.958531 -9.953557 -9.929206 -9.927065 -9.921188 -9.918536 -9.899310 -9.897359 -9.891033 -9.888885 -9.887995 -9.879723 -9.174979 -7.000763 -6.986883 -6.986791 -1.006237 -0.927498 -0.854007 -0.800871 -0.751895 -0.736469 -0.715345 -0.701758 -0.667134 -0.658336 -0.619890 -0.590774 -0.566568 -0.546620 -0.524536 -0.515699 -0.510819 -0.490647 -0.471884 -0.458730 -0.443927 -0.425249 -0.420398 -0.411698 -0.398422 -0.396088 -0.388370 -0.380976 -0.374909 -0.371257 -0.351890 -0.349204 -0.338543 -0.336000 -0.333766 -0.328266 -0.313002 -0.306775 -0.303235 -0.296425 -0.284386 -0.282942 -0.275112 -0.271340 -0.263861 -0.259972 -0.253103 -0.240945 -0.232562 -0.183891 -0.085747 -0.032616 -0.010142 0.001207 0.049270 0.067787 0.080670 0.084437 0.090613 0.106079 0.107402 0.111376 0.117232 0.133416 0.137741 0.143645 0.148240 0.148936 0.151907 0.158168 0.165615 0.166204 0.177132 0.178716 0.185153 0.189980 0.192413 0.192752 0.200590 0.208106 0.213230 0.218733 0.222222 0.238741 0.242621 0.248015 0.248542 0.250421 0.256266 0.269032 0.277227 0.278759 0.284069 0.289142 0.299657 0.306454 0.307949 0.313988 0.326575 0.331226 0.332268 0.340604 0.352584 0.358248 0.359476 0.361617 0.367821 0.373890 0.384046 0.384269 0.397011 0.405136 0.406072 0.414298 0.416632 0.433456 0.440804 0.442229 0.470695 0.481008 0.484622 0.489385 0.492357 0.498599 0.506977 0.508576 0.530947 0.540137 0.543060 0.574613 0.585403 0.611485 0.616712 0.643990 0.665805 0.687380 0.688906 0.713930 0.728065 0.729648 0.781288 0.800754 0.815993 0.830985 0.844042 0.849992 0.877141 0.880446 0.923167 0.928933 0.937154 0.952142 0.963952 0.979396 0.984363 0.998306 1.003530 1.014767 1.028913 1.040144 1.058664 1.083249 1.086158 1.093251 1.103822 1.119086 1.136150 1.150168 1.154893 1.155504 1.168169 1.181798 1.192281 1.201694 1.218677 1.266709 1.274912 1.324133 1.388034 1.401258 1.456022 1.513631 1.679429 1.770789 5.882464 5.913953 5.917161 8.821721 22.258204 22.478338 22.483250 22.539877 22.556080 22.583834 22.591294 22.624545 22.655103 22.672945 22.673452 22.681278 22.686824 22.770344 31.495261 41.518891 41.557548 217.724780 137.016908 29.115544 29.117314 22.045887 15.956485 15.956725 15.956174 15.958833 15.953236 15.955138 15.953621 15.954836 15.957104 15.958264 15.958158 15.958976 15.958244 15.957720 21.398127 20.479112 20.497696 20.497438 2.468588 2.772644 1.867538 1.988985 2.255490 1.431969 1.529111 1.513264 1.545631 2.004143 1.562192 1.542094 1.506233 1.619039 1.253175 1.565339 1.415073 1.322772 1.545961 1.726822 0.981448 1.798207 0.955801 1.629659 1.346152 1.091417 1.810371 1.256435 1.041208 1.264864 1.175589 1.786649 1.487113 1.263508 1.207482 1.483891 1.469825 1.644512 1.174411 1.599924 1.065889 1.187816 1.019796 1.509150 2.393327 2.104284 2.078034 1.309407 2.469403 1.691877 1.806017 1.647678 2.670046 1.932414 2.171677 1.342164 1.020357 1.100908 0.999340 1.248167 1.925619 1.079523 1.258245 1.506997 1.247858 1.340219 1.171090 1.129522 1.252674 1.409752 1.299212 1.313334 1.556290 0.839137 1.604997 1.228941 1.283345 1.162221 1.335775 1.833673 1.393119 1.613157 1.476480 1.498375 1.262727 1.328807 1.476254 1.611650 1.405916 1.620421 1.230811 1.237276 1.276881 1.614126 1.093362 1.110888 1.318445 1.787607 1.288270 1.475724 1.425576 1.849406 1.587389 1.592410 1.668722 2.127712 2.089903 1.841699 1.901106 1.603424 2.006269 1.492899 2.304253 2.434781 2.351900 1.438431 2.356177 2.300888 2.570142 1.639636 2.560200 2.765601 1.605373 2.326348 2.291058 2.257689 1.279923 2.477005 2.216390 1.649772 1.926077 1.921089 3.209997 3.164400 2.382333 3.100162 2.417062 2.740665 2.463981 2.504213 2.910142 2.669718 2.747965 2.765190 2.741391 2.746098 2.691897 3.029187 