Gaussian 09 GINC-KIMIK2019 CBGUSER 000241310 EM64L-G09RevD.01 16-Jan-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 267.60039999999987 0 1 AuxInfo=1/0/N:14,15,12,13,19,17,16,7,6,18,9,8,11,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36ClOOO1O1CCC3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;;s8;s2s4s8;s3s5s9;s6;s6;s7;s7;s8;s9;s1s16;s17s18;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12922.inp" -scrdir="/scratch/" chk=000241310.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241310 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 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 18 6 10 7 11 10 11 12 13 20 14 15 21 9 10 16 11 17 22 23 24 25 26 27 28 29 30 31 32 33 18 34 19 35 19 36 1.7208 1.486 1.3653 1.4895 1.3643 1.2096 1.209 1.5178 1.5182 1.1141 1.5182 1.5158 1.1116 1.4038 1.4989 1.4004 1.4946 1.404 1.0951 1.1073 1.0983 1.0961 1.0972 1.0992 1.0952 1.0975 1.107 1.0938 1.0999 1.1043 1.3972 1.0933 1.3962 1.0947 1.3978 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 2 2 2 12 12 13 3 3 3 14 14 15 9 9 10 8 8 11 2 2 4 3 3 5 6 6 6 22 22 23 6 6 6 25 25 26 7 7 7 28 28 29 7 7 7 31 31 32 8 8 18 9 9 19 1 1 16 17 17 18 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 11 12 13 20 13 20 20 14 15 21 15 21 21 10 16 16 11 17 17 4 8 8 5 9 9 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 18 34 34 19 35 35 16 19 19 18 36 36 118.3362 118.2952 105.6675 103.3806 108.1087 114.2948 112.1481 112.4242 101.7333 107.4264 106.7675 114.5536 112.8112 112.505 121.448 120.2178 118.3185 122.7206 119.9876 117.2881 122.8797 108.8857 128.1602 123.1256 109.7365 127.0864 111.6358 111.1031 111.5398 107.9581 107.9095 106.4648 111.3983 111.5096 111.3389 107.9385 107.6385 106.7967 111.4256 111.4163 110.9622 108.2264 107.931 106.6819 112.3054 111.334 111.3141 107.7805 107.7629 106.0498 118.6901 120.3912 120.9157 120.3244 119.5351 120.1387 118.9069 119.0883 122.0047 118.7654 120.6055 120.629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 11 11 11 7 7 2 2 2 13 13 13 20 20 20 2 2 2 12 12 12 20 20 20 3 3 3 15 15 15 21 21 21 3 3 3 14 14 14 21 21 21 10 10 16 16 9 9 16 16 9 9 10 10 8 8 17 17 8 8 11 11 8 8 34 34 9 9 35 35 1 1 16 16 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 10 10 7 7 7 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 12 13 20 4 8 14 15 21 5 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 17 11 17 2 4 2 4 18 34 18 34 3 5 3 5 19 35 19 35 1 19 1 19 18 36 18 36 17 36 17 36 102.5217 -137.084 -17.7218 5.0265 -177.8771 166.2706 -73.0641 47.8376 -10.503 171.9391 178.5309 -60.8976 57.7187 65.5571 -173.8714 -55.255 -63.9079 56.6636 175.2799 -172.09 67.2465 -51.9255 -57.7633 -178.4268 62.4012 71.564 -49.0996 -168.2716 176.3628 -62.6514 56.0645 60.8211 -178.1931 -59.4773 -69.6206 51.3652 170.0811 -161.9029 77.1279 -40.9707 -49.7098 -170.679 71.2224 80.8814 -40.0878 -158.1863 -1.9664 177.3082 179.5003 -1.225 128.3204 -54.781 -53.1193 123.7792 0.8258 -178.5541 -177.7527 2.8673 -43.3872 139.1767 137.3198 -40.1164 0.8002 -178.7074 -179.8864 0.606 179.9517 -0.0065 -0.6717 179.3701 0.0097 -179.928 179.5143 -0.4233 179.6311 -0.4313 -0.4109 179.5268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 216 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= 11628 NPrTT= 58419 LenC2= 10376 LenP2D= 33133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.29D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00312 0.00528 0.00531 0.00570 0.00660 0.00872 0.00993 0.01722 0.01899 0.01962 0.02083 0.02096 0.02114 0.02122 0.02132 0.02152 0.02901 0.03715 0.04038 0.04302 0.05114 0.05355 0.05568 0.05646 0.05670 0.05692 0.05752 0.05789 0.05810 0.05813 0.05907 0.06074 0.07807 0.08115 0.15222 0.15739 0.15874 0.15995 0.16000 0.16000 0.16001 0.16002 0.16010 0.16014 0.16022 0.16030 0.16062 0.16104 0.16167 0.16794 0.17827 0.19173 0.19366 0.22235 0.22797 0.24310 0.24677 0.24849 0.25043 0.25149 0.25286 0.26081 0.26550 0.29324 0.29778 0.30633 0.30794 0.31009 0.31492 0.32211 0.32487 0.32862 0.32925 0.33141 0.33154 0.33274 0.33751 0.33804 0.33912 0.33988 0.34077 0.34170 0.34240 0.34283 0.34342 0.34390 0.34456 0.34583 0.34653 0.36426 0.41084 0.41826 0.45158 0.45738 0.46064 0.47099 0.52121 0.56578 0.72197 1.00299 1.04552 RFO step: Lambda=-7.10676915D-08. 1 2 0.00141703 0.00000091 0.00000074 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.43874 2.85779 2.63312 2.85849 2.61893 2.36892 2.37400 2.90059 2.89063 2.09026 2.89056 2.90119 2.09105 2.69290 2.83924 2.67798 2.83854 2.67653 2.08882 2.08441 2.08650 2.08818 2.08524 2.08644 2.08807 2.08503 2.08741 2.08942 2.08258 2.08478 2.65552 2.06411 2.66406 2.06783 2.66070 2.06606 2.03758 2.04185 1.89142 1.83846 1.86490 1.99339 1.92147 1.94712 1.83083 1.90204 1.86170 1.99492 1.94452 1.92251 2.12764 2.08855 2.06137 2.17387 2.08212 2.02628 2.16145 1.93698 2.18329 2.16833 1.95016 2.16099 1.91686 1.93165 1.92937 1.89011 1.89365 1.90133 1.91590 1.93743 1.93276 1.89082 1.89164 1.89414 1.91617 1.93700 1.93170 1.89383 1.89119 1.89289 1.91129 1.93596 1.93089 1.89184 1.90130 1.89176 2.08483 2.08577 2.11250 2.11701 2.06791 2.09824 2.07606 2.07936 2.12769 2.06506 2.11117 2.10692 1.45721 -2.68572 -0.61287 0.03182 3.11777 2.78577 -1.35402 0.72114 -0.13815 3.09294 3.13269 -1.06447 1.04370 1.08964 -3.10752 -0.99935 -1.11662 0.96941 3.07758 3.13107 1.04113 -1.06409 -1.07879 3.11445 1.00922 1.11405 -0.97590 -3.08112 -3.10458 -1.01100 1.09164 1.09643 -3.09317 -0.99054 -1.09689 0.99670 3.09934 -3.07903 1.11684 -0.98316 -1.03742 -3.12474 1.05845 1.16739 -0.91992 -3.01992 -0.21316 2.97623 3.04443 -0.04937 2.61625 -0.58183 -0.63961 2.44550 0.02680 -3.12870 -3.00317 0.12451 -0.67463 2.55601 2.42054 -0.63200 0.03351 -3.11504 -3.06425 0.07039 3.14147 0.01283 0.01401 -3.11464 0.00521 3.13822 -3.12930 0.00371 3.12573 -0.00730 -0.02883 3.12132 0.00005 0.00000 0.00004 0.00002 0.00002 0.00007 0.00012 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00006 -0.00001 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00005 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00001 -0.00001 0.00001 0.00005 