Gaussian 09 GINC-KIMIK2075 CBGUSER 000295410 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 309.08269999999976 0 1 AuxInfo=1/0/N:13,14,7,18,20,9,12,10,17,8,6,15,11,21,19,16,2,1,5,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:36ClClOO1NC3CC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s6;s3s10;s8s11;s7;s8;s5;s3s4s5;s15;s15;s1s17;s18;s2s19s20;s7;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;s5;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32520.inp" -scrdir="/scratch/" chk=000295410.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295410 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 13 13 13 14 14 14 15 15 17 17 18 18 19 20 20 19 21 11 16 16 15 16 33 7 9 10 13 22 23 9 12 14 24 11 25 12 26 27 28 29 30 31 32 17 18 19 34 20 35 21 21 36 1.7154 1.7113 1.4081 1.3933 1.2052 1.427 1.4033 1.0268 1.5058 1.3996 1.4071 1.5281 1.1093 1.1106 1.407 1.3998 1.4933 1.0873 1.3889 1.0916 1.4021 1.0855 1.0977 1.0956 1.0967 1.1001 1.098 1.1001 1.4111 1.4083 1.3937 1.0896 1.3932 1.0971 1.3998 1.3997 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 15 15 16 7 7 9 6 6 6 13 13 22 9 9 12 6 6 8 6 6 11 3 3 10 8 8 11 7 7 7 27 27 28 8 8 8 30 30 31 5 5 17 3 3 4 15 15 19 15 15 20 1 1 17 18 18 21 2 2 19 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 16 33 33 9 10 10 13 22 23 22 23 23 12 14 14 8 24 24 11 25 25 10 12 12 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32 17 18 18 4 5 5 19 34 34 20 35 35 17 21 21 21 36 36 19 20 20 122.8778 124.5607 117.8093 117.6299 120.3633 119.4857 120.1505 110.7488 110.6461 110.2436 109.9346 109.8449 105.2869 119.9303 119.7209 120.3488 120.774 119.7857 119.4399 117.6692 120.5626 121.7672 125.3721 110.9143 123.7128 117.7631 121.9767 120.2602 111.3568 111.1886 111.4978 107.5986 107.2531 107.7421 111.2005 112.9635 111.2035 107.03 107.1023 107.0325 116.9719 122.3516 120.6766 126.3194 104.7042 128.9764 118.5963 121.4748 119.9289 119.6909 120.5227 119.7864 119.1967 119.79 121.0133 119.999 120.1038 119.8972 120.1542 119.8217 120.0241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 11 11 16 16 33 33 15 15 33 33 9 9 9 10 10 10 7 7 10 10 7 7 9 9 6 6 6 22 22 22 23 23 23 12 12 14 14 9 9 14 14 9 9 9 12 12 12 6 6 25 25 3 3 10 10 5 5 18 18 5 5 17 17 15 15 34 34 15 15 35 35 1 1 17 17 18 18 36 36 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 16 16 15 15 15 15 16 16 16 16 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 12 4 5 17 18 17 18 3 4 3 4 13 22 23 13 22 23 8 24 8 24 11 25 11 25 27 28 29 27 28 29 27 28 29 6 24 6 24 11 26 11 26 30 31 32 30 31 32 3 12 3 12 8 26 8 26 19 34 19 34 20 35 20 35 1 21 1 21 21 36 21 36 2 20 2 20 2 19 2 19 -1.9756 178.3407 -0.2662 179.7776 -179.9658 0.0394 -0.023 179.9822 179.8811 -0.0734 -0.0618 179.9836 -94.0617 28.1036 144.1599 85.6849 -152.1499 -36.0935 179.8289 0.0767 0.0841 -179.6682 -179.8162 -0.1688 -0.0691 179.5783 -59.8671 -179.851 59.8875 177.5527 57.5687 -62.6927 62.145 -57.8389 -178.1004 -0.0051 179.748 179.985 -0.2619 -0.0837 179.9334 179.9263 -0.0566 59.6009 179.9671 -59.6614 -120.409 -0.0429 120.3287 -179.6687 -0.0239 0.6884 -179.6669 179.7904 -0.2264 0.1005 -179.9163 -179.9939 0.0026 0.001 179.9976 179.9932 -0.0051 -0.0014 -179.9997 -179.9999 -0.0008 0.0035 -179.9974 0.0016 -179.9977 179.9999 0.0006 0.0 -179.9999 -179.999 0.0011 179.9987 -0.0015 -0.002 179.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 216 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 36 36 36 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= 13530 NPrTT= 67645 LenC2= 10513 LenP2D= 32618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.43D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00389 0.00845 0.01141 0.01331 0.01487 0.01538 0.01644 0.01669 0.01770 0.01778 0.01975 0.01990 0.02028 0.02047 0.02050 0.02074 0.02079 0.02092 0.02097 0.02109 0.02113 0.02118 0.02136 0.02142 0.02143 0.04175 0.05393 0.05553 0.05575 0.07044 0.07173 0.07267 0.09233 0.12787 0.14083 0.15495 0.15941 0.15998 0.16000 0.16000 0.16000 0.16000 0.16003 0.16009 0.16016 0.16029 0.16058 0.19185 0.21230 0.22546 0.23154 0.23462 0.23485 0.23771 0.24255 0.24587 0.24784 0.24952 0.25000 0.25011 0.25322 0.26795 0.26914 0.29700 0.31795 0.32387 0.32573 0.32675 0.33270 0.33671 0.33736 0.33917 0.33998 0.34080 0.34139 0.34344 0.34365 0.34472 0.34588 0.34881 0.35145 0.35386 0.37582 0.40326 0.41114 0.41445 0.41925 0.42307 0.43281 0.44282 0.44818 0.45044 0.45097 0.45456 0.46113 0.46614 0.47429 0.48585 0.54243 0.60427 0.95309 RFO step: Lambda=-8.57471494D-08. 