2.987369 2.855254 3.049683 3.089163 2.964775 3.083883 2.396726 3.043364 3.097350 2.937760 3.163988 2.944988 2.501049 2.668329 2.902023 2.667608 2.711328 3.046314 2.838482 2.555509 2.648979 2.544983 2.752585 2.741855 3.010095 2.725910 2.843987 2.833764 2.815940 2.897054 3.057615 2.956066 3.379218 2.874333 5.069632 5.334616 16.519468 16.516447 16.579781 34.864889 57.410285 57.413017 57.407426 57.410350 57.405353 57.406158 57.405446 57.401043 57.386061 57.382406 57.393997 57.373145 57.392544 57.381974 80.071494 105.848921 105.840155 561.929579 1.204590106958D+03 PT3378.500S 2017-07-13T16:34:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N 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 -0.021726 -0.233694 -0.254247 -0.700925 -0.379685 -0.382718 -0.359761 -0.404485 -0.370155 -0.282499 -0.699755 0.174038 0.135137 0.337703 -0.280235 -0.401093 -0.203656 -0.190973 0.195864 0.199768 0.200186 0.198062 0.195272 0.190040 0.217767 0.215018 0.200802 0.202055 0.225737 0.219251 0.212026 0.218828 0.212080 0.279323 0.232217 0.251718 0.299985 0.352732 0.00000 -9.97157 -9.95853 -9.95356 -9.92921 -9.92706 -9.92119 -9.91854 -9.89931 -9.89736 -9.89103 -9.88889 -9.88800 -9.87972 -9.17498 -7.00076 -6.98688 -6.98679 -1.00624 -0.92750 -0.85401 -0.80087 -0.75189 -0.73647 -0.71535 -0.70176 -0.66713 -0.65834 -0.61989 -0.59077 -0.56657 -0.54662 -0.52454 -0.51570 -0.51082 -0.49065 -0.47188 -0.45873 -0.44393 -0.42525 -0.42040 -0.41170 -0.39842 -0.39609 -0.38837 -0.38098 -0.37491 -0.37126 -0.35189 -0.34920 -0.33854 -0.33600 -0.33377 -0.32827 -0.31300 -0.30677 -0.30323 -0.29643 -0.28439 -0.28294 -0.27511 -0.27134 -0.26386 -0.25997 -0.25310 -0.24094 -0.23256 -0.18389 -0.08575 -0.03262 -0.01014 0.00121 0.04927 0.06779 0.08067 0.08444 0.09061 0.10608 0.10740 0.11138 0.11723 0.13342 0.13774 0.14365 0.14824 0.14894 0.15191 0.15817 0.16562 0.16620 0.17713 0.17872 0.18515 0.18998 0.19241 0.19275 0.20059 0.20811 0.21323 0.21873 0.22222 0.23874 0.24262 0.24802 0.24854 0.25042 0.25627 0.26903 0.27723 0.27876 0.28407 0.28914 0.29966 0.30645 0.30795 0.31399 0.32658 0.33123 0.33227 0.34060 0.35258 0.35825 0.35948 0.36162 0.36782 0.37389 0.38405 0.38427 0.39701 0.40514 0.40607 0.41430 0.41663 0.43346 0.44080 0.44223 0.47069 0.48101 0.48462 0.48939 0.49236 0.49860 0.50698 0.50858 0.53095 0.54014 0.54306 0.57461 0.58540 0.61149 0.61671 0.64399 0.66581 0.68738 0.68891 0.71393 0.72806 0.72965 0.78129 0.80075 0.81599 0.83099 0.84404 0.84999 0.87714 0.88045 0.92317 0.92893 0.93715 0.95214 0.96395 0.97940 0.98436 0.99831 1.00353 1.01477 1.02891 1.04014 1.05866 1.08325 1.08616 1.09325 1.10382 1.11909 1.13615 1.15017 1.15489 1.15550 1.16817 1.18180 1.19228 1.20169 1.21868 1.26671 1.27491 1.32413 1.38803 1.40126 1.45602 1.51363 1.67943 1.77079 5.88246 5.91395 5.91716 8.82172 22.25820 22.47834 22.48325 22.53988 22.55608 22.58383 22.59129 22.62455 22.65510 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 0.74383 1.22403 0.97454 1.01040 1.08645 0.92897 1.80319 1.78171 1.80271 0.22732 0.22899 0.22797 0.92840 0.65503 0.91581 0.97312 0.57210 0.98870 1.13238 0.85929 0.94818 0.90386 0.97240 1.18532 1.26267 0.16936 0.38996 0.46251 1.13249 0.85922 0.96653 0.87556 1.30214 1.03614 1.04708 0.46511 0.22100 0.41349 1.15906 0.83133 0.81604 0.76837 1.01406 0.95620 1.18080 0.24148 0.18270 0.53144 1.17431 0.81422 0.72398 0.61948 0.85940 0.87642 0.91633 0.04643 0.13868 0.20014 1.17430 0.81424 0.72284 0.62165 0.85324 0.88240 0.91796 0.05366 0.14098 0.19112 1.17432 0.81424 0.72480 0.61248 0.85804 0.87798 0.91383 0.04371 0.13632 0.19598 1.17427 0.81421 0.72435 0.61854 0.85752 0.87989 0.93245 0.06079 0.12230 0.21005 1.17431 0.81428 