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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-0.00004 -0.00004 0.00039 0.00038 0.00029 0.00027 0.00001 -0.00001 0.00012 0.00009 -0.00019 0.00009 -0.00019 0.00009 0.00002 0.00002 0.00002 0.00003 0.00001 0.00002 0.00004 0.00005 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00004 -0.00005 0.00010 0.00000 0.00003 0.00000 0.00000 0.00002 0.00004 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00005 0.00002 -0.00004 0.00003 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00011 0.00008 -0.00001 0.00004 -0.00004 0.00004 0.00004 0.00005 0.00000 -0.00001 -0.00006 -0.00002 0.00001 -0.00002 0.00000 0.00009 0.00000 -0.00008 -0.00001 0.00006 -0.00003 -0.00003 0.00006 -0.00002 0.00004 -0.00003 -0.00001 -0.00004 0.00002 0.00001 0.00004 0.00000 0.00004 -0.00002 -0.00004 -0.00002 0.00005 0.00002 -0.00006 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00007 0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00002 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0.00004 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00015 0.00010 -0.00002 0.00009 -0.00004 0.00001 0.00003 0.00000 0.00003 0.00001 0.00001 -0.00006 -0.00002 -0.00003 0.00003 0.00007 0.00001 -0.00008 -0.00002 0.00007 -0.00003 0.00002 0.00001 -0.00004 0.00014 -0.00008 -0.00005 -0.00005 0.00003 0.00001 0.00000 0.00002 0.00004 -0.00002 -0.00003 -0.00001 0.00008 0.00005 -0.00010 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00004 -0.00009 0.00007 0.00000 0.00002 -0.00003 0.00001 0.00003 -0.00002 0.00000 -0.00005 0.00002 0.00002 -0.00005 -0.00001 0.00006 -0.00082 -0.00074 -0.00068 -0.00087 -0.00058 -0.00027 -0.00024 -0.00030 0.00011 0.00027 0.00011 0.00009 0.00002 0.00003 0.00001 -0.00006 -0.00002 -0.00004 -0.00012 0.00008 0.00010 0.00006 0.00001 0.00003 -0.00001 0.00003 0.00005 0.00002 -0.00103 -0.00094 -0.00101 -0.00105 -0.00096 -0.00103 -0.00098 -0.00089 -0.00096 -0.00176 -0.00163 -0.00166 -0.00172 -0.00159 -0.00162 -0.00175 -0.00163 -0.00166 -0.00025 -0.00028 -0.00003 -0.00006 0.00107 0.00136 0.00085 0.00114 -0.00004 -0.00008 0.00018 0.00013 -0.00044 -0.00029 -0.00041 -0.00025 0.00009 0.00006 0.00005 0.00002 0.00010 0.00011 0.00014 0.00016 -0.00002 0.00009 0.00002 0.00012 -0.00007 -0.00017 -0.00009 -0.00019 3.43893 2.85780 2.63314 2.85850 2.61898 2.36896 2.37405 2.90058 2.89062 2.09025 2.89056 2.90118 2.09104 2.69289 2.83924 2.67800 2.83858 2.67654 2.08880 2.08445 2.08652 2.08820 2.08525 2.08645 2.08807 2.08504 2.08742 2.08943 2.08260 2.08477 2.65552 2.06411 2.66409 2.06783 2.66069 2.06605 2.03756 2.04183 1.89126 1.83856 1.86488 1.99348 1.92143 1.94713 1.83086 1.90204 1.86172 1.99492 1.94452 1.92244 2.12762 2.08852 2.06140 2.17394 2.08213 2.02620 2.16142 1.93705 2.18326 2.16834 1.95018 2.16095 1.91700 1.93157 1.92932 1.89006 1.89368 1.90134 1.91590 1.93745 1.93280 1.89079 1.89161 1.89414 1.91625 1.93705 1.93160 1.89383 1.89118 1.89285 1.91127 1.93596 1.93093 1.89175 1.90137 1.89176 2.08484 2.08574 2.11252 2.11704 2.06789 2.09824 2.07602 2.07938 2.12772 2.06502 2.11116 2.10698 1.45639 -2.68646 -0.61355 0.03095 3.11719 2.78550 -1.35427 0.72083 -0.13804 3.09320 3.13280 -1.06438 1.04371 1.08967 -3.10750 -0.99941 -1.11664 0.96937 3.07746 3.13115 1.04122 -1.06403 -1.07879 3.11447 1.00922 1.11408 -0.97585 -3.08110 -3.10562 -1.01193 1.09063 1.09537 -3.09413 -0.99157 -1.09787 0.99581 3.09838 -3.08079 1.11520 -0.98482 -1.03914 -3.12633 1.05683 1.16564 -0.92155 -3.02158 -0.21341 2.97595 3.04440 -0.04943 2.61731 -0.58047 -0.63876 2.44664 0.02676 -3.12878 -3.00299 0.12465 -0.67508 2.55572 2.42013 -0.63225 0.03360 -3.11498 -3.06419 0.07040 3.14157 0.01294 0.01415 -3.11448 0.00520 3.13831 -3.12928 0.00383 3.12566 -0.00747 -0.02892 3.12114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000017 0.006705 0.001417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.038173e-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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 18 6 10 7 11 10 11 12 13 20 14 15 21 9 10 16 11 17 22 23 24 25 26 27 28 29 30 31 32 33 18 34 19 35 19 36 1.8197 1.5123 1.3934 1.5126 1.3859 1.2536 1.2563 1.5349 1.5297 1.1061 1.5296 1.5352 1.1065 1.425 1.5025 1.4171 1.5021 1.4164 1.1054 1.103 1.1041 1.105 1.1035 1.1041 1.105 1.1034 1.1046 1.1057 1.1021 1.1032 1.4052 1.0923 1.4098 1.0942 1.408 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 6 7 2 2 2 12 12 13 3 3 3 14 14 15 9 9 10 8 8 11 2 2 4 3 3 5 6 6 6 22 22 23 6 6 6 25 25 26 7 7 7 28 28 29 7 7 7 31 31 32 8 8 18 9 9 19 1 1 16 17 17 18 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 11 12 13 20 13 20 20 14 15 21 15 21 21 10 16 16 11 17 17 4 8 8 5 9 9 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 18 34 34 19 35 35 16 19 19 18 36 36 116.745 116.9892 108.3701 105.3361 106.8507 114.2127 110.0921 111.5615 104.8991 108.9788 106.6674 114.3002 111.4125 110.1515 121.905 119.6649 118.1076 124.5536 119.2968 116.0973 123.8418 110.9806 125.0935 124.236 111.7362 123.8157 109.8277 110.6751 110.5446 108.2954 108.4982 108.9383 109.7732 111.0067 110.7392 108.3359 108.3829 108.5264 109.7883 110.9819 110.6782 108.5082 108.3572 108.4544 109.5091 110.9223 110.6321 108.3944 108.9365 108.3899 119.4517 119.506 121.0374 121.2959 118.4828 120.2201 118.9497 119.1383 121.9079 118.3194 120.9612 120.7175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 6 6 11 11 11 7 7 2 2 2 13 13 13 20 20 20 2 2 2 12 12 12 20 20 20 3 3 3 15 15 15 21 21 21 3 3 3 14 14 14 21 21 21 10 10 16 16 9 9 16 16 9 9 10 10 8 8 17 17 8 8 11 11 8 8 34 34 9 9 35 35 1 1 16 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 6 6 6 10 10 7 7 7 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 12 13 20 4 8 14 15 21 5 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 17 11 17 2 4 2 4 18 34 18 34 3 5 3 5 19 35 19 35 1 19 1 19 18 36 18 36 17 36 17 83.4921 -153.8805 -35.1147 1.8232 178.6352 159.6127 -77.5799 41.318 -7.9155 177.2121 179.4896 -60.9896 59.7996 62.4316 -178.0476 -57.2584 -63.9777 55.5431 176.3323 179.3974 59.6523 -60.968 -61.8103 178.4446 57.8243 63.8303 -55.9148 -176.5351 -177.8796 -57.9259 62.5463 62.8205 -177.2257 -56.7535 -62.847 57.1067 177.5789 -176.4155 63.99 -56.3309 -59.4397 -179.0342 60.6449 66.8867 -52.7078 -173.0287 -12.2133 170.5253 174.4329 -2.8285 149.8999 -33.3364 -36.6469 140.1168 1.5355 -179.2614 -172.0691 7.1341 -38.6537 146.4485 138.6869 -36.2109 1.9201 -178.4787 -175.5685 4.0328 179.9931 0.7349 0.8025 -178.4557 0.2987 179.8069 -179.2957 0.2125 179.0913 -0.4181 -1.6519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.60039999999987 AuxInfo=1/0/N:14,15,12,13,19,17,16,7,6,18,9,8,11,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36ClOOO1O1CCC3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;;s8;s2s4s8;s3s5s9;s6;s6;s7;s7;s8;s9;s1s16;s17s18;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.324864 0.000000 6.607429 3.484921 0.000000 6.134537 2.262782 2.944583 0.000000 6.767600 5.173805 2.264048 3.991559 0.000000 6.689873 1.486020 4.253139 2.744731 6.126290 0.000000 8.088325 4.524117 1.489469 3.672729 2.755466 4.901386 0.000000 3.987172 2.331379 2.864654 2.439314 3.597774 3.736473 4.271766 0.000000 4.498590 3.488142 2.339362 3.145997 2.423820 4.807356 3.739525 1.403768 0.000000 5.175484 1.365266 2.767089 1.209615 4.049404 2.449109 3.874335 1.498878 2.532331 0.000000 5.991929 4.026274 1.364345 3.173051 1.208994 5.053135 2.450814 2.544157 1.494633 2.994074 0.000000 7.572116 2.393760 4.061968 3.577431 6.219961 1.517777 4.431714 4.436390 5.212442 3.288262 5.170438 0.000000 6.696098 2.357444 5.637444 3.954941 7.447827 1.518244 6.390580 4.580196 5.829424 3.521719 6.333342 2.550466 0.000000 8.631197 4.528596 2.333094 4.292777 4.153457 4.616037 1.518249 4.913038 4.636665 4.327938 3.619421 3.707769 6.040225 0.000000 8.538052 4.716248 2.422452 3.228111 3.150988 4.870469 1.515751 4.588525 4.263273 3.891445 3.038289 4.668782 6.377773 2.552480 0.000000 2.690320 2.839661 4.208696 3.492829 4.798982 4.274357 5.645983 1.400437 2.431174 2.489851 3.820333 5.160578 4.681350 6.182950 5.975959 0.000000 3.985830 4.648793 3.509533 4.482005 2.977940 6.056493 4.840912 2.431414 1.403963 3.815475 2.475708 6.464223 6.931782 5.754324 5.475873 2.810435 0.000000 1.720842 4.171200 4.927775 4.715680 5.073373 5.631705 6.401365 2.406654 2.777765 3.770401 4.271268 6.407170 5.994223 7.033712 6.869085 1.397173 2.404484 0.000000 2.693276 4.933219 4.672679 5.136206 4.346474 6.412518 6.088324 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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 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 0.74381 1.22404 0.97440 1.00980 1.08876 0.92422 1.78354 1.80334 1.80209 0.22821 0.22681 0.22755 0.68651 0.93628 0.91321 0.52697 0.94026 0.95556 1.13237 0.85928 0.94890 0.89777 1.20761 1.03166 1.19711 0.41962 0.19582 0.36899 1.13236 0.85929 0.94620 0.90248 1.02984 1.20011 1.20928 0.21700 0.36983 0.41391 1.13243 0.85922 0.96993 0.85151 1.06573 1.26221 1.08810 0.28393 0.42242 0.28468 1.13244 0.85922 0.97207 0.84250 1.26421 1.08619 1.06249 0.37446 0.27788 0.33392 1.17447 0.81407 0.75084 0.53395 0.85736 0.72013 0.96331 0.03991 0.00581 0.10665 1.17449 0.81407 0.75399 0.51957 0.65334 0.96012 0.91980 0.01917 0.10956 0.03164 1.17430 0.81372 0.75685 0.44869 0.92253 0.90877 0.79322 -0.12358 -0.14042 0.19865 1.17428 0.81376 0.75258 0.46759 0.90355 0.92391 0.80455 -0.01994 -0.17733 0.20647 1.17449 0.81373 0.80257 0.25057 0.82562 0.86224 0.80693 0.12803 0.09702 0.09233 1.17447 0.81371 0.80090 0.23261 0.91732 0.81338 0.77244 0.07389 0.11816 0.13176 1.17420 0.81423 0.72714 0.68727 0.90406 0.93296 0.89431 0.17524 0.20995 0.16282 1.17421 0.81430 0.72796 0.68057 0.89809 0.89935 0.93397 0.17494 0.16373 0.23004 1.17420 0.81421 0.72591 0.70109 0.92874 0.90623 0.89528 0.21133 0.17629 0.17352 1.17417 0.81430 0.72437 0.69525 0.93367 0.93365 0.87603 0.21553 0.22910 0.13609 1.17433 0.81394 0.75119 0.53855 0.91545 0.94431 0.77538 0.02936 0.16527 0.21207 1.17437 0.81397 0.75541 0.54950 0.92259 0.94817 0.75011 0.06085 0.16708 0.22628 1.17438 0.81394 0.75642 0.59975 0.80264 0.96618 0.82873 -0.05650 0.01168 0.24628 1.17435 0.81405 0.75367 0.51119 0.93483 0.92082 0.77455 0.06084 0.04697 0.22062 0.50778 0.25194 0.51215 0.25116 0.51178 0.27161 0.51570 0.25427 0.50978 0.25958 0.51156 0.27411 0.51255 0.25658 0.50960 0.25829 0.51238 0.27519 0.51190 0.25341 0.51557 0.26849 0.51271 0.27106 0.50997 0.23579 0.50317 0.22456 0.50927 0.21351 0.51147 0.21776 0.51225 0.22431 -0.6932 -2.4173 -2.3239 3.4241 -114.1070 -109.0092 -124.2245 5.8688 5.0194 -2.3814 1.6733 6.7710 -8.4443 5.8688 5.0194 -2.3814 -118.9863 -54.6513 26.3361 6.5118 -8.3185 4.9036 -22.2611 -10.9291 -10.4615 0.2828 -4613.6127 -2782.3112 -557.5771 -309.1896 -23.3741 -151.0034 -202.6924 -33.9897 -161.6973 -1237.6421 -877.4059 -605.6386 -74.4269 9.6122 -107.1660 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.60039999999987 AuxInfo=1/0/N:14,15,12,13,19,17,16,7,6,18,9,8,11,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36ClOOO1O1CCC3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;;s8;s2s4s8;s3s5s9;s6;s6;s7;s7;s8;s9;s1s16;s17s18;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.330694 0.000000 6.774212 3.908125 0.000000 6.336070 2.336343 2.865682 0.000000 6.890001 5.492465 2.336214 3.957978 0.000000 6.712972 1.512278 4.715924 2.789521 6.461672 0.000000 8.279129 5.074911 1.512648 3.740558 2.801059 5.563243 0.000000 4.109183 2.387067 2.940648 2.448366 3.683142 3.794976 4.409128 0.000000 4.633202 3.669696 2.391401 3.049683 2.436151 4.979311 3.798733 1.425020 0.000000 5.279545 1.393387 2.922721 1.253581 4.195864 2.474887 4.148844 1.502460 2.559531 0.000000 6.128578 4.309277 1.385880 3.063223 1.256267 5.342305 2.472146 2.591342 1.502090 3.082885 0.000000 7.724895 2.471047 4.453793 3.307039 6.530032 1.534925 4.989687 4.473153 5.402785 3.184325 5.426574 0.000000 6.797129 2.418770 6.106122 4.183289 7.820125 1.529653 7.032881 4.747161 6.078455 3.673171 6.665460 2.573267 0.000000 8.895955 5.306299 2.411982 4.508513 4.208975 5.606084 1.529618 5.139579 4.768981 4.739176 3.682126 4.667383 6.978776 0.000000 8.906181 5.266073 2.481043 3.434423 3.270456 5.471658 1.535243 4.859631 4.420388 4.268511 3.136209 4.986853 7.000078 