1 2 3 0.00141852 0.00000147 0.00000000 0.00000064 0.00000006 0.00000006 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 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 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 3.42244 3.41992 2.70668 2.66768 2.36637 2.67891 2.62458 1.93182 2.87813 2.67151 2.68462 2.93402 2.09096 2.09182 2.68416 2.66804 2.87052 2.07438 2.66170 2.06216 2.66926 2.06855 2.08788 2.08898 2.08827 2.09032 2.08486 2.09038 2.68246 2.68472 2.65720 2.06961 2.66097 2.06150 2.66572 2.66498 2.06717 2.17599 2.22393 2.05636 2.00290 2.11107 2.08456 2.08716 1.96000 1.91587 1.91635 1.90451 1.89953 1.86507 2.06879 2.10612 2.10827 2.12209 2.08029 2.08080 2.06939 2.10699 2.10679 2.18576 1.96896 2.12822 2.09071 2.11434 2.07812 1.93478 1.93454 1.93556 1.88735 1.88043 1.88929 1.94087 1.94854 1.94045 1.88082 1.86873 1.88100 2.04443 2.15080 2.08796 2.21582 1.84592 2.22145 2.09578 2.10970 2.07771 2.08415 2.09304 2.10599 2.06222 2.11719 2.10378 2.11354 2.09171 2.07793 2.12210 2.07992 2.08116 -0.13162 3.03316 -0.00690 3.13531 3.13718 -0.00521 -0.00427 3.13652 -3.14153 0.00068 -0.00007 -3.14104 -1.71462 0.40727 2.45267 1.39641 -2.76488 -0.71948 3.10657 -0.03615 -0.00442 3.13605 -3.10571 0.03043 0.00575 -3.14130 -1.03820 -3.13428 1.04987 3.11662 1.02054 -1.07850 1.08732 -1.00876 -3.10780 0.00152 -3.13894 3.13902 -0.00145 -0.00007 3.13770 -3.13756 0.00020 1.03600 3.13734 -1.04457 -2.10978 -0.00844 2.09283 -3.12084 -0.00444 0.02621 -3.14057 3.12087 -0.01697 0.00159 -3.13625 3.14114 -0.00079 0.00032 3.14157 -3.14113 0.00028 -0.00035 3.14105 3.14133 -0.00013 0.00007 -3.14139 0.00020 3.14151 -3.14120 0.00011 0.00014 -3.14148 -3.14159 -0.00002 3.14156 -0.00001 0.00025 -3.14132 0.00002 0.00002 -0.00005 0.00016 -0.00008 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00006 -0.00018 0.00049 -0.00010 -0.00004 -0.00009 0.00001 0.00003 -0.00007 0.00001 -0.00007 0.00000 0.00001 0.00000 -0.00006 0.00001 -0.00002 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-0.00035 -0.00030 -0.00031 -0.00030 -0.00026 -0.00013 -0.00013 -0.00008 -0.00008 0.00000 0.00008 -0.00004 0.00003 -0.00053 -0.00050 -0.00052 -0.00048 -0.00046 -0.00048 0.00030 -0.00013 0.00046 0.00003 -0.00025 -0.00033 0.00013 0.00005 0.00005 0.00005 0.00002 0.00002 -0.00006 -0.00006 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 3.42250 3.41996 2.70647 2.66838 2.36622 2.67887 2.62443 1.93184 2.87814 2.67146 2.68461 2.93394 2.09097 2.09183 2.68417 2.66797 2.87055 2.07437 2.66168 2.06215 2.66933 2.06855 2.08787 2.08897 2.08825 2.09029 2.08484 2.09036 2.68250 2.68467 2.65709 2.06960 2.66101 2.06151 2.66577 2.66487 2.06716 2.17575 2.22387 2.05648 2.00284 2.11106 2.08454 2.08718 1.96015 1.91584 1.91626 1.90449 1.89951 1.86505 2.06878 2.10609 2.10830 2.12205 2.08036 2.08078 2.06945 2.10687 2.10685 2.18588 1.96897 2.12809 2.09080 2.11433 2.07805 1.93489 1.93446 1.93557 1.88733 1.88041 1.88928 1.94085 1.94853 1.94040 1.88086 1.86876 1.88102 2.04447 2.15075 2.08796 2.21565 1.84576 2.22178 2.09575 2.10964 2.07780 2.08418 2.09314 2.10586 2.06221 2.11717 2.10380 2.11349 2.09167 2.07803 2.12207 2.07993 2.08119 -0.13391 3.03127 -0.00642 3.13580 3.13714 -0.00522 -0.00418 3.13665 -3.14124 0.00099 0.00009 -3.14087 -1.71562 0.40634 2.45165 1.39556 -2.76567 -0.72036 3.10684 -0.03588 -0.00430 3.13617 -3.10584 0.03013 0.00576 -3.14145 -1.03849 -3.13456 1.04963 3.11627 1.02019 -1.07880 1.08701 -1.00907 -3.10806 0.00140 -3.13907 3.13894 -0.00153 -0.00007 3.13777 -3.13761 0.00024 1.03547 3.13684 -1.04510 -2.11026 -0.00890 2.09235 -3.12054 -0.00457 0.02667 -3.14054 3.12062 -0.01730 0.00172 -3.13620 3.14119 -0.00074 0.00034 -3.14159 -3.14119 0.00022 -0.00038 3.14102 3.14135 -0.00013 0.00008 -3.14139 0.00022 3.14152 -3.14118 0.00012 0.00011 -3.14151 3.14158 -0.00004 3.14156 -0.00001 0.00026 -3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000016 0.006542 0.001418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.121165e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 13 13 13 14 14 14 15 15 17 17 18 18 19 20 20 19 21 11 16 16 15 16 33 7 9 10 13 22 23 9 12 14 24 11 25 12 26 27 28 29 30 31 32 17 18 19 34 20 35 21 21 36 1.8111 1.8097 1.4323 1.4117 1.2522 1.4176 1.3889 1.0223 1.523 1.4137 1.4206 1.5526 1.1065 1.1069 1.4204 1.4119 1.519 1.0977 1.4085 1.0912 1.4125 1.0946 1.1049 1.1054 1.1051 1.1061 1.1033 1.1062 1.4195 1.4207 1.4061 1.0952 1.4081 1.0909 1.4106 1.4102 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 11 15 15 16 7 7 9 6 6 6 13 13 22 9 9 12 6 6 8 6 6 11 3 3 10 8 8 11 7 7 7 27 27 28 8 8 8 30 30 31 5 5 17 3 3 4 15 15 19 15 15 20 1 1 17 18 18 21 2 2 19 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 16 33 33 9 10 10 13 22 23 22 23 23 12 14 14 8 24 24 11 25 25 10 12 12 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32 17 18 18 4 5 5 19 34 34 20 35 35 17 21 21 21 36 36 19 20 20 124.675 127.4217 117.8207 114.7576 120.9554 119.4362 119.5854 112.2995 109.7711 109.7989 109.1201 108.8348 106.8609 118.5327 120.6718 120.7951 121.5868 119.192 119.2212 118.5671 120.7218 120.7103 125.2348 112.8133 121.9383 119.7891 121.1429 119.0677 110.8546 110.8408 110.8994 108.1372 107.7408 108.2484 111.2038 111.6432 111.1797 107.7633 107.0702 107.7734 117.137 123.2315 119.6315 126.957 105.7635 127.2795 120.0793 120.8769 119.0438 119.413 119.9226 120.6644 118.1566 121.3058 120.5376 121.0969 