0.72451 0.60728 0.85323 0.87956 0.91637 0.04360 0.14605 0.19657 1.17444 0.81411 0.74844 0.62048 0.70675 0.89136 0.97519 0.01209 0.10479 0.22531 1.17426 0.81436 0.72493 0.68450 0.87584 0.90733 0.91583 0.15411 0.21261 0.23155 1.17459 0.81387 0.80093 0.22592 0.86368 0.84810 0.74326 0.05013 0.07951 0.16896 1.17423 0.81393 0.74198 0.47758 0.87530 0.90548 0.86048 -0.08694 -0.10664 0.26142 1.17443 0.81395 0.76763 0.34566 0.94302 0.84718 0.76338 -0.13537 -0.03289 0.17647 1.17437 0.81395 0.75208 0.56447 0.95339 0.91316 0.74940 0.09772 0.05488 0.21139 1.17432 0.81415 0.74681 0.52803 0.91104 0.91271 0.81002 0.10891 0.11225 0.26881 1.17443 0.81403 0.74033 0.65449 0.94761 0.74297 0.86247 -0.02969 -0.04559 0.26164 1.17442 0.81408 0.75790 0.51656 0.92964 0.92447 0.75077 0.07975 0.02255 0.22452 0.51338 0.29432 0.51340 0.29395 0.51328 0.29265 0.51321 0.29348 0.51338 0.29829 0.51339 0.29828 0.51206 0.27439 0.51196 0.27404 0.51407 0.29026 0.51410 0.29004 0.51320 0.26037 0.51268 0.25883 0.51091 0.27912 0.51131 0.27221 0.51089 0.27923 0.50762 0.20094 0.51378 0.26022 0.51168 0.23519 0.49569 0.20079 0.46779 0.15586 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 Cl O O N 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 -0.073267 -0.285945 -0.318764 -0.681478 -0.369389 -0.372384 -0.351696 -0.394363 -0.355765 -0.272973 -0.695313 0.231061 0.083186 0.336517 -0.284819 -0.387049 -0.122682 -0.194647 0.192300 0.192646 0.194071 0.193312 0.188331 0.188329 0.213553 0.214003 0.195672 0.195864 0.226428 0.228495 0.209973 0.216477 0.209884 0.291436 0.226006 0.253132 0.303517 0.376343 0.00000 8.24333961e-02 -8.79191962e-01 -2.65775676e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2095 -2.2347 -0.0676 2.2455 -93.4632 -120.9068 -117.8203 13.3082 -0.1126 -0.7291 17.2669 -10.1767 -7.0902 13.3082 -0.1126 -0.7291 -153.7178 -103.7481 -33.3204 -6.4564 -89.9492 -6.2607 17.6374 -26.1197 -11.3171 0.9379 -12872.1357 -2021.1207 -181.4309 575.4948 75.6771 411.6471 -61.1986 100.7770 -51.9536 -2530.1906 -2371.4273 -370.8127 -25.9578 36.7910 70.1493 0 -1209.7113822 8.459E-9 1.39E-5 12.8374863,-7.5661187,-5.2713677,9.894292,-0.0837488,-0.5420759 C01 [X(C14H20Cl1N1O2)] 0.0824334 -0.879192 -0.0265776 @ -0.000000786 0.000011228 0.000013975 0.000036221 0.000028557 -0.000000882 -0.000006487 0.000051921 -0.000003565 0.000009477 -0.000017475 -0.000016258 -0.000006321 -0.000002873 0.000001270 -0.000001200 0.000002714 0.000000318 0.000004496 0.000008330 0.000004505 0.000003917 0.000003588 0.000000299 -0.000007306 -0.000005335 0.000006717 -0.000026503 -0.000008349 -0.000010086 -0.000005533 -0.000000020 0.000000483 -0.000012839 -0.000096295 -0.000002191 -0.000013002 -0.000019989 -0.000009197 0.000008155 0.000032558 0.000004050 0.000014775 0.000002701 0.000010129 0.000009060 -0.000031027 -0.000002539 -0.000010517 -0.000025340 0.000002266 -0.000002433 0.000025203 0.000006528 0.000001353 0.000004107 0.000002061 -0.000001596 0.000000550 0.000002971 -0.000001510 0.000000406 -0.000005334 0.000001116 0.000000269 -0.000000347 0.000000286 -0.000003511 -0.000002281 -0.000000660 0.000004478 -0.000005512 -0.000006698 -0.000001084 0.000004930 0.000007425 0.000008940 0.000003892 0.000000914 0.000005934 0.000003677 0.000000773 0.000000698 0.000004021 -0.000004417 0.000007917 -0.000006590 0.000006305 -0.000002146 -0.000000372 0.000002127 -0.000001009 -0.000000992 0.000001799 0.000003339 0.000004901 0.000001922 0.000006516 -0.000001053 -0.000001719 0.000002104 0.000001561 0.000000556 -0.000001958 -0.000002526 0.000000035 -0.000004593 0.000004035 0.000000660 0.000002972 -0.000006957 -0.000001841 0.000005974 -0.000005904 249.60829999999987 