Gaussian 09 GINC-KIMIK2033 CBGUSER 000278285 EM64L-G09RevD.01 25-Mar-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 314.1849999999998 0 1 AuxInfo=1/0/N:23,24,21,22,17,15,12,11,18,19,9,8,10,20,14,13,16,7,4,5,6,1,3,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:35OOOO1O1O1NC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s1s9;s8;s2s12;s3s13;s9s14;s1s4s10;s10;s2s3;s17;s7s19;s19;s20;s21;s22s23;s11;s11;s12;s15;s17;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4626.inp" -scrdir="/scratch/" chk=000278285.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 000278285 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 17 17 18 18 19 19 20 21 21 22 22 23 23 24 11 16 13 18 14 18 16 7 7 20 9 10 12 11 15 16 17 25 26 13 27 14 15 28 19 29 30 31 20 21 22 23 32 24 33 24 34 35 1.4523 1.3858 1.3864 1.4661 1.3853 1.4682 1.205 1.219 1.2235 1.4783 1.4025 1.4726 1.42 1.4993 1.4156 1.4953 1.3425 1.1095 1.1076 1.3746 1.0912 1.4307 1.376 1.0866 1.4739 1.1031 1.0983 1.098 1.4107 1.4034 1.4063 1.3966 1.0909 1.3931 1.0967 1.4009 1.0923 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 13 14 5 5 6 9 9 10 8 8 11 8 8 16 1 1 1 9 9 25 8 8 13 2 2 12 3 3 13 9 9 14 1 1 4 10 10 19 2 2 2 3 3 30 17 17 20 7 7 19 19 19 23 20 20 24 21 21 24 22 22 23 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 18 18 6 20 20 10 12 12 11 15 15 16 17 17 9 25 26 25 26 26 13 27 27 12 14 14 13 15 15 14 28 28 4 10 10 19 29 29 3 30 31 30 31 31 20 21 21 19 22 22 23 32 32 24 33 33 24 34 34 23 35 35 120.4145 106.1351 106.0704 124.341 117.6674 117.9833 117.6853 121.7422 120.5643 118.3627 121.9503 119.6867 114.2663 122.8363 122.8972 112.932 101.2719 106.6693 113.4171 111.9089 109.9695 115.8791 121.5963 122.5126 127.8859 109.8524 122.2616 109.9386 127.8027 122.2568 115.8873 122.0096 122.1021 115.0742 116.9082 128.0173 125.4828 120.482 114.0198 107.9969 107.9397 107.9011 107.8384 107.8217 117.0419 120.7556 120.5046 118.7269 121.2877 117.9728 120.737 120.4235 119.6238 119.945 119.6931 119.4337 120.873 120.4616 119.719 119.8177 119.9445 119.9584 120.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 16 16 16 11 11 18 18 13 13 13 18 18 14 14 14 5 5 6 6 10 10 12 12 9 9 12 12 9 9 10 10 8 8 8 15 15 15 8 8 11 11 8 8 17 17 8 8 16 16 8 8 27 27 2 2 12 12 3 3 13 13 10 10 29 29 17 17 21 21 17 17 20 20 7 7 19 19 19 19 32 32 20 20 33 33 21 21 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 11 16 16 13 13 18 18 18 14 14 18 18 18 20 20 20 20 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 25 26 4 10 12 14 3 30 31 13 15 2 30 31 19 22 19 22 11 15 11 15 16 17 16 17 13 27 13 27 1 25 26 1 25 26 14 28 14 28 1 4 1 4 19 29 19 29 2 14 2 14 3 15 3 15 9 28 9 28 20 21 20 21 7 22 7 22 23 32 23 32 24 33 24 33 24 34 24 34 23 35 23 35 22 35 22 35 -34.6958 -156.3194 88.6443 -179.3856 0.8118 -179.5101 0.4082 -0.7556 115.5863 -117.0578 -0.5771 178.9091 0.8205 -115.5874 117.1744 172.6074 -6.8291 -8.3997 172.1639 0.3965 -179.3895 -178.5645 1.6494 -34.7143 145.4644 144.2596 -35.5617 -1.6569 177.1146 179.4116 -1.8169 34.0138 148.5029 -86.3747 -146.1952 -31.7061 93.4163 -0.4683 179.8934 179.7485 0.1101 34.5307 -145.2424 -145.6482 34.5788 177.9291 -0.5518 -1.8769 179.6422 -179.4795 0.6115 1.7614 -178.1477 0.1105 -179.4094 -179.9658 0.5143 179.9852 -0.3768 -0.586 179.052 -116.7879 64.5335 61.7788 -116.8998 0.4607 179.8816 179.1624 -1.4166 179.6122 -1.399 0.9072 179.8959 -179.3831 0.7921 1.1772 -178.6476 -0.1644 179.3624 -179.1499 0.3769 -0.4102 -179.9031 179.412 -0.0809 -0.0922 179.4 -179.6185 -0.1263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 210 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 35 35 35 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= 13861 NPrTT= 72927 LenC2= 11677 LenP2D= 37504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.23D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00203 0.00403 0.00818 0.00895 0.01471 0.01544 