119.8463 119.0568 121.5876 119.1707 119.2417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 11 11 16 16 33 33 15 15 33 33 9 9 9 10 10 10 7 7 10 10 7 7 9 9 6 6 6 22 22 22 23 23 23 12 12 14 14 9 9 14 14 9 9 9 12 12 12 6 6 25 25 3 3 10 10 5 5 18 18 5 5 17 17 15 15 34 34 15 15 35 35 1 1 17 17 18 18 36 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 16 16 15 15 15 15 16 16 16 16 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 12 4 5 17 18 17 18 3 4 3 4 13 22 23 13 22 23 8 24 8 24 11 25 11 25 27 28 29 27 28 29 27 28 29 6 24 6 24 11 26 11 26 30 31 32 30 31 32 3 12 3 12 8 26 8 26 19 34 19 34 20 35 20 35 1 21 1 21 21 36 21 36 2 20 2 20 2 19 2 -7.5412 173.7873 -0.3955 179.64 179.7475 -0.2984 -0.2447 179.7094 -179.9965 0.0391 -0.0042 -179.9685 -98.2406 23.3349 140.5276 80.0085 -158.4161 -41.2233 177.9933 -2.0713 -0.2532 179.6822 -177.9438 1.7433 0.3295 -179.9833 -59.4843 -179.5809 60.1529 178.5691 58.4724 -61.7938 62.2989 -57.7977 -178.064 0.0872 -179.8481 179.8525 -0.0829 -0.004 179.7767 -179.769 0.0117 59.3587 179.7564 -59.8496 -120.8814 -0.4836 119.9104 -178.8112 -0.2542 1.5016 -179.9414 178.8127 -0.9726 0.0914 -179.6939 179.9742 -0.0453 0.0184 -180.0011 -179.9733 0.0158 -0.0203 179.9689 179.9848 -0.0076 0.0039 -179.9884 0.0117 179.9952 -179.9775 0.0061 0.008 -179.9934 180.0001 -0.0013 179.9979 -0.0008 0.0142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.08269999999976 AuxInfo=1/0/N:13,14,7,18,20,9,12,10,17,8,6,15,11,21,19,16,2,1,5,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:36ClClOO1NC3CC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s6;s3s10;s8s11;s7;s8;s5;s3s4s5;s15;s15;s1s17;s18;s2s19s20;s7;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;s5;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.111740 0.000000 7.260097 8.078859 0.000000 6.962743 6.853122 2.320169 0.000000 5.102685 5.927942 2.214299 2.355715 0.000000 10.788575 11.010403 3.727937 4.161376 5.700080 0.000000 11.747552 11.616049 4.999410 4.848100 6.755327 1.505750 0.000000 10.783870 11.674298 3.613868 5.233519 5.823318 2.440022 3.819515 0.000000 11.410434 11.948771 4.155601 5.194069 6.323790 1.399562 2.521221 1.407049 0.000000 9.393759 9.624605 2.485145 2.795163 4.320362 1.407063 2.516499 2.826224 2.432453 0.000000 8.655415 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0.51635 0.21418 0.51360 0.25528 0.51530 0.26368 0.51400 0.26168 0.51032 0.25769 0.51403 0.25936 0.51024 0.25720 0.48598 0.17638 0.51323 0.22799 0.50283 0.19221 0.51173 0.23102 -3.4542 1.4892 0.2325 3.7687 -142.5368 -124.9550 -140.7191 -0.2698 -0.3286 1.2727 -6.4665 11.1153 -4.6488 -0.2698 -0.3286 1.2727 -476.6454 21.6843 -9.3224 -84.5521 4.2850 1.4347 -78.6794 3.8142 -3.1280 -1.5746 -16520.4091 -1950.1958 -248.1586 5.5080 232.5183 35.1388 21.4729 236.5089 6.3817 -2883.0974 -2797.3542 -397.5578 23.4245 75.0118 26.5768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:13,14,7,18,20,9,12,10,17,8,6,15,11,21,19,16,2,1,5,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:36ClClOO1NC3CC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s6;s3s10;s8s11;s7;s8;s5;s3s4s5;s15;s15;s1s17;s18;s2s19s20;s7;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;s5;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.299638 0.000000 7.318796 8.251211 0.000000 7.108721 7.039972 2.384637 0.000000 5.179706 6.060223 2.233174 2.367251 0.000000 10.958157 11.316405 3.786373 4.293830 5.780587 0.000000 11.960104 11.954859 5.063961 4.972435 6.839744 1.523040 0.000000 10.873646 11.929841 3.688403 5.380330 5.915744 2.473790 3.870238 0.000000 11.536808 12.230979 4.218179 5.331503 6.406571 1.413700 2.556014 1.420399 0.000000 9.556598 9.912317 2.522549 2.920134 4.385363 1.420640 2.542555 2.859206 2.449469 0.000000 8.747225 9.538584 1.432313 2.984688 3.619810 2.432246 3.827535 2.443377 2.792165 1.408512 0.000000 9.465803 10.610766 2.369723 4.358886 4.563820 2.835501 4.358112 1.411863 2.434481 2.466587 1.412512 0.000000 12.293483 12.085193 5.662923 5.271882 7.271481 2.554373 1.552616 4.700941 3.477701 3.297828 4.539227 5.128271 0.000000 11.805603 13.135840 4.914806 6.818534 7.078936 3.862983 5.108664 1.519016 2.554647 4.378190 3.842402 2.548873 5.887963 0.000000 4.100623 4.643811 3.620698 3.011582 1.417616 6.973693 7.886254 7.307845 7.719821 5.554949 4.960364 5.971461 8.217071 8.493560 0.000000 6.517461 7.025686 1.411678 1.252227 1.388867 4.465488 5.463219 4.943278 5.223707 3.051861 2.518934 3.714055 5.900799 6.259504 2.516242 0.000000 2.767780 4.125651 4.606778 4.407227 2.420808 8.194445 9.199344 8.238214 8.814002 6.790344 6.022268 6.847609 9.561630 9.285170 1.419498 3.749901 0.000000 4.637396 4.108502 4.394226 2.933077 2.497088 7.210443 7.877487 7.981148 8.161960 5.811364 5.547451 6.744628 8.077631 9.292213 1.420695 3.041376 2.455100 0.000000 1.811076 2.817710 5.943155 5.399916 3.717492 9.417280 10.323517 9.604715 10.119995 7.999674 7.336826 8.224100 10.616799 10.680190 2.448053 4.954876 