AuxInfo=1/0/N:11,9,7,5,6,8,18,16,10,15,17,13,14,12,1,4,3,2/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:38ClOO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s2s8;s9;s2s3;s12;s4s13;s13;s14;s1s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s16;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000140348 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H20ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.60829999999987 0 1 AuxInfo=1/0/N:11,9,7,5,6,8,18,16,10,15,17,13,14,12,1,4,3,2/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:38ClOO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s2s8;s9;s2s3;s12;s4s13;s13;s14;s1s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s16;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12510.inp" -scrdir="/scratch/" chk=000140348-Freq.chk nprocshared=4 mem=3GB #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 000140348 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 35 16 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 (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| 0.000087 0.000028 0.084576 0.027118 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.125650e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1305.0284808457 228 524 228 72 72 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 38 38 38 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 0 249.60829999999987 AuxInfo=1/0/N:11,9,7,5,6,8,18,16,10,15,17,13,14,12,1,4,3,2/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:38ClOO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s2s8;s9;s2s3;s12;s4s13;s13;s14;s1s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s16;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.278781 0.000000 6.496973 2.325209 0.000000 6.048255 4.286643 2.682029 0.000000 9.027712 5.003029 6.637618 9.141488 0.000000 8.456867 3.826492 5.189310 7.768338 1.545321 0.000000 10.569513 6.360646 7.741363 10.344296 1.545194 2.580452 0.000000 6.920832 2.429297 4.221209 6.610201 2.574031 1.546965 3.959355 0.000000 11.330363 7.583972 9.150225 11.700270 2.581171 3.963735 1.545862 5.155173 0.000000 6.703840 1.493119 2.725344 5.232628 3.927551 2.544015 5.124452 1.528127 6.471592 0.000000 12.852574 8.917525 10.302510 12.917278 3.959772 5.156404 2.575956 6.498425 1.544004 7.700392 0.000000 5.305067 1.392932 1.272422 2.904407 6.281699 4.981782 7.558284 3.724513 8.856644 2.449709 10.132475 0.000000 4.129272 2.396129 2.440648 2.464320 7.382343 6.216892 8.756467 4.814759 9.959853 3.768193 11.310761 1.474166 0.000000 4.669421 3.735357 2.937700 1.379027 8.735589 7.493540 10.061570 6.161994 11.316659 4.974330 12.630545 2.527346 1.444465 0.000000 2.796727 2.743731 3.703141 3.752118 7.333600 6.403343 8.810171 4.881543 9.852611 4.236351 11.290999 2.513453 1.424942 2.482687 0.000000 4.108492 4.861803 4.364859 2.439133 9.828869 8.684193 11.220073 7.270458 12.399940 6.220272 13.768832 3.822317 2.467388 1.432454 2.827944 0.000000 1.827606 4.138888 4.878922 4.220826 8.605119 7.753285 10.107158 6.217624 11.080069 5.631273 12.547855 3.790536 2.442851 2.841895 1.395255 2.432110 0.000000 2.801685 5.031429 5.160732 3.723678 9.780449 8.804620 11.248331 7.303226 12.302032 6.500220 13.739133 4.317854 2.843701 2.470838 2.450225 1.400964 1.416174 0.000000 8.713914 5.107601 6.924154 9.324352 1.109970 2.180143 2.179890 2.794057 2.812073 4.220617 4.249338 6.438463 7.421948 8.812253 7.228809 9.824989 8.437563 9.669969 0.000000 8.798574 5.120924 6.881328 9.284994 1.109934 2.179620 2.180344 2.805644 2.807898 4.214689 4.248721 6.425823 7.426409 8.799093 7.269253 9.825318 8.485196 9.696742 1.775984 0.000000 8.910238 4.136667 