2.574775 0.000000 2.785951 2.787324 4.286092 3.597083 4.868396 4.257775 5.781463 1.417127 2.457210 2.504370 3.866484 5.180859 4.786083 6.409673 6.274704 0.000000 4.097453 4.816066 3.563143 4.401745 2.922587 6.224016 4.864007 2.451947 1.416359 3.839428 2.476713 6.722373 7.175779 5.842213 5.595649 2.820128 0.000000 1.819703 4.179235 5.002568 4.786546 5.100932 5.659687 6.496778 2.437470 2.813582 3.794118 4.310089 6.531421 6.124398 7.207390 7.122710 1.405241 2.419309 0.000000 2.790844 5.039949 4.742947 5.134519 4.320528 6.527443 6.140364 2.846530 2.463314 4.340478 3.795257 7.224503 7.214155 6.994368 6.861492 2.459402 1.409758 1.407981 0.000000 7.092496 2.116665 4.859242 2.428190 6.355969 1.106116 5.597306 4.002617 5.102615 2.562307 5.361146 2.178527 2.192472 5.847347 5.216357 4.581717 6.382540 5.972972 6.767874 0.000000 8.575397 5.967131 2.114869 4.583843 2.477627 6.584880 1.106537 4.939567 4.038443 4.949015 2.594007 6.069865 8.040600 2.190893 2.179881 6.270300 4.843147 6.780163 6.197982 6.609642 0.000000 8.716638 3.438151 5.372707 4.087493 7.423747 2.174578 5.708731 5.516111 6.442196 4.153967 6.381807 1.105358 2.849943 5.291185 5.516693 6.204946 7.784336 7.576491 8.297384 2.540850 6.811114 0.000000 7.874938 2.729997 3.595776 2.798960 5.685858 2.183616 3.955625 4.218713 4.901817 2.943590 4.661661 1.103021 3.521401 3.689181 3.907313 5.187901 6.277375 6.484073 6.975942 2.498210 5.051764 1.789957 0.000000 7.590706 2.718670 4.634695 4.015092 6.838836 2.182797 5.241685 4.644366 5.562432 3.608139 5.671273 1.104129 2.820682 4.696947 5.533512 5.216807 6.786750 6.490304 7.205611 3.097209 6.271121 1.793142 1.796185 0.000000 7.872116 3.398111 6.855910 4.853437 8.624860 2.168996 7.624098 5.749860 7.041214 4.555168 7.504434 2.842840 1.105017 7.480348 7.452840 5.866258 8.195147 7.214652 8.288570 2.555776 8.677774 2.673862 3.848904 3.189888 0.000000 6.275022 2.660176 6.521385 4.358646 7.985246 2.183489 7.567730 4.708573 6.104621 3.795529 6.868661 3.525704 1.103462 7.694057 7.493003 4.513204 7.085810 5.785113 6.968932 2.523597 8.523317 3.855871 4.351788 3.826078 1.790495 0.000000 6.618118 2.667719 6.263899 4.773961 8.098230 2.180592 7.245356 4.909105 6.228224 4.050912 6.883635 2.826592 1.104096 7.035491 7.430092 4.811387 7.239185 6.066177 7.189027 3.108128 8.224469 3.207061 3.826453 2.624638 1.791539 1.791893 0.000000 9.986130 6.308860 3.392869 5.373734 4.879786 6.464629 2.169114 6.199372 5.769184 5.740681 4.563037 5.412971 7.842604 1.104958 2.852794 7.494614 6.806351 8.282035 8.011082 6.636643 2.547543 5.877051 4.414449 5.481472 8.245901 8.602923 7.929754 0.000000 8.622093 5.509414 2.636599 5.058245 4.404625 5.990320 2.183061 5.186741 4.754689 5.034234 3.822736 5.077206 7.256960 1.103351 3.526224 6.333927 5.659414 6.999770 6.737917 6.391020 2.528349 5.796965 4.232907 4.879677 7.843045 7.966238 7.155987 1.792299 0.000000 8.778295 4.655430 2.672369 4.098265 4.783785 4.741416 2.180176 4.974584 4.916767 4.309743 4.046518 3.660617 6.075098 1.104607 2.819615 6.193641 6.127138 7.159145 7.162199 5.033766 3.107398 4.222282 2.709947 3.705418 6.498924 6.866195 6.139999 1.791615 1.791408 0.000000 9.998745 6.250334 3.442510 4.458108 4.093527 6.310096 2.171004 5.957395 5.482087 5.328652 4.131685 5.659115 7.827851 2.823676 1.105675 7.372044 6.604193 8.210299 7.904116 6.033399 2.557285 6.041054 4.562663 6.199127 8.180833 8.387007 8.260770 2.654736 3.840213 3.155713 0.000000 8.688335 5.504731 2.770242 3.405271 2.747594 5.837560 2.186290 4.761151 4.185449 4.324290 2.910554 5.619491 7.353762 3.523851 1.102051 6.154584 5.251289 6.898032 6.538848 5.452173 2.485769 6.192050 4.600326 6.235941 7.859556 7.700136 7.861028 3.844346 4.354276 3.834048 1.790545 0.000000 8.732471 4.569596 2.703927 2.792805 3.922939 4.552975 2.183499 4.624482 4.518498 3.725026 3.499726 4.062151 6.075268 2.849274 1.103217 5.996450 5.833835 7.015844 6.973856 4.239990 3.096471 4.512546 3.004876 4.735159 6.449805 6.602438 6.574301 3.245329 3.840975 2.647835 1.797583 1.788499 0.000000 2.923918 2.463615 4.985151 3.832250 5.816083 3.796505 6.441265 2.173951 3.445074 2.692795 4.757211 4.901205 4.013548 6.934455 6.837003 1.092283 3.912366 2.179584 3.449522 4.193719 7.052886 5.850327 5.134070 4.922221 5.098793 3.615315 4.014463 8.018272 6.898069 6.556446 7.921714 6.789750 6.399226 0.000000 4.967060 5.777437 3.829030 5.102080 2.617434 7.133855 4.898036 3.435861 2.163719 4.714028 2.628863 7.512215 8.170649 5.961489 5.680761 3.914274 1.094248 3.418012 2.176620 7.248271 4.629517 8.559268 6.954399 7.583747 9.165919 8.123268 8.243354 6.824964 5.746519 6.428248 6.595801 5.261093 6.113029 5.006491 0.000000 2.925522 6.104773 5.673457 6.203415 4.998100 7.598258 7.008349 3.939765 3.456311 5.432279 4.659306 8.299905 8.225012 7.873695 7.775714 3.447929 2.183716 2.179533 1.093310 7.843170 6.943382 9.377210 8.053912 8.242150 9.308902 7.933999 8.159017 8.860902 7.546681 8.118484 8.787869 7.404040 7.965728 4.350459 2.522996 0.000000 0.3794261 0.2425375 0.1604361 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= 225 225 225 225 225 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 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= 11628 NPrTT= 58419 LenC2= 10272 LenP2D= 32452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.80D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1303.03286201174 -1302.99649437522 0.036367636522 -1303.27207590863 -0.275581533412 -1302.53167755573 0.740398352898 -1303.43248239983 -0.900804844098 -1303.49133387640 -0.058851476569 -1303.49330249120 -0.001968614806 -1303.49337422851 -0.000071737304 -1303.49339493813 -0.000020709623 -1303.49339898103 -0.000004042899 -1303.49349856788 -0.000099586852 -1303.49349863711 -0.000000069230 -1303.49349871240 -0.000000075288 -1303.49349906082 -0.000000348419 -1303.49349909820 -0.000000037385 -1303.49349909896 -0.000000000754 -1303.49349909904 -0.000000000087 -1303.49349909905 -0.000000000007 -1303.49349909908 -0.000000000026 -1303.49349910 19 1.299293945437e+03 -6.286800335136e+03 2.072213303411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.72730636e-01 -9.51039499e-01 -9.14274626e-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 17 8 8 8 8 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 0.045990370 -0.006373957 -0.003478149 0.011059711 -0.002765562 -0.013868809 0.004231777 -0.014112173 -0.011231911 -0.042407389 0.000485611 0.053039252 -0.023343568 0.057062054 0.033633670 0.002203972 -0.003602292 0.002621170 0.000740041 0.001044775 -0.006640846 -0.005426611 -0.006329230 0.000525572 -0.007273244 0.009334186 0.004969795 0.036588238 0.009586957 -0.034836961 0.027364260 -0.038778807 -0.023669117 -0.009161584 0.003920551 -0.003216371 0.003844442 -0.008267865 0.000253981 -0.004866981 -0.004069356 -0.005740557 -0.000191177 -0.001929164 0.014974836 0.001101517 -0.005186878 -0.000510386 -0.002555100 0.008469087 0.001180457 -0.024237245 0.001790965 0.002340018 0.001627177 0.008789644 -0.001267112 0.001536035 -0.000612319 -0.005706984 -0.002042500 -0.004360023 0.000975630 -0.003406098 -0.006058143 0.000983699 0.005509722 -0.007726542 0.002071235 0.004320549 -0.000410890 -0.002602540 -0.003481594 -0.005148636 0.000090692 0.001648405 0.000085887 0.004783440 -0.000609152 0.002351821 -0.003886614 -0.006478859 -0.000089799 0.000425441 0.001120621 0.003127801 -0.003264873 -0.005709849 0.007521282 0.001895674 -0.007642334 -0.000565035 -0.002149263 -0.000330086 0.002620838 0.000852849 -0.000756166 -0.000309968 -0.003339173 0.000037276 0.000433496 0.000104481 -0.000614249 -0.000556838 0.000116837 0.001609672 0.000628523 -0.000429067 0.057062054 0.013600306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1303.51901716410 -1303.51903321692 -0.000016052815 -1303.51903298657 0.000000230346 -1303.51903325298 -0.000000266409 -1303.51903326372 -0.000000010741 -1303.51903326584 -0.000000002120 -1303.51903326604 -0.000000000197 -1303.51903326608 -0.000000000039 -1303.51903326606 0.000000000019 -1303.51903327 9 1.298171570893e+03 -6.201095499432e+03 2.030177498601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.715268 -18.809697 -18.802244 -18.766042 -18.759590 -10.038477 -10.032591 -9.985634 -9.970450 -9.962863 -9.953035 -9.947617 -9.938984 -9.938372 -9.935717 -9.899389 -9.897060 -9.893501 -9.883877 -9.194268 -7.020079 -7.006352 -7.005841 -1.012292 -1.004988 -0.935400 -0.928322 -0.829197 -0.783863 -0.737156 -0.726450 -0.711761 -0.695964 -0.635512 -0.625992 -0.619653 -0.593756 -0.568403 -0.545727 -0.514306 -0.498619 -0.487743 -0.468916 -0.448218 -0.431140 -0.420970 -0.415407 -0.411506 -0.408417 -0.404006 -0.398699 -0.387889 -0.377447 -0.366414 -0.364751 -0.360323 -0.355183 -0.352102 -0.347523 -0.343392 -0.342386 -0.325685 -0.323738 -0.316655 -0.314887 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0.927868 0.942817 0.950813 0.959296 0.961325 0.985473 0.994116 1.004674 1.015365 1.025513 1.042386 1.048077 1.055080 1.079871 1.091008 1.104618 1.119620 1.123732 1.130440 1.155349 1.168188 1.190196 1.220337 1.232274 1.244417 1.259651 1.278284 1.288147 1.295050 1.315709 1.420842 1.661078 1.701437 1.723102 1.820382 5.863964 5.896088 5.898553 8.805219 22.255852 22.459096 22.471001 22.487687 22.544057 22.555356 22.591666 22.615805 22.623781 22.631768 22.634980 22.672722 22.683663 22.765589 41.506263 41.517103 41.542124 41.585788 217.708153 137.016871 29.115536 29.115339 29.116575 29.117017 15.955586 15.955539 15.956127 15.960793 15.960866 15.952936 15.952810 15.954508 15.953274 15.954169 15.956140 15.956127 15.956047 15.956060 21.398118 20.479013 20.497515 20.497747 2.468039 2.487794 2.799311 2.803701 1.816080 2.284838 1.565418 1.634761 1.632364 1.981242 1.367961 1.367883 1.732028 1.730802 1.605600 1.701826 1.458057 1.535678 1.503203 1.593839 1.426296 1.712464 1.334070 1.579421 1.512446 1.860050 1.458144 1.314160 1.756529 1.310888 1.460682 1.547185 1.347648 1.193412 1.212149 1.408313 1.394191 1.329780 1.375894 1.463592 1.523663 1.302441 1.862476 1.779502 1.808975 2.394732 2.172124 1.487279 2.277302 1.997636 2.390274 2.286926 1.885568 1.696076 2.314738 2.416494 2.146536 2.265103 2.306114 1.235232 1.218145 1.876564 1.282138 1.136344 1.393732 1.099195 1.185985 1.246996 1.336847 1.498463 1.074715 1.160108 1.273160 1.264193 1.153579 1.607436 1.416294 1.057510 1.404932 1.224049 1.150849 1.191749 1.507471 1.355247 1.363951 1.965208 1.648112 1.469836 2.018838 1.791754 1.467409 1.629811 1.454540 1.559231 1.458112 1.626684 1.729318 1.490472 1.470680 1.529866 1.510393 1.253594 1.730968 1.663565 1.517161 1.893657 1.699232 1.632135 2.153087 2.191591 1.839259 1.705390 1.778598 1.933682 2.086606 2.284934 2.200261 2.142748 2.206064 2.390672 2.434459 2.237787 2.181996 2.321816 2.582072 2.592665 2.124354 1.743361 2.218987 2.548541 2.729876 2.857588 2.230710 2.830022 2.609721 2.561312 2.911072 2.363730 2.681804 2.467968 2.559303 2.643430 2.820047 2.624827 2.678481 2.692520 2.716296 2.892493 2.772201 2.868065 2.749893 2.930862 2.870455 3.042378 2.828776 2.951973 2.931055 2.893837 2.926412 2.884954 2.773438 2.932259 2.851243 2.748431 2.658972 2.719640 2.980253 2.707045 2.850277 2.974906 2.882433 2.743335 2.778902 3.040097 2.888222 2.617488 3.100811 2.987628 2.893800 2.794583 2.793650 2.985406 5.088670 5.177812 5.187102 5.446175 16.518299 16.514665 16.580358 34.865219 57.409179 57.408008 57.413957 57.413240 57.401078 57.404428 57.401143 57.374145 57.389643 57.382883 57.394997 57.397507 57.396868 57.384581 105.849318 105.849590 105.842650 105.837381 561.932476 1.298171570893D+03 PT4879.800S 2018-01-16T10:56:53.000+01:00 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 Cl O O O O 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 0.004619 -0.259127 -0.280299 -0.220146 -0.205368 0.033492 0.044253 0.247272 0.150565 0.146477 0.151338 -0.682183 -0.697153 -0.706785 -0.732159 -0.319851 -0.368310 -0.143509 -0.211892 0.240276 0.236696 0.216611 0.230030 0.230639 0.214326 0.230867 0.232106 0.212426 0.234687 0.215937 0.216225 0.254241 0.272276 0.277215 0.270773 0.263438 0.00000 -10.03848 -10.03259 -9.98563 -9.97045 -9.96286 -9.95303 -9.94762 -9.93898 -9.93837 -9.93572 -9.89939 -9.89706 -9.89350 -9.88388 -9.19427 -7.02008 -7.00635 -7.00584 -1.01229 -1.00499 -0.93540 -0.92832 -0.82920 -0.78386 -0.73716 -0.72645 -0.71176 -0.69596 -0.63551 -0.62599 -0.61965 -0.59376 -0.56840 -0.54573 -0.51431 -0.49862 -0.48774 -0.46892 -0.44822 -0.43114 -0.42097 -0.41541 -0.41151 -0.40842 -0.40401 -0.39870 -0.38789 -0.37745 -0.36641 -0.36475 -0.36032 -0.35518 -0.35210 -0.34752 -0.34339 -0.34239 -0.32568 -0.32374 -0.31666 -0.31489 -0.30041 -0.29711 -0.28782 -0.28068 -0.26438 -0.25648 -0.25027 -0.24288 -0.23305 -0.22555 -0.10164 -0.07635 -0.03299 -0.02356 -0.01339 0.04886 0.05657 0.06717 0.08118 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5.86396 5.89609 5.89855 8.80522 22.25585 22.45910 22.47100 22.48769 22.54406 22.55536 22.59167 22.61581 22.62378 22.63177 22.63498 22.67272 22.68366 22.76559 41.50626 41.51710 41.54212 41.58579 217.70815 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71527 -18.80970 -18.80224 -18.76604 -18.75959 -10.03848 -10.03259 -9.98563 -9.97045 -9.96286 -9.95303 -9.94762 -9.93898 -9.93837 -9.93572 -9.89939 -9.89706 -9.89350 -9.88388 -9.19427 -7.02008 -7.00635 -7.00584 -1.01229 -1.00499 -0.93540 -0.92832 -0.82920 -0.78386 -0.73716 -0.72645 -0.71176 -0.69596 -0.63551 -0.62599 -0.61965 -0.59376 -0.56840 -0.54573 -0.51431 -0.49862 -0.48774 -0.46892 -0.44822 -0.43114 -0.42097 -0.41541 -0.41151 -0.40842 -0.40401 -0.39870 -0.38789 -0.37745 -0.36641 -0.36475 -0.36032 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6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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 0.74384 1.22401 0.97470 1.01018 1.08984 0.92815 1.78233 1.80320 1.80192 0.22886 0.22716 0.22786 0.66385 0.93027 0.90751 0.57101 0.96075 0.96695 1.13242 0.85925 0.94972 0.91468 1.20852 0.99467 1.20653 0.42386 0.18561 0.41034 1.13242 0.85924 0.95027 0.91249 1.01600 1.20593 1.18931 0.21916 0.39624 0.39699 1.13253 0.85913 0.97411 0.87121 1.04298 1.28806 1.04485 0.27254 0.44021 0.31119 1.13253 0.85915 0.97454 0.86553 1.27129 1.04582 1.05763 0.40614 0.29243 0.34248 1.17452 0.81407 0.75169 0.53532 0.85843 0.69918 0.96187 0.03179 0.00823 0.12024 1.17452 0.81407 0.75212 0.53639 0.64249 0.96413 0.91093 0.02464 0.11516 0.02572 1.17435 0.81376 0.75354 0.49460 0.91080 0.90064 0.79086 -0.11914 -0.11055 0.20944 1.17433 0.81378 0.75241 0.48669 0.89722 0.92002 0.79014 -0.04979 -0.17440 0.20476 1.17458 0.81378 0.79952 0.27673 0.82115 0.85388 0.77760 0.11443 0.08036 0.11399 1.17458 0.81377 0.80057 0.27265 0.89659 0.79484 0.76357 0.06500 0.11867 0.12932 1.17423 0.81432 0.72678 0.68717 0.88338 0.93084 0.90414 0.15862 0.21745 0.18433 1.17423 0.81432 0.72637 0.69195 0.89741 0.89209 0.92949 0.17326 0.16301 0.22263 1.17423 0.81430 0.72621 0.69577 0.91878 0.91795 0.88128 0.20053 0.20762 0.15507 1.17422 0.81433 0.72698 0.68601 0.91404 0.92212 0.88483 0.18579 0.21053 0.15842 1.17436 0.81394 0.75267 0.55653 0.90747 0.95145 0.76106 0.03570 0.14287 0.21074 1.17440 0.81398 0.75619 0.56112 0.91305 0.95032 0.74341 0.06195 0.16588 0.22431 1.17451 0.81394 0.75157 0.64511 0.76027 0.95630 0.81579 -0.04063 -0.02522 0.24515 1.17439 0.81407 0.75531 0.52500 0.92655 0.92341 0.76484 0.05874 0.05405 0.21961 0.51281 0.25306 0.51350 0.25388 0.50771 0.27832 0.50945 0.24218 0.50791 0.26790 0.50762 0.28064 0.50925 0.25983 0.50819 0.26533 0.50798 0.28191 0.50917 0.25766 0.50903 0.27088 0.50803 0.28644 0.50867 0.23515 0.50700 0.25744 0.50728 0.20323 0.50997 0.21364 0.51037 0.22442 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 O O O O 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 -0.042392 -0.285587 -0.278059 -0.236821 -0.247552 0.044658 0.039831 0.181706 0.184829 0.173969 0.170443 -0.681267 -0.684759 -0.691745 -0.677279 -0.306790 -0.364603 -0.096785 -0.215963 0.234131 0.232618 0.213966 0.248366 0.224193 0.211745 0.230913 0.226482 0.210110 0.233178 0.220086 0.205537 0.256182 0.235563 0.289498 0.276392 0.265207 0.00000 -3.92056135e-01 -9.72069548e-01 -8.31133866e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9965 -2.4708 -2.1125 3.4001 -115.0153 -106.1650 -124.4652 3.9506 6.2647 -2.5016 0.1998 9.0502 -9.2500 3.9506 6.2647 -2.5016 -146.5529 -66.8073 37.6328 5.0069 -1.4749 8.3008 -24.5959 -13.0614 -3.0630 6.2428 -4889.6965 -3041.9399 -524.9652 -244.7531 28.4820 -36.8385 -189.8210 -1.4182 -161.5050 -1338.2669 -927.8594 -666.3276 -68.4816 32.6051 -70.0456 0 -1303.5190333 4.1E-9 2.2E-5 0.1485759,6.7285828,-6.8771587,2.9371801,4.6576715,-1.8598458 C01 [X(C14H17Cl1O4)] -0.3920561 -0.9720695 -0.8311339 @ 0.000046206 -0.000014918 -0.000006996 -0.000017052 -0.000016601 -0.000027936 -0.000001489 -0.000011564 0.000002012 -0.000073511 0.000005481 0.000021442 -0.000029542 0.000098289 0.000062866 0.000023413 0.000003832 -0.000009080 0.000009054 -0.000006653 -0.000001683 -0.000033418 0.000043142 -0.000003720 0.000011169 -0.000055226 -0.000008840 0.000076682 -0.000006906 -0.000003718 0.000026716 -0.000080352 -0.000034362 0.000001655 -0.000029436 0.000017056 -0.000014143 0.000000383 0.000015042 -0.000027758 0.000009873 0.000008292 -0.000005857 0.000001443 -0.000020920 0.000005945 0.000001529 0.000005176 0.000005080 0.000026066 0.000006050 -0.000019844 0.000003532 0.000008773 0.000008008 0.000011360 -0.000004295 0.000000058 0.000001175 -0.000006784 -0.000004253 -0.000010995 -0.000002903 -0.000007715 0.000012784 -0.000006195 -0.000005814 0.000004410 0.000003207 0.000010341 0.000005944 -0.000012224 0.000001809 -0.000009859 -0.000006426 0.000006293 -0.000004399 0.000001360 0.000003974 0.000003715 -0.000010815 -0.000001518 0.000001501 -0.000008494 0.000006688 0.000004284 -0.000011955 0.000004047 0.000001565 -0.000001336 -0.000001339 0.000007563 0.000005349 0.000001194 0.000001121 0.000017218 0.000002304 -0.000002531 -0.000006020 0.000001705 -0.000000492 0.000004941 -0.000003641 -0.000004212 0.000002633 -0.000005451 0.000005153 0.000013284 267.60039999999987 AuxInfo=1/0/N:14,15,12,13,19,17,16,7,6,18,9,8,11,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36ClOOO1O1CCC3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;;s8;s2s4s8;s3s5s9;s6;s6;s7;s7;s8;s9;s1s16;s17s18;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000241310 