1.406131 2.826726 0.000000 4.118500 2.784221 5.779963 4.290773 3.763865 8.582124 9.175706 9.386941 9.562414 7.194058 6.954968 8.138827 9.314629 10.686335 2.442562 4.445184 2.814065 1.408125 2.433573 0.000000 2.815113 1.809741 6.446236 5.363537 4.250494 9.599011 10.323282 10.128688 10.464939 8.184919 7.749119 8.803366 10.516436 11.326815 2.834363 5.245542 2.445976 2.454157 1.410641 1.410245 0.000000 12.926944 12.998204 5.901848 6.012325 7.785641 2.164270 1.106487 4.078759 2.669031 3.427468 4.580403 4.853440 2.181824 5.080109 8.879866 6.429340 10.165227 8.919420 11.319046 10.225018 11.356241 0.000000 11.700909 11.497210 5.151877 4.688039 6.699722 2.164969 1.106945 4.581195 3.375696 2.723445 4.092916 4.856919 2.178451 5.897973 7.628404 5.332264 8.974455 7.488467 10.022669 8.729014 9.923719 1.777683 0.000000 12.633926 13.299809 5.315345 6.352138 7.503073 2.171937 2.754850 2.178268 1.097715 3.440563 3.889871 3.428328 3.605219 2.753308 8.809849 6.307341 9.911538 9.217314 11.215110 10.612100 11.541833 2.433646 3.677833 0.000000 9.228035 9.250039 2.801883 2.235335 4.174445 2.189295 2.754354 3.950406 3.443760 1.091248 2.178222 3.453533 3.311677 5.469406 5.142460 2.790397 6.477936 5.153247 7.573010 6.485590 7.586794 3.778086 2.571046 4.348196 0.000000 9.029015 10.495914 2.526044 4.819319 4.466508 3.929702 5.452225 2.188636 3.439453 3.444468 2.166980 1.094630 6.182322 2.780127 5.876132 3.931663 6.550284 6.841047 7.952819 8.191367 8.690494 5.933341 5.926417 4.350178 4.338534 0.000000 11.457857 11.135351 5.183124 4.494665 6.561463 2.818512 2.202887 4.939697 3.918576 3.068666 4.266796 5.072989 1.104861 6.244182 7.406871 5.221233 8.764526 7.186497 9.760155 8.384473 9.601597 3.105750 2.542281 4.299298 2.837737 6.068351 0.000000 13.109882 12.685346 6.662456 6.039335 8.165726 3.512002 2.203147 5.715231 4.418056 4.268692 5.573545 6.194946 1.105441 6.850027 9.025572 6.791232 10.401938 8.755306 11.392336 9.925239 11.187342 2.521730 2.513241 4.384124 4.136118 7.260695 1.789726 0.000000 12.719096 12.689721 5.940238 5.872875 7.678375 2.824487 2.203608 4.484983 3.334563 3.716917 4.746742 5.079202 1.105064 5.484070 8.701500 6.348537 9.991942 8.677864 11.098650 9.942704 11.086623 2.543844 3.103963 3.300201 3.973179 6.085028 1.784923 1.791148 0.000000 12.509702 13.782425 5.609455 7.387992 7.766353 4.215449 5.299974 2.178631 2.874159 4.888243 4.491981 3.286037 5.841484 1.106150 9.165025 6.905031 9.983194 9.915629 11.366609 11.308010 11.981453 5.206075 6.222782 2.806062 5.960145 3.555360 6.252604 6.768381 5.245870 0.000000 11.338034 12.918522 4.867673 7.004092 6.890897 4.654890 6.013843 2.181927 3.474897 4.897993 4.064319 2.655390 6.770518 1.103261 8.301411 6.267877 8.944000 9.238236 10.348776 10.601922 11.114372 6.085435 6.742930 3.824772 5.967884 2.425558 7.006099 7.778597 6.382783 1.784766 0.000000 12.477389 13.805599 5.592427 7.439222 7.758136 4.216003 5.317561 2.178354 2.877038 4.883620 4.485724 3.280228 6.278377 1.106183 9.168968 6.920244 9.964178 9.950670 11.357350 11.345782 11.998445 5.093739 6.044418 2.812512 5.955437 3.546072 6.767488 7.150877 5.938575 1.779204 1.784907 0.000000 5.152045 6.569248 2.242155 3.215190 1.022276 6.016296 7.227700 5.723312 6.427055 4.696539 3.666261 4.318508 7.738276 6.722308 2.099376 2.040386 2.567424 3.394835 3.969956 4.541721 4.783048 8.103461 7.189147 7.519167 4.708927 3.986655 7.109374 8.696275 8.044413 7.445219 6.388926 7.406857 0.000000 2.864680 4.979166 4.577377 4.926577 2.647749 8.321213 9.458248 8.037672 8.774012 6.962550 6.007461 6.626870 9.894846 8.942388 2.193184 4.035091 1.095189 3.454522 2.161456 3.909109 3.430200 10.371149 9.320658 9.865997 6.816967 6.166042 9.164115 10.801231 10.242537 9.662168 8.484943 9.617409 2.347060 0.000000 5.728232 4.961045 4.170313 2.222166 2.752265 6.487539 7.009588 7.545389 7.553650 5.135142 5.112378 6.418632 7.154759 8.938425 2.180514 2.758759 3.443951 1.090899 3.917625 2.177097 3.443342 8.066770 6.573808 8.570795 4.351584 6.686301 6.251182 7.772663 7.815886 9.520984 9.010987 9.575800 3.762222 4.359321 0.000000 4.979075 2.891744 6.520742 4.731062 4.660883 8.979831 9.407488 10.021744 10.062531 7.640293 7.581801 8.842054 9.456698 11.381550 3.435697 5.131463 3.907924 2.170856 3.421044 1.093899 2.164227 10.465338 8.886707 11.076939 6.820301 8.994832 8.498424 9.961787 10.147160 11.971395 11.377372 12.027037 5.514459 5.002905 2.508922 0.000000 0.6406698 0.0779551 0.0699604 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= 231 231 232 232 232 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 67645 LenC2= 10407 LenP2D= 32217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.07D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 231 231 231 231 231 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1742.33543667440 -1742.30417506611 0.031261608291 -1742.62451425501 -0.320339188903 -1742.55570632068 0.068807934338 -1742.76559864337 -0.209892322695 -1742.78564813073 -0.020049487362 -1742.78726384460 -0.001615713862 -1742.78759106784 -0.000327223246 -1742.78760360675 -0.000012538905 -1742.78760648362 -0.000002876875 -1742.78764713369 -0.000040650069 -1742.78765278903 -0.000005655338 -1742.78765189329 0.000000895735 -1742.78765298618 -0.000001092886 -1742.78765299438 -0.000000008204 -1742.78765299475 -0.000000000367 -1742.78765299488 -0.000000000133 -1742.78765299493 -0.000000000048 -1742.78765299 18 1.737311992506e+03 -7.582124123959e+03 2.362554116627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35898696e+00 5.85879343e-01 9.14775145e-02 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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034780475 0.033293010 0.001870106 0.045899364 -0.021258121 -0.001863104 0.004490462 0.007216663 0.000213804 -0.002092980 -0.067902605 -0.004436691 0.004974612 -0.010761399 -0.000745650 -0.004699065 -0.004377746 -0.006550261 -0.002038728 -0.004648831 -0.010681734 -0.001288873 0.006827164 0.001570216 0.001120606 -0.000099153 0.000543160 -0.000997285 -0.012140493 -0.000551889 0.007739081 0.012787685 0.002065325 -0.007530333 -0.006631172 -0.000717970 -0.000948769 -0.006486322 0.005708203 -0.007805754 0.010241275 0.001011968 -0.014811593 0.011973241 0.000934263 0.019891227 0.071774726 0.004613404 -0.006014835 -0.003342314 -0.000153655 -0.011957535 -0.011239860 -0.000624520 -0.022525075 -0.014668086 -0.000748912 0.001222758 -0.003722255 -0.000264855 -0.028232061 0.005053454 0.000599182 0.000554424 0.001214980 0.002175706 0.000208729 0.000884262 0.002553859 -0.006585212 -0.000834529 -0.000679384 -0.001363494 0.001811598 -0.000569308 0.002671518 0.004219331 0.000256886 0.004665799 0.000004011 0.001509543 -0.002687455 -0.006294589 -0.000280173 -0.003309625 0.003508412 0.002881257 -0.003246360 -0.000269338 0.002912279 0.003116072 0.002424919 0.000210640 -0.003307357 0.000305865 -0.002818126 -0.003282692 -0.005974503 -0.000379320 -0.000610667 0.003260653 0.000219625 0.003214977 0.004135168 0.000247469 0.000785643 -0.000285100 -0.000031339 0.071774726 0.013218222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1742.80600701337 -1742.80604173866 -0.000034725289 -1742.80604163776 0.000000100898 -1742.80604185200 -0.000000214240 -1742.80604189861 -0.000000046606 -1742.80604190659 -0.000000007977 -1742.80604190684 -0.000000000260 -1742.80604190689 -0.000000000041 -1742.80604190688 0.000000000006 -1742.80604191 9 1.736172993010e+03 -7.519248031181e+03 2.331741607073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 0.74384 1.22401 0.97482 1.00993 1.09271 0.92283 1.79209 1.79269 1.80254 0.22795 0.22802 0.22773 0.78981 0.79662 0.91638 0.74421 0.75505 0.97161 0.74384 1.22401 0.97478 1.00998 1.09235 0.92133 1.78387 1.80090 1.80259 0.22869 0.22728 0.22775 0.68410 0.90206 0.91675 0.59588 0.89950 0.97225 1.13228 0.85942 0.94125 0.89221 0.99321 1.18707 1.26949 0.20825 0.37916 0.48333 1.13251 0.85918 0.97390 0.85675 1.29429 1.02761 1.06504 0.42635 0.21769 0.40263 1.15907 0.83118 0.82040 0.74184 0.95966 0.99396 1.18469 0.10942 0.19238 0.47440 1.17444 0.81393 0.75891 0.39270 0.91037 0.91210 0.74606 -0.26679 -0.18710 0.19775 1.17426 0.81421 0.72163 0.68841 0.92237 0.86906 0.88238 0.21058 0.12260 0.13130 1.17443 0.81404 0.75949 0.37336 0.90940 0.90879 0.75197 -0.20544 -0.17921 0.20323 1.17435 0.81397 0.74569 0.59144 0.93002 0.90827 0.78626 0.25829 0.11061 0.25893 1.17430 0.81398 0.74426 0.59446 0.92926 0.92366 0.79068 0.06184 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0.51120 0.27131 0.51053 0.26879 0.50773 0.26036 0.51152 0.26344 0.50762 0.26008 0.48824 0.17150 0.51023 0.23250 0.50478 0.18753 0.51016 0.23130 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 Cl Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.012840 -0.007879 -0.345680 -0.255946 -0.467015 0.547629 -0.536808 0.489948 -0.577816 -0.507965 0.398971 -0.622761 -0.676031 -0.811405 0.530547 0.244692 -0.456213 -0.350821 -0.027918 -0.176725 -0.121305 0.207196 0.213757 0.238732 0.303174 0.259363 0.229930 0.217492 0.220680 0.231910 0.225045 0.232308 0.340255 0.257273 0.307691 0.258535 0.00000 -1.58832143e+00 6.06562802e-01 5.47682905e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0371 1.5417 0.1392 4.3237 -145.3970 -125.4299 -141.4821 -1.7514 -0.2994 1.1173 -7.9607 12.0064 -4.0457 -1.7514 -0.2994 1.1173 -532.0295 15.1783 -7.2530 -91.6101 -3.1512 4.7320 -83.3030 2.0759 -2.2124 -4.0965 -17282.2460 -2046.2014 -245.7693 -76.6749 243.0049 -8.9236 35.8591 244.4139 26.1229 -2975.6337 -2907.7228 -414.9169 26.5839 78.5416 15.0490 0 -1742.8060419 3.617E-9 3.64E-5 -5.9185861,8.9264822,-3.0078961,-1.3021597,-0.2226302,0.8306812 C01 [X(C16H15Cl2N1O2)] -1.5883214 0.6065628 0.0547683 @ 0.000012149 0.000020724 0.000001402 0.000019238 -0.000004139 -0.000000086 -0.000166083 0.000126751 -0.000012915 -0.000016739 0.000081475 0.000003657 -0.000028487 -0.000002400 0.000007016 0.000014343 0.000002383 -0.000005155 -0.000002327 -0.000000084 0.000009527 0.000013540 -0.000005249 -0.000005538 -0.000006470 -0.000010194 0.000006170 -0.000015916 0.000009823 -0.000008638 0.000080394 -0.000019846 0.000014819 -0.000027975 -0.000001431 -0.000003171 0.000002691 0.000002083 -0.000005812 -0.000011981 0.000009844 0.000005643 -0.000001785 -0.000016794 0.000000838 0.000172826 -0.000200970 -0.000006790 0.000040356 0.000024207 -0.000000864 -0.000014801 0.000035275 0.000000999 -0.000042312 -0.000016488 0.000000667 0.000041933 -0.000006626 -0.000000992 -0.000047803 0.000003950 0.000001227 -0.000000840 -0.000006080 -0.000004690 0.000004076 0.000000068 0.000001612 0.000002841 0.000000261 0.000003588 -0.000005687 -0.000001255 0.000002411 -0.000000729 -0.000003522 0.000002333 -0.000003661 -0.000003212 0.000000054 0.000002107 0.000002022 -0.000003926 0.000005485 -0.000005929 -0.000003668 0.000001346 -0.000004468 -0.000005561 -0.000004688 -0.000007653 0.000001812 0.000004282 -0.000003553 0.000002452 -0.000007937 0.000005036 0.000001289 -0.000007391 -0.000003939 0.000001544 0.000002073 -0.000005127 -0.000000768 -0.000006069 0.000005058 -0.000000482 309.08269999999976 AuxInfo=1/0/N:13,14,7,18,20,9,12,10,17,8,6,15,11,21,19,16,2,1,5,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:36ClClOO1NC3CC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s6;s3s10;s8s11;s7;s8;s5;s3s4s5;s15;s15;s1s17;s18;s2s19s20;s7;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;s5;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000295410 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.08269999999976 0 1 AuxInfo=1/0/N:13,14,7,18,20,9,12,10,17,8,6,15,11,21,19,16,2,1,5,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:36ClClOO1NC3CC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s6;s3s10;s8s11;s7;s8;s5;s3s4s5;s15;s15;s1s17;s18;s2s19s20;s7;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;s5;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-776.inp" -scrdir="/scratch/" chk=000295410-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 000295410 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000197 0.000037 0.057887 0.018240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.297014e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1708.5274284307 256 588 256 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 36 36 36 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 0 309.08269999999976 AuxInfo=1/0/N:13,14,7,18,20,9,12,10,17,8,6,15,11,21,19,16,2,1,5,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:36ClClOO1NC3CC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s6;s3s10;s8s11;s7;s8;s5;s3s4s5;s15;s15;s1s17;s18;s2s19s20;s7;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;s5;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.299638 0.000000 7.318796 8.251211 0.000000 7.108720 7.039973 2.384637 0.000000 5.179705 6.060223 2.233175 2.367251 0.000000 10.958157 11.316404 3.786372 4.293830 5.780587 0.000000 11.960104 11.954860 5.063962 4.972435 6.839744 1.523041 0.000000 10.873646 11.929841 3.688403 5.380331 5.915745 2.473790 3.870239 0.000000 11.536807 12.230979 4.218179 5.331502 6.406571 1.413701 2.556014 1.420398 0.000000 9.556597 9.912316 2.522549 2.920134 4.385363 1.420640 2.542555 2.859207 2.449470 0.000000 8.747225 9.538584 1.432313 2.984687 3.619810 2.432246 3.827535 2.443378 2.792165 1.408512 0.000000 9.465802 10.610766 2.369723 4.358886 4.563820 2.835501 4.358113 1.411864 2.434481 2.466588 1.412513 0.000000 12.293482 12.085192 5.662922 5.271881 7.271480 2.554373 1.552615 4.700940 3.477701 3.297828 4.539227 5.128271 0.000000 11.805603 13.135840 4.914805 6.818534 7.078936 3.862983 5.108664 1.519016 2.554647 4.378190 3.842403 2.548873 5.887963 0.000000 4.100623 4.643812 3.620698 3.011582 1.417615 6.973692 7.886254 7.307845 7.719821 5.554948 4.960363 5.971460 8.217070 8.493560 0.000000 6.517461 7.025686 1.411678 1.252227 1.388867 4.465488 5.463220 4.943279 5.223707 3.051861 2.518934 3.714055 5.900798 6.259505 2.516241 0.000000 2.767779 4.125651 4.606778 4.407227 2.420808 8.194444 9.199344 8.238215 8.814002 6.790344 6.022268 6.847609 9.561629 9.285171 1.419498 3.749901 0.000000 4.637395 4.108501 4.394226 2.933077 2.497087 7.210443 7.877488 7.981149 8.161959 5.811363 5.547450 6.744628 8.077631 9.292213 1.420695 3.041376 2.455099 0.000000 1.811076 2.817711 5.943156 5.399916 3.717492 9.417280 10.323518 9.604715 10.119995 7.999674 7.336826 8.224100 10.616799 10.680190 2.448053 4.954876 1.406130 2.826726 0.000000 4.118499 2.784221 5.779962 4.290773 3.763864 8.582123 9.175706 9.386941 9.562414 7.194057 6.954968 8.138826 9.314629 10.686335 2.442562 4.445184 2.814065 1.408125 2.433573 0.000000 2.815113 1.809742 6.446236 5.363537 4.250493 9.599010 10.323282 10.128688 10.464939 8.184918 7.749118 8.803365 10.516435 11.326815 2.834363 5.245541 2.445976 2.454157 1.410641 1.410245 0.000000 12.926943 12.998204 5.901848 6.012325 7.785641 2.164270 