5.223054 7.835356 2.179100 1.109936 2.802049 2.185312 4.248055 2.786348 5.266871 5.162910 6.457562 7.664977 6.757890 8.901154 8.119219 9.106057 2.539271 3.094339 0.000000 8.973247 4.138795 5.158506 7.778424 2.178857 1.110043 2.813388 2.186321 4.252143 2.767291 5.277848 5.135017 6.448150 7.636672 6.783813 8.886719 8.150636 9.117523 3.094587 2.528357 1.776880 0.000000 10.996340 6.557458 7.721703 10.354303 2.181641 2.808611 1.110273 4.254046 2.179639 5.240639 2.803189 7.663354 8.926962 10.172806 9.097201 11.382899 10.422649 11.501755 3.096540 2.539266 3.120002 2.584604 0.000000 10.928249 6.550332 7.765565 10.394640 2.181375 2.813537 1.110259 4.248996 2.179353 5.250035 2.800310 7.678171 8.926487 10.188032 9.066616 11.385715 10.385077 11.481110 2.534034 3.096652 2.577671 3.146618 1.776117 0.000000 6.598813 2.653850 4.595971 6.804605 2.805064 2.187226 4.254533 1.107029 5.276259 2.161474 6.685065 3.957554 4.872465 6.244574 4.768762 7.255950 6.034164 7.177175 3.111541 2.580243 3.102207 2.551682 4.461111 4.789124 0.000000 6.520818 2.634212 4.639908 6.844931 2.823781 2.186421 4.258522 1.107037 5.292393 2.162188 6.691214 3.971722 4.869204 6.260239 4.726563 7.258989 5.989199 7.154893 2.588257 3.161025 2.532784 3.102255 4.797017 4.441751 1.779272 0.000000 11.077783 7.650954 9.359012 11.842239 2.805776 4.249740 2.178400 5.265696 1.109273 6.651780 2.181705 8.966593 9.986834 11.373851 9.771692 12.394396 10.947027 12.211323 2.579774 3.125268 4.443715 4.784562 3.093501 2.533971 5.441116 5.167937 0.000000 11.148905 7.659805 9.324674 11.809218 2.808341 4.248206 2.178401 5.272420 1.109193 6.646561 2.182031 8.956443 9.990175 11.362992 9.803442 12.394861 10.986233 12.234132 3.136512 2.578067 4.779532 4.436641 2.532407 3.093267 5.158182 5.479004 1.774649 0.000000 7.234458 2.119793 2.708759 5.256643 4.273027 2.825346 5.299329 2.200125 6.711207 1.106078 7.837619 2.728743 4.090118 5.159793 4.707857 6.455123 6.078559 6.847323 4.474669 4.800773 2.612265 3.133600 5.467993 5.189908 3.101896 2.544022 6.840892 7.055761 0.000000 7.273738 2.121661 2.623362 5.186712 4.273065 2.844162 5.315470 2.200911 6.713977 1.105692 7.851977 2.687010 4.068077 5.117259 4.720959 6.425535 6.092600 6.841386 4.805338 4.445483 3.192616 2.613132 5.197537 5.513925 2.530241 3.102171 7.062824 6.820749 1.790686 0.000000 13.238244 9.099893 10.332180 12.969024 4.285270 5.316639 2.844864 6.721950 2.198448 7.821076 1.106461 10.253550 11.484133 12.761253 11.554249 13.942443 12.839959 13.985585 4.816116 4.475344 5.486325 5.203811 2.619299 3.164953 6.855410 7.083462 3.108342 2.547294 7.996724 7.816464 0.000000 13.444616 9.780998 11.276087 13.860785 4.779249 6.096371 3.539425 7.351755 2.204305 8.630917 1.105548 11.038280 12.161270 13.511276 12.049869 14.603722 13.263297 14.498738 4.937692 4.936694 6.257655 6.266232 3.820247 3.816207 7.460120 7.471403 2.528359 2.531398 8.809269 8.817151 1.787100 0.000000 13.175984 9.088533 10.358537 12.994663 4.280594 5.313619 2.841032 6.713009 2.198006 7.821172 1.106519 10.258223 11.477366 12.766876 11.523998 13.938251 12.803340 13.962292 4.469150 4.811412 5.189572 5.500594 3.163704 2.611912 7.069071 6.841039 2.548904 3.108333 7.801777 8.025229 1.785692 1.787162 0.000000 2.944219 2.352644 3.981065 4.630661 6.436952 5.647561 7.946140 4.102183 8.908202 3.759624 10.375555 2.709025 2.171697 3.464678 1.092129 3.920030 2.173169 3.445696 6.274088 6.338132 6.072598 6.120469 8.296323 8.248447 3.926094 3.852694 8.787706 8.836176 4.337959 4.374422 10.682460 11.093446 10.639320 0.000000 4.964410 5.849805 5.048043 2.672065 10.843031 9.650179 12.205956 8.274305 13.420438 7.147888 14.766413 4.708141 3.461517 2.186316 