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H17ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.60039999999987 0 1 AuxInfo=1/0/N:14,15,12,13,19,17,16,7,6,18,9,8,11,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36ClOOO1O1CCC3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;;s8;s2s4s8;s3s5s9;s6;s6;s7;s7;s8;s9;s1s16;s17s18;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26192.inp" -scrdir="/scratch/" chk=000241310-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241310 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 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000186 0.000049 0.096750 0.028626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.363614e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1569.2273961205 232 536 232 75 75 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 0 267.60039999999987 AuxInfo=1/0/N:14,15,12,13,19,17,16,7,6,18,9,8,11,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36ClOOO1O1CCC3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;;s8;s2s4s8;s3s5s9;s6;s6;s7;s7;s8;s9;s1s16;s17s18;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.330694 0.000000 6.774213 3.908125 0.000000 6.336071 2.336343 2.865682 0.000000 6.890002 5.492466 2.336214 3.957978 0.000000 6.712972 1.512277 4.715924 2.789521 6.461672 0.000000 8.279130 5.074911 1.512648 3.740558 2.801059 5.563243 0.000000 4.109183 2.387066 2.940648 2.448365 3.683142 3.794976 4.409129 0.000000 4.633202 3.669696 2.391401 3.049683 2.436151 4.979311 3.798733 1.425021 0.000000 5.279545 1.393387 2.922720 1.253581 4.195865 2.474887 4.148844 1.502460 2.559530 0.000000 6.128579 4.309278 1.385880 3.063223 1.256267 5.342305 2.472146 2.591342 1.502091 3.082885 0.000000 7.724895 2.471046 4.453793 3.307039 6.530032 1.534925 4.989688 4.473153 5.402785 3.184325 5.426574 0.000000 6.797128 2.418769 6.106122 4.183289 7.820125 1.529653 7.032881 4.747160 6.078454 3.673171 6.665460 2.573266 0.000000 8.895955 5.306299 2.411981 4.508513 4.208975 5.606084 1.529617 5.139579 4.768981 4.739176 3.682126 4.667383 6.978776 0.000000 8.906181 5.266073 2.481042 3.434423 3.270456 5.471658 1.535243 4.859631 4.420388 4.268511 3.136208 4.986854 7.000078 2.574775 0.000000 2.785952 2.787324 4.286093 3.597083 4.868397 4.257775 5.781464 1.417128 2.457210 2.504370 3.866485 5.180859 4.786083 6.409673 6.274704 0.000000 4.097453 4.816066 3.563143 4.401744 2.922587 6.224016 4.864007 2.451947 1.416358 3.839428 2.476713 6.722373 7.175779 5.842212 5.595649 2.820128 0.000000 1.819704 4.179236 5.002568 4.786545 5.100932 5.659687 6.496778 2.437469 2.813581 3.794118 4.310089 6.531421 6.124398 7.207389 7.122710 1.405241 2.419309 0.000000 2.790844 5.039950 4.742948 5.134519 4.320529 6.527443 6.140364 2.846531 2.463314 4.340478 3.795258 7.224503 7.214155 6.994368 6.861492 2.459403 1.409758 1.407980 0.000000 7.092497 2.116665 4.859243 2.428191 6.355970 1.106116 5.597307 4.002617 5.102615 2.562307 5.361147 2.178527 2.192471 5.847347 5.216357 4.581718 6.382540 5.972972 6.767875 0.000000 8.575397 5.967130 2.114869 4.583842 2.477627 6.584879 1.106536 4.939567 4.038443 4.949014 2.594006 6.069865 8.040599 2.190892 2.179881 6.270300 4.843147 6.780162 6.197982 6.609642 0.000000 8.716639 3.438151 5.372707 4.087493 7.423747 2.174578 5.708731 5.516111 6.442196 4.153967 6.381807 1.105358 2.849943 5.291185 5.516693 6.204946 7.784336 7.576491 8.297384 2.540850 6.811114 0.000000 7.874939 2.729997 3.595777 2.798960 5.685859 2.183616 3.955626 4.218713 4.901818 2.943591 4.661661 1.103021 3.521401 3.689181 3.907313 5.187902 6.277375 6.484074 6.975943 2.498211 5.051764 1.789957 0.000000 7.590706 2.718670 4.634695 4.015092 6.838836 2.182796 5.241685 4.644365 5.562432 3.608139 5.671274 1.104129 2.820681 4.696947 5.533512 5.216807 6.786750 6.490304 7.205611 3.097209 6.271121 1.793142 1.796185 0.000000 7.872116 3.398110 6.855910 4.853437 8.624860 2.168996 7.624098 5.749859 7.041214 4.555168 7.504434 2.842839 1.105018 7.480348 7.452840 5.866257 8.195146 7.214651 8.288570 2.555775 8.677773 2.673862 3.848904 3.189887 0.000000 6.275022 2.660176 6.521384 4.358645 7.985246 2.183489 7.567730 4.708572 6.104621 3.795529 6.868662 3.525704 1.103462 7.694057 7.493003 4.513204 7.085809 5.785113 6.968932 2.523597 8.523316 3.855871 4.351788 3.826078 1.790494 0.000000 6.618118 2.667719 6.263898 4.773961 8.098231 2.180592 7.245356 4.909104 6.228224 4.050912 6.883635 2.826592 1.104096 7.035491 7.430092 4.811386 7.239185 6.066176 7.189027 3.108127 8.224469 3.207061 3.826453 2.624638 1.791539 1.791894 0.000000 9.986131 6.308861 3.392870 5.373735 4.879786 6.464630 2.169115 6.199373 5.769185 5.740682 4.563037 5.412972 7.842604 1.104958 2.852795 7.494615 6.806351 8.282035 8.011083 6.636644 2.547542 5.877052 4.414450 5.481473 8.245901 8.602923 7.929754 0.000000 8.622094 5.509414 2.636599 5.058244 4.404625 5.990320 2.183061 5.186742 4.754689 5.034234 3.822735 5.077207 7.256960 1.103351 3.526224 6.333927 5.659414 6.999770 6.737917 6.391021 2.528348 5.796966 4.232908 4.879678 7.843045 7.966239 7.155988 1.792299 0.000000 8.778296 4.655430 2.672369 4.098265 4.783786 4.741416 2.180177 4.974584 4.916767 4.309743 4.046518 3.660617 6.075098 1.104608 2.819615 6.193642 6.127139 7.159145 7.162200 5.033767 3.107398 4.222281 2.709947 3.705418 6.498923 6.866195 6.139999 1.791615 1.791408 0.000000 9.998745 6.250334 3.442510 4.458108 4.093528 6.310096 2.171004 5.957395 5.482087 5.328652 4.131685 5.659116 7.827851 2.823676 1.105676 7.372044 6.604193 8.210299 7.904116 6.033400 2.557285 6.041054 4.562662 6.199127 8.180833 8.387007 8.260770 2.654736 3.840212 3.155714 0.000000 8.688335 5.504731 2.770241 3.405271 2.747594 5.837560 2.186289 4.761151 4.185449 4.324290 2.910554 5.619491 7.353762 3.523851 1.102051 6.154584 5.251288 6.898032 6.538848 5.452174 2.485768 6.192051 4.600326 6.235941 7.859556 7.700136 7.861028 3.844346 4.354275 3.834048 1.790545 0.000000 8.732472 4.569596 2.703926 2.792805 3.922939 4.552974 2.183499 4.624482 4.518498 3.725026 3.499726 4.062150 6.075268 2.849273 1.103217 5.996451 5.833835 7.015843 6.973856 4.239991 3.096471 4.512545 3.004876 4.735159 6.449805 