1.106487 4.078759 2.669031 3.427469 4.580403 4.853440 2.181824 5.080108 8.879865 6.429340 10.165227 8.919420 11.319046 10.225017 11.356241 0.000000 11.700909 11.497210 5.151877 4.688039 6.699722 2.164969 1.106945 4.581195 3.375696 2.723445 4.092916 4.856920 2.178450 5.897973 7.628404 5.332264 8.974455 7.488468 10.022669 8.729014 9.923719 1.777682 0.000000 12.633925 13.299808 5.315344 6.352137 7.503073 2.171937 2.754850 2.178268 1.097715 3.440563 3.889871 3.428328 3.605219 2.753308 8.809848 6.307341 9.911537 9.217314 11.215110 10.612099 11.541832 2.433645 3.677832 0.000000 9.228035 9.250039 2.801883 2.235335 4.174446 2.189295 2.754354 3.950406 3.443760 1.091247 2.178221 3.453533 3.311677 5.469405 5.142460 2.790398 6.477936 5.153248 7.573011 6.485590 7.586794 3.778086 2.571046 4.348195 0.000000 9.029015 10.495914 2.526043 4.819319 4.466508 3.929702 5.452226 2.188636 3.439453 3.444468 2.166980 1.094629 6.182321 2.780127 5.876131 3.931663 6.550284 6.841046 7.952819 8.191367 8.690494 5.933340 5.926417 4.350178 4.338534 0.000000 11.457856 11.135350 5.183123 4.494665 6.561462 2.818511 2.202886 4.939697 3.918576 3.068665 4.266795 5.072989 1.104861 6.244182 7.406871 5.221232 8.764526 7.186497 9.760155 8.384473 9.601596 3.105750 2.542281 4.299298 2.837737 6.068351 0.000000 13.109881 12.685346 6.662455 6.039334 8.165725 3.512002 2.203146 5.715231 4.418056 4.268691 5.573545 6.194946 1.105441 6.850026 9.025571 6.791232 10.401938 8.755306 11.392335 9.925238 11.187342 2.521730 2.513240 4.384123 4.136117 7.260695 1.789726 0.000000 12.719096 12.689722 5.940238 5.872876 7.678376 2.824487 2.203608 4.484983 3.334563 3.716918 4.746743 5.079203 1.105064 5.484071 8.701500 6.348538 9.991943 8.677865 11.098650 9.942704 11.086623 2.543844 3.103963 3.300200 3.973180 6.085028 1.784924 1.791148 0.000000 12.509701 13.782425 5.609455 7.387991 7.766353 4.215449 5.299973 2.178630 2.874159 4.888243 4.491982 3.286037 5.841484 1.106150 9.165024 6.905031 9.983194 9.915629 11.366609 11.308009 11.981453 5.206074 6.222782 2.806062 5.960144 3.555360 6.252603 6.768381 5.245870 0.000000 11.338034 12.918522 4.867673 7.004092 6.890898 4.654891 6.013844 2.181928 3.474897 4.897994 4.064320 2.655391 6.770518 1.103262 8.301411 6.267878 8.944001 9.238237 10.348776 10.601922 11.114373 6.085435 6.742930 3.824772 5.967884 2.425559 7.006100 7.778597 6.382783 1.784766 0.000000 12.477389 13.805600 5.592427 7.439222 7.758137 4.216004 5.317562 2.178354 2.877038 4.883621 4.485725 3.280229 6.278377 1.106183 9.168968 6.920245 9.964179 9.950671 11.357350 11.345782 11.998445 5.093738 6.044418 2.812512 5.955437 3.546073 6.767488 7.150877 5.938576 1.779204 1.784907 0.000000 5.152045 6.569248 2.242155 3.215190 1.022277 6.016296 7.227700 5.723313 6.427055 4.696539 3.666261 4.318508 7.738276 6.722308 2.099375 2.040386 2.567424 3.394835 3.969956 4.541720 4.783048 8.103461 7.189147 7.519166 4.708927 3.986655 7.109373 8.696274 8.044414 7.445218 6.388926 7.406857 0.000000 2.864680 4.979166 4.577377 4.926577 2.647748 8.321213 9.458248 8.037672 8.774012 6.962550 6.007460 6.626870 9.894845 8.942388 2.193184 4.035090 1.095188 3.454521 2.161455 3.909108 3.430200 10.371149 9.320658 9.865996 6.816967 6.166042 9.164114 10.801230 10.242537 9.662168 8.484944 9.617410 2.347060 0.000000 5.728232 4.961045 4.170312 2.222165 2.752264 6.487538 7.009588 7.545389 7.553649 5.135141 5.112377 6.418632 7.154758 8.938425 2.180514 2.758758 3.443951 1.090900 3.917625 2.177097 3.443342 8.066769 6.573807 8.570794 4.351584 6.686300 6.251181 7.772662 7.815886 9.520983 9.010987 9.575800 3.762222 4.359321 0.000000 4.979075 2.891744 6.520743 4.731062 4.660882 8.979831 9.407489 10.021745 10.062532 7.640292 7.581801 8.842054 9.456697 11.381550 3.435698 5.131463 3.907924 2.170857 3.421045 1.093899 2.164227 10.465338 8.886708 11.076939 6.820302 8.994832 8.498424 9.961786 10.147160 11.971395 11.377373 12.027038 5.514460 5.002905 2.508922 0.000000 C16H15Cl2NO2 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 0 309.08269999999976 AuxInfo=1/0/N:13,14,7,18,20,9,12,10,17,8,6,15,11,21,19,16,2,1,5,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:36ClClOO1NC3CC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s6;s3s10;s8s11;s7;s8;s5;s3s4s5;s15;s15;s1s17;s18;s2s19s20;s7;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;s5;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6406698 0.0779551 0.0699604 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= 13530 NPrTT= 67645 LenC2= 10407 LenP2D= 32217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.07D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 231 231 231 231 231 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1742.37318660372 -1742.25892058237 0.114266021354 -1742.62085463618 -0.361934053808 -1742.56552611082 0.055328525355 -1742.75369281547 -0.188166704646 -1742.80423100749 -0.050538192021 -1742.80510048270 -0.000869475205 -1742.80584234752 -0.000741864828 -1742.80586245297 -0.000020105449 -1742.80586494513 -0.000002492156 -1742.80604137188 -0.000176426755 -1742.80604538724 -0.000004015355 -1742.80604405653 0.000001330706 -1742.80604563916 -0.000001582629 -1742.80604567093 -0.000000031762 -1742.80604567235 -0.000000001429 -1742.80604567248 -0.000000000122 -1742.80604567250 -0.000000000019 -1742.80604567 18 1.736172928317e+03 -7.519247959150e+03 2.331741556730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218722 IEndB= 218722 NGot= 402653184 MDV= 402516895 LenX= 402516895 LenY= 402450918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 6.53D+02 1.69D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.59D+02 2.72D+00. 