3.924006 1.096084 3.425556 2.162750 10.864873 10.854922 9.829598 9.804614 12.333351 12.345588 8.281537 8.294515 13.435822 13.427538 7.321046 7.281611 14.913190 15.621960 14.916747 5.016106 0.000000 2.925009 6.093155 6.238599 4.607341 10.756438 9.834547 12.243679 8.317753 13.250344 7.571329 14.708291 5.411991 3.937859 3.462338 3.437108 2.170516 2.182384 1.094198 10.605974 10.638760 10.150367 10.167098 12.519762 12.493457 8.150652 8.124047 13.125258 13.153822 7.923224 7.920666 14.976223 15.437992 14.947958 4.345911 2.494716 0.000000 6.610201 5.302715 3.618068 1.016510 10.146107 8.758283 11.329660 7.622194 12.699200 6.230051 13.899511 3.920817 3.385875 2.087315 4.567555 2.642822 4.809266 4.037366 10.335787 10.290273 8.801043 8.737998 11.316208 11.362836 7.810892 7.856155 12.849919 12.811029 6.215332 6.141598 13.932567 14.852729 13.963839 5.517926 2.438588 4.748044 0.000000 6.603839 3.880403 1.884080 1.027349 8.505964 7.071307 9.625084 6.042055 11.029983 4.582243 12.185002 2.505764 2.635326 2.069455 4.049426 3.357209 4.795995 4.536526 8.757372 8.707184 7.085635 7.015484 9.585433 9.636712 6.322162 6.372292 11.223893 11.181997 4.527295 4.443909 12.198225 13.159398 12.232004 4.752171 3.693161 5.494487 1.784430 0.000000 C14H20ClNO2 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 0 249.60829999999987 AuxInfo=1/0/N:11,9,7,5,6,8,18,16,10,15,17,13,14,12,1,4,3,2/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:38ClOO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s2s8;s9;s2s3;s12;s4s13;s13;s14;s1s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s16;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6402444 0.1009336 0.0875359 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= 11628 NPrTT= 57728 LenC2= 8991 LenP2D= 27971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.16D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 211 211 211 211 211 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1209.31524929784 -1209.33808228729 -0.022832989449 -1209.55759025633 -0.219507969041 -1208.60448043736 0.953109818977 -1209.61277013750 -1.008289700145 -1209.70848633153 -0.095716194031 -1209.71084536156 -0.002359030026 -1209.71113515575 -0.000289794189 -1209.71120657331 -0.000071417564 -1209.71121263089 -0.000006057578 -1209.71136754088 -0.000154909991 -1209.71136750077 0.000000040111 -1209.71136766001 -0.000000159241 -1209.71136788393 -0.000000223922 -1209.71136793276 -0.000000048831 -1209.71136793428 -0.000000001515 -1209.71136793450 -0.000000000224 -1209.71136793452 -0.000000000020 -1209.71136793455 -0.000000000026 -1209.71136793 19 1.204590082807e+03 -5.449560057076e+03 1.730230125489e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 402653184 MDV= 61700820 LenX= 61700820 LenY= 61648395 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790371. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.25D+02 1.47D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.51D+02 2.81D+00. 114 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 9.77D-01 2.28D-01. 114 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 9.63D-04 4.33D-03. 67 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.07D-07 2.90D-05. 9 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.26D-11 4.16D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.62D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 534 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.586 3.424 204.915 -1.421 0.418 100.562 367.760 6.463 416.844 -3.418 2.051 164.