6.602437 6.574301 3.245330 3.840974 2.647835 1.797583 1.788500 0.000000 2.923918 2.463615 4.985151 3.832250 5.816084 3.796505 6.441265 2.173950 3.445074 2.692795 4.757212 4.901205 4.013548 6.934455 6.837003 1.092282 3.912366 2.179584 3.449522 4.193719 7.052885 5.850327 5.134071 4.922221 5.098792 3.615315 4.014462 8.018272 6.898069 6.556446 7.921714 6.789750 6.399226 0.000000 4.967059 5.777436 3.829030 5.102080 2.617435 7.133854 4.898036 3.435861 2.163719 4.714027 2.628863 7.512215 8.170648 5.961488 5.680761 3.914274 1.094248 3.418011 2.176619 7.248271 4.629517 8.559268 6.954399 7.583747 9.165918 8.123268 8.243353 6.824964 5.746519 6.428249 6.595802 5.261093 6.113029 5.006490 0.000000 2.925522 6.104773 5.673457 6.203415 4.998100 7.598258 7.008349 3.939765 3.456311 5.432278 4.659306 8.299905 8.225012 7.873695 7.775714 3.447930 2.183716 2.179532 1.093310 7.843171 6.943382 9.377210 8.053912 8.242150 9.308902 7.933999 8.159017 8.860902 7.546681 8.118484 8.787869 7.404040 7.965728 4.350459 2.522995 0.000000 C14H17ClO4 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 0 267.60039999999987 AuxInfo=1/0/N:14,15,12,13,19,17,16,7,6,18,9,8,11,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36ClOOO1O1CCC3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;;s8;s2s4s8;s3s5s9;s6;s6;s7;s7;s8;s9;s1s16;s17s18;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3794261 0.2425375 0.1604361 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= 58419 LenC2= 10272 LenP2D= 32452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.80D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 224 224 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1303.06178375517 -1302.90484182545 0.156941929723 -1303.24610000604 -0.341258180588 -1303.28027759802 -0.034177591980 -1303.50312888442 -0.222851286402 -1303.51714295970 -0.014014075277 -1303.51842256434 -0.001279604639 -1303.51888635011 -0.000463785773 -1303.51893365084 -0.000047300726 -1303.51893978724 -0.000006136407 -1303.51903880502 -0.000099017771 -1303.51903881725 -0.000000012237 -1303.51903888549 -0.000000068234 -1303.51903913483 -0.000000249344 -1303.51903918561 -0.000000050777 -1303.51903918896 -0.000000003353 -1303.51903918917 -0.000000000206 -1303.51903918915 0.000000000013 -1303.51903918920 -0.000000000046 -1303.51903919 19 1.298171901846e+03 -6.201096392231e+03 2.030178055075e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605113. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 4.01D+02 7.63D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.47D+02 2.02D+00. 108 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 6.99D-01 1.37D-01. 108 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 7.10D-04 2.81D-03. 69 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.28D-07 2.24D-05. 10 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 9.85D-12 3.03D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.84D-15 7.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 513 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.151 -0.552 193.708 8.388 5.309 109.303 400.607 14.223 351.625 40.774 26.687 190.873 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2839.900S 2018-01-19T10:34:46.000+01:00 -100.71524 -18.80969 -18.80225 -18.76603 -18.75960 -10.03847 -10.03260 -9.98563 -9.97045 -9.96286 -9.95303 -9.94761 -9.93897 -9.93836 -9.93571 -9.89938 -9.89707 -9.89350 -9.88388 -9.19424 -7.02005 -7.00632 -7.00581 -1.01229 -1.00499 -0.93540 -0.92833 -0.82919 -0.78386 -0.73715 -0.72645 -0.71176 -0.69596 -0.63552 -0.62599 -0.61965 -0.59375 -0.56840 -0.54572 -0.51430 -0.49862 -0.48774 -0.46891 -0.44821 -0.43114 -0.42097 -0.41540 -0.41150 -0.40842 -0.40401 -0.39870 -0.38789 -0.37745 -0.36641 -0.36475 -0.36032 -0.35518 -0.35210 -0.34752 -0.34339 -0.34239 -0.32569 -0.32374 -0.31666 -0.31489 -0.30040 -0.29710 -0.28782 -0.28068 -0.26438 -0.25648 -0.25028 -0.24288 -0.23305 -0.22556 -0.10164 -0.07636 -0.03298 -0.02356 -0.01338 0.04886 0.05656 0.06717 0.08119 0.08820 0.10311 0.10443 0.10919 0.11563 0.12093 0.12937 0.13527 0.13765 0.14518 0.14786 0.15153 0.15904 0.16927 0.17099 0.17576 0.17861 0.18275 0.18367 0.18982 0.19620 0.20361 0.21315 0.21855 0.22669 0.24048 0.24890 0.25311 0.25862 0.26364 0.26542 0.26934 0.27246 0.28474 0.28801 0.29772 0.29996 0.30558 0.31607 0.32423 0.32682 0.33158 0.33896 0.34458 0.34859 0.35345 0.35660 0.36312 0.37344 0.38046 0.38309 0.38754 0.39270 0.40088 0.41041 0.42428 0.42748 0.43259 0.44474 0.45673 0.47026 0.48121 0.48824 0.49356 0.50430 0.51926 0.54856 0.55752 0.57036 0.58666 0.61046 0.62123 0.63370 0.65441 0.67643 0.68495 0.71696 0.72171 0.72852 0.74644 0.76949 0.80108 0.81781 0.82294 0.84296 0.85758 0.87138 0.88386 0.90348 0.91013 0.92785 0.94282 0.95081 0.95930 0.96132 0.98549 0.99413 1.00468 1.01540 1.02552 1.04240 1.04808 1.05508 1.07987 1.09102 1.10462 1.11962 1.12375 1.13045 1.15537 1.16819 1.19021 1.22036 1.23228 1.24442 1.25967 1.27828 1.28815 1.29505 1.31571 1.42085 1.66108 1.70143 1.72311 1.82038 5.86399 5.89610 5.89857 8.80528 22.25586 22.45910 22.47100 22.48769 22.54406 22.55536 22.59167 22.61580 22.62378 22.63176 22.63498 22.67273 22.68367 22.76560 41.50626 41.51710 41.54212 41.58579 217.70819 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 O O O O 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 -0.042377 -0.285581 -0.278058 -0.236828 -0.247515 0.044688 0.039828 0.181798 0.184978 0.173999 0.170374 -0.681376 -0.684789 -0.691694 -0.677202 -0.307058 -0.364683 -0.096754 -0.216019 0.234110 0.232632 0.213987 0.248406 0.224224 0.211723 0.230918 0.226454 0.210098 0.233160 0.220067 0.205524 0.256161 0.235542 0.289595 0.276436 0.265231 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 Cl O O O O C C C C C C C C C C C C C C -0.042377 -0.285581 -0.278058 -0.236828 -0.247515 0.278798 0.272460 0.181798 0.184978 0.173999 0.170374 0.005241 -0.015694 -0.028368 0.020026 -0.017463 -0.088247 -0.096754 0.049212 0.00000 -5.77463623e-01 9.69897905e-01 7.17929448e-01 2.38150666e+02 -5.51509288e-01 1.93707880e+02 8.38826828e+00 5.30895293e+00 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