108 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 7.48D-01 1.60D-01. 108 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.34D-03 4.55D-03. 80 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.10D-07 4.89D-05. 17 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.27D-11 3.44D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 2.93D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 531 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.318 -4.713 220.394 -1.722 -5.641 95.216 561.066 -0.187 441.627 -5.356 -19.976 144.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3210.300S 2018-04-22T21:22:11.000+02:00 -100.71752 -100.71364 -18.82879 -18.77351 -14.06834 -10.07560 -9.98924 -9.98467 -9.98188 -9.97764 -9.94051 -9.93628 -9.92606 -9.92340 -9.91868 -9.90848 -9.90409 -9.90208 -9.90138 -9.89773 -9.88643 -9.19646 -9.19255 -7.02260 -7.01869 -7.00839 -7.00781 -7.00446 -7.00393 -1.03490 -0.96034 -0.89658 -0.83836 -0.79008 -0.78620 -0.77203 -0.72287 -0.71331 -0.69658 -0.68109 -0.66074 -0.62734 -0.61647 -0.59147 -0.57504 -0.56374 -0.53570 -0.51588 -0.50751 -0.48500 -0.45509 -0.45056 -0.44446 -0.43723 -0.43400 -0.41690 -0.41439 -0.40151 -0.39483 -0.38458 -0.38059 -0.37799 -0.37177 -0.36324 -0.35622 -0.35335 -0.34733 -0.34542 -0.33484 -0.32832 -0.32160 -0.31875 -0.30619 -0.29679 -0.29279 -0.28868 -0.28494 -0.27212 -0.27002 -0.24821 -0.24101 -0.22041 -0.21893 -0.20626 -0.07059 -0.06448 -0.05059 -0.03894 -0.03751 -0.01040 0.00858 0.04335 0.04971 0.07937 0.08721 0.09053 0.09393 0.10273 0.10528 0.10881 0.12695 0.13560 0.14318 0.14745 0.14984 0.15297 0.15687 0.16050 0.16354 0.17364 0.17583 0.18534 0.19353 0.19624 0.20282 0.21049 0.22410 0.22917 0.23249 0.24138 0.24323 0.24987 0.25323 0.26245 0.26350 0.27080 0.28280 0.28533 0.28925 0.29446 0.30566 0.30964 0.31248 0.32320 0.33029 0.33631 0.34242 0.34666 0.34955 0.35546 0.35818 0.36855 0.37218 0.37783 0.37892 0.38510 0.38815 0.39427 0.40227 0.40463 0.40730 0.41873 0.42547 0.43663 0.44216 0.45403 0.46383 0.47101 0.47874 0.48045 0.49600 0.49688 0.50170 0.51474 0.51874 0.54885 0.55982 0.56882 0.58479 0.59352 0.60393 0.61945 0.63733 0.64370 0.65560 0.65932 0.66124 0.67205 0.69051 0.70902 0.71058 0.72363 0.72921 0.75538 0.78024 0.79726 0.80690 0.81973 0.82368 0.84686 0.87421 0.88366 0.89209 0.89297 0.92634 0.93494 0.94695 0.95039 0.95734 0.98103 0.99914 1.01351 1.02092 1.02938 1.06054 1.07005 1.07502 1.08972 1.09749 1.10244 1.10934 1.11241 1.13891 1.16455 1.17049 1.21710 1.24176 1.26762 1.28119 1.29526 1.35132 1.37968 1.39238 1.44171 1.50154 1.69860 1.71626 5.84612 5.84888 5.88305 5.88828 5.91101 5.94781 8.73951 8.89733 22.23973 22.30868 22.37082 22.50405 22.53852 22.54251 22.54861 22.59831 22.61244 22.63101 22.65719 22.66428 22.69207 22.70253 22.75250 22.79398 31.47445 41.50495 41.52070 217.63536 217.81048 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 Cl Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.012838 -0.007879 -0.345678 -0.255948 -0.467012 0.547595 -0.536766 0.489924 -0.577792 -0.507957 0.398958 -0.622759 -0.676045 -0.811410 0.530533 0.244701 -0.456209 -0.350814 -0.027922 -0.176718 -0.121305 0.207186 0.213751 0.238731 0.303187 0.259366 0.229933 0.217494 0.220679 0.231911 0.225049 0.232308 0.340254 0.257271 0.307690 0.258533 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 Cl Cl O O N C C C C C C C C C C C C C C C C -0.012838 -0.007879 -0.345678 -0.255948 -0.126758 0.547595 -0.115829 0.489924 -0.339061 -0.204770 0.398958 -0.363393 -0.007939 -0.122142 0.530533 0.244701 -0.198938 -0.043124 -0.027922 0.081814 -0.121305 0.00000 1.59009930e+00 -6.04059580e-01 2.09757430e-02 3.60317552e+02 -4.71286241e+00 2.20394073e+02 -1.72232467e+00 -5.64125267e+00 9.52156154e+01 -1.7526 -0.0017 -0.0015 0.0012 2.2112 6.5743 9.8739 20.4139 22.6789 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3247 20.2704 22.6711 27.5262 48.5745 56.2113 66.5008 112.0037 129.1730 142.7396 161.5627 189.9528 194.6546 207.6614 209.6350 240.8754 250.8881 276.2803 302.9140 318.6280 329.0597 358.9479 430.2386 439.4465 451.2652 458.2486 501.0891 524.8254 547.3879 573.4406 581.2081 616.1027 642.7289 658.6004 689.9017 693.4331 693.9227 708.0799 739.3674 789.3129 832.5073 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