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2075.800S 2017-07-13T16:43:48.000+02:00 -100.69598 -18.80426 -18.76106 -14.01271 -10.03018 -9.97157 -9.95853 -9.95356 -9.92921 -9.92707 -9.92119 -9.91854 -9.89931 -9.89736 -9.89103 -9.88888 -9.88799 -9.87972 -9.17498 -7.00076 -6.98688 -6.98679 -1.00624 -0.92750 -0.85401 -0.80087 -0.75190 -0.73647 -0.71535 -0.70176 -0.66713 -0.65834 -0.61989 -0.59078 -0.56657 -0.54662 -0.52454 -0.51570 -0.51082 -0.49065 -0.47189 -0.45873 -0.44392 -0.42525 -0.42040 -0.41170 -0.39843 -0.39609 -0.38837 -0.38098 -0.37491 -0.37126 -0.35189 -0.34921 -0.33854 -0.33600 -0.33377 -0.32827 -0.31300 -0.30678 -0.30323 -0.29643 -0.28439 -0.28294 -0.27511 -0.27134 -0.26386 -0.25997 -0.25310 -0.24095 -0.23257 -0.18389 -0.08575 -0.03262 -0.01014 0.00120 0.04926 0.06779 0.08067 0.08443 0.09061 0.10608 0.10740 0.11137 0.11723 0.13341 0.13774 0.14364 0.14823 0.14893 0.15190 0.15817 0.16562 0.16621 0.17713 0.17872 0.18516 0.18998 0.19241 0.19275 0.20057 0.20810 0.21323 0.21872 0.22222 0.23874 0.24262 0.24799 0.24854 0.25042 0.25627 0.26903 0.27722 0.27876 0.28406 0.28913 0.29966 0.30645 0.30794 0.31398 0.32657 0.33122 0.33225 0.34060 0.35258 0.35825 0.35947 0.36162 0.36782 0.37389 0.38406 0.38426 0.39701 0.40513 0.40607 0.41429 0.41662 0.43345 0.44079 0.44223 0.47069 0.48100 0.48462 0.48938 0.49236 0.49859 0.50697 0.50857 0.53095 0.54012 0.54305 0.57461 0.58539 0.61148 0.61671 0.64399 0.66579 0.68737 0.68891 0.71392 0.72806 0.72964 0.78129 0.80075 0.81599 0.83097 0.84403 0.84998 0.87715 0.88045 0.92317 0.92893 0.93716 0.95214 0.96396 0.97940 0.98436 0.99831 1.00353 1.01477 1.02891 1.04014 1.05866 1.08325 1.08615 1.09325 1.10382 1.11907 1.13614 1.15017 1.15489 1.15551 1.16817 1.18180 1.19228 1.20169 1.21868 1.26671 1.27492 1.32413 1.38804 1.40126 1.45603 1.51363 1.67942 1.77076 5.88246 5.91395 5.91716 8.82172 22.25820 22.47834 22.48325 22.53988 22.55608 22.58384 22.59129 22.62455 22.65511 22.67295 22.67345 22.68128 22.68682 22.77034 31.49526 41.51889 41.55754 217.72478 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 Cl O O N 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 -0.073252 -0.285912 -0.318730 -0.681529 -0.369370 -0.372361 -0.351696 -0.394334 -0.355721 -0.273005 -0.695342 0.230982 0.083197 0.336614 -0.285011 -0.387052 -0.122674 -0.194597 0.192296 0.192633 0.194056 0.193306 0.188331 0.188319 0.213548 0.214000 0.195665 0.195851 0.226422 0.228500 0.209979 0.216481 0.209886 0.291503 0.226022 0.253124 0.303520 0.376350 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 Cl O O N C C C C C C C C C C C C C C -0.073252 -0.285912 -0.318730 -0.001659 0.015560 0.015001 0.024954 0.033214 0.035794 0.181917 -0.058996 0.230982 0.083197 0.336614 0.006492 -0.161030 -0.122674 0.058526 0.00000 -1.18442051e-01 -8.75306527e-01 -1.61602485e-02 2.47585687e+02 3.42428335e+00 2.04915211e+02 -1.42055461e+00 4.18163388e-01 1.00561813e+02 -3.8298 -0.0010 0.0010 0.0016 0.2931 4.4776 16.4065 27.9218 29.9313 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3687 27.9194 29.9179 51.2672 77.2730 80.1758 81.4104 113.9359 124.5695 130.0150 143.9646 157.5561 168.8031 190.3737 230.7875 232.5213 303.1466 314.7148 343.7041 353.9494 366.2738 407.3163 428.4925 449.4149 461.2635 469.4806 521.4514 525.6887 632.6474 673.9824 690.9201 722.4501 725.5016 735.5148 766.5153 768.7310 787.6226 811.3876 826.9516 848.8618 889.5102 911.3426 912.9019 913.4313 946.2623 999.1075 1002.5090 1030.2583 1040.0336 1053.2140 1062.6609 1080.3490 1088.7844 1093.9841 1125.7074 1150.7729 1162.8436 1191.4898 1226.7729 1231.7106 1243.1165 1266.7074 1276.4365 1279.3332 1280.8796 1289.4978 1295.6126 1320.0544 1323.1443 1350.0820 1356.6441 1371.1238 1389.4070 1394.6350 1415.1255 1462.2755 1463.6853 1467.8407 1472.3646 1477.4913 1479.1032 1480.0452 1486.2421 1490.2929 1531.5145 1573.9946 1620.4123 1629.8455 2952.6971 2954.4546 2961.6935 2969.0062 2972.2245 2987.6088 2989.5719 2998.7716 3000.6317 3016.5821 3034.5300 3046.1541 3068.5908 3071.5866 3075.2133 3133.4643 3169.2124 3189.1577 3402.1260 3648.9513 4.4154 5.0896 1.8726 2.7633 2.5476 4.5083 2.8462 3.5562 1.8892 6.0752 2.5058 5.1517 4.8922 4.1705 2.8452 1.3490 4.0574 5.3844 5.1234 9.5843 4.6250 6.2992 2.3662 3.3229 1.4016 3.0109 3.2122 4.2382 7.6132 5.3959 8.4415 1.0637 1.3909 1.0862 1.3678 1.7481 6.2080 1.5978 1.1894 7.7516 1.8996 1.3039 4.7828 1.4253 1.3406 1.1677 3.8664 3.3363 2.2347 2.4964 3.0353 2.1300 2.3084 2.6178 2.9140 1.4555 1.1519 1.5860 1.3047 1.3386 2.1977 1.1999 1.3516 1.0688 1.8236 1.0881 1.1106 1.5498 1.9283 1.5194 1.6578 1.8516 1.2181 3.9007 5.9547 1.0723 1.0744 1.0740 1.0764 1.0437 1.0994 2.6607 1.0861 1.0965 3.9336 8.3830 1.4613 7.6696 1.0588 1.0587 1.0592 1.0588 1.0365 1.0971 1.0596 1.1001 1.0565 1.1032 1.1041 1.1044 1.1007 1.0993 1.1079 1.0890 1.0960 1.0923 1.0562 1.0945 0.0007 0.0023 0.0010 0.0043 0.0090 0.0171 0.0111 0.0272 0.0173 0.0605 0.0306 0.0753 0.0821 0.0891 0.0893 0.0430 0.2197 0.3142 0.3566 0.7074 0.3656 0.6157 0.2560 0.3954 0.1757 0.3910 0.5146 0.6901 1.7953 1.4441 2.3742 0.3271 0.4314 0.3462 0.4735 0.6087 2.2690 0.6198 0.4792 3.2909 0.8855 0.6381 2.3485 0.7006 0.7072 0.6868 2.2895 2.0865 1.4242 1.6315 2.0195 1.4648 1.6123 1.8459 2.1757 1.1356 0.9177 1.3266 1.1569 1.1965 2.0010 1.1344 1.2975 1.0306 1.7628 1.0660 1.0984 1.5912 1.9890 1.6318 1.7977 2.0510 1.3855 4.4700 7.0258 1.3510 1.3562 1.3634 1.3748 1.3424 1.4171 3.4340 1.4136 1.4349 5.4360 12.2365 2.2607 12.0038 5.4386 5.4449 5.4738 5.4989 5.3948 5.7696 5.5799 5.8288 5.6047 5.9146 5.9903 6.0379 6.1065 6.1108 6.1731 6.3000 6.4857 6.5458 7.2027 8.5859 0.3701 0.1607 0.0631 1.0401 0.0778 0.6631 1.0899 1.6600 0.9446 0.2332 0.4780 0.8177 0.1183 1.1855 1.2802 0.3559 3.4258 0.5721 0.3790 5.1495 19.5709 1.3908 39.2078 6.0575 89.7253 8.5826 47.8269 2.7717 20.0775 2.7174 29.6264 11.7000 78.6658 0.9250 41.6554 27.7475 7.5521 43.0370 0.9317 10.2376 4.3666 4.3391 28.4403 10.0642 0.7760 0.8402 2.2444 8.0958 28.3541 173.4476 79.6237 0.4589 33.5226 119.4475 0.7535 0.8846 11.5307 0.5183 3.5226 0.0098 513.2692 0.3702 1.4762 0.1378 96.0925 0.5915 0.1910 1.6691 31.1745 5.0891 0.0271 1.3267 11.0198 1.0278 5.6488 0.0174 0.0136 1.2534 0.5220 12.5101 12.0246 57.5034 0.4069 29.3758 335.7146 98.6495 106.5246 134.4392 1.4319 0.1949 15.1096 116.7380 37.2987 0.3494 15.4927 0.9839 42.3999 0.2442 52.5790 35.4550 82.2800 53.5219 85.2894 12.9390 7.1490 3.1326 126.1323 62.2247 17 8 8 7 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 0.00 0.00 0.04 0.00 0.00 0.17 0.00 0.00 0.06 0.00 0.00 -0.16 0.01 0.00 0.02 0.00 0.00 0.13 0.00 0.00 -0.03 0.00 0.00 0.13 0.01 0.00 -0.14 0.00 0.00 0.22 0.00 0.00 -0.21 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 0.00 0.05 0.00 0.00 -0.19 0.00 0.00 -0.02 0.00 0.00 -0.14 -0.04 0.04 0.00 0.05 -0.05 0.00 -0.03 0.06 0.16 0.03 -0.05 0.17 0.04 -0.04 0.00 -0.05 0.05 -0.01 0.02 -0.06 0.10 -0.02 0.05 0.10 -0.04 0.03 -0.16 0.07 -0.04 -0.15 0.00 0.07 0.27 0.00 -0.07 0.27 0.05 -0.02 -0.20 0.01 0.00 -0.28 -0.06 0.04 -0.20 0.00 0.00 0.15 -0.01 0.00 -0.29 -0.01 0.00 -0.20 0.00 0.00 -0.25 0.00 0.00 -0.10 0.18 -0.03 0.02 -0.01 0.12 0.00 -0.08 0.09 0.01 -0.10 -0.02 -0.02 -0.07 0.02 -0.06 -0.01 0.08 0.00 -0.03 -0.06 0.02 -0.03 0.13 -0.04 -0.11 -0.15 -0.03 -0.02 0.14 0.02 -0.07 -0.25 0.05 -0.03 0.09 0.00 -0.01 0.04 0.00 -0.04 -0.02 -0.01 0.06 0.03 0.01 -0.01 -0.08 -0.01 0.09 -0.02 0.01 0.06 -0.08 0.00 -0.09 0.09 -0.12 -0.12 -0.04 -0.10 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