0.01657 0.01742 0.01777 0.01841 0.01948 0.01987 0.02027 0.02038 0.02064 0.02083 0.02104 0.02110 0.02125 0.02132 0.02141 0.02161 0.02221 0.02294 0.03476 0.04900 0.05822 0.07371 0.07383 0.09646 0.10008 0.11511 0.11774 0.11961 0.12183 0.15478 0.15731 0.15986 0.16002 0.16007 0.16010 0.16039 0.20337 0.20819 0.22009 0.22424 0.22965 0.23266 0.23793 0.23985 0.24388 0.24708 0.24918 0.24940 0.24991 0.25282 0.25543 0.27791 0.30274 0.31879 0.32662 0.32780 0.32842 0.32903 0.33492 0.33636 0.33735 0.33896 0.34220 0.34376 0.34566 0.34688 0.34727 0.34767 0.35257 0.35357 0.36907 0.37041 0.37798 0.38080 0.40616 0.41696 0.41759 0.42546 0.43759 0.45107 0.45441 0.45659 0.46358 0.46762 0.47324 0.48329 0.49916 0.57431 0.57945 0.70579 0.94509 1.02516 RFO step: Lambda=-3.20535040D-08. 1 2 0.00055349 0.00000021 0.00002452 0.00002452 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.81808 2.66628 2.67409 2.80936 2.66856 2.81793 2.35833 2.43937 2.45157 2.80083 2.68821 2.80647 2.70194 2.85275 2.68232 2.84780 2.59928 2.08007 2.09544 2.63045 2.06515 2.67280 2.63780 2.06599 2.79590 2.07038 2.08770 2.08123 2.69784 2.68871 2.67382 2.65870 2.06695 2.65488 2.06504 2.67729 2.06903 2.06795 2.06712 1.84282 1.83949 2.14428 2.06514 2.07376 2.05247 2.10238 2.12786 2.04184 2.12405 2.11677 2.02958 2.11978 2.12910 1.95622 1.82151 1.87272 1.96267 1.94627 1.89805 2.04091 2.12421 2.11700 2.22394 1.92462 2.13459 1.93027 2.22749 2.12538 2.03872 2.12569 2.11878 2.06114 2.02917 2.19207 2.23529 2.03581 2.01039 1.87624 1.90491 1.90390 1.89964 1.90090 1.97571 2.15234 2.09717 2.03052 2.11169 2.03337 2.13752 2.12634 2.06819 2.08858 2.08559 2.07021 2.12733 2.10045 2.08660 2.09614 2.08594 2.09427 2.10296 -0.76428 -2.89292 1.37797 -3.01879 0.16362 -3.04793 0.08491 -0.13617 1.92153 -2.19483 -0.08711 3.04472 0.13694 -1.92417 2.19754 3.12145 0.01659 -0.01707 -3.12193 -0.05295 3.12299 3.12108 0.01383 -0.56765 2.67638 2.54101 -0.49815 -0.02664 3.06586 -3.13437 -0.04187 0.70118 2.74699 -1.39882 -2.47461 -0.42880 1.70857 0.00774 -3.13289 -3.09804 0.04451 0.51213 -2.58518 -2.73249 0.45339 -3.10994 -0.03455 0.13996 -3.06784 -3.13238 0.01893 0.05809 -3.07379 0.00165 -3.13084 3.13503 0.00253 3.13639 -0.00617 -0.01596 3.12467 -2.35271 0.87735 0.85428 -2.19885 0.12061 -3.05994 -3.10633 -0.00370 3.06367 -0.06455 0.00455 -3.12367 3.10796 -0.02206 0.00369 -3.12633 -0.00543 3.13791 3.12263 -0.01721 -0.00429 -3.14020 3.12533 -0.01057 0.00519 3.14106 -3.13817 -0.00229 0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00003 -0.00005 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 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 0.00000 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 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0.00049 0.00046 0.00043 0.00040 -0.00017 0.00001 -0.00015 0.00003 0.00007 0.00005 0.00004 0.00003 0.00012 0.00012 -0.00005 -0.00005 -0.00009 0.00000 -0.00008 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00007 0.00005 -0.00002 -0.00004 0.00016 0.00004 -0.00004 0.00003 0.00001 0.00001 -0.00004 0.00001 -0.00004 -0.00012 0.00006 0.00002 -0.00006 -0.00007 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00005 0.00003 -0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00013 0.00006 0.00005 -0.00013 0.00008 0.00005 -0.00008 0.00002 0.00005 -0.00009 -0.00001 0.00009 -0.00010 0.00007 0.00002 -0.00006 0.00000 -0.00006 0.00010 -0.00003 0.00004 -0.00001 0.00002 0.00000 -0.00002 0.00004 -0.00001 0.00003 -0.00007 0.00004 -0.00003 0.00007 -0.00004 0.00005 -0.00003 -0.00002 -0.00021 0.00008 0.00014 0.00005 -0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00006 -0.00010 0.00005 0.00000 0.00009 -0.00008 -0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00016 -0.00025 -0.00027 -0.00043 -0.00041 -0.00063 -0.00082 0.00134 0.00132 0.00131 0.00087 0.00069 -0.00136 -0.00133 -0.00132 0.00019 -0.00005 0.00028 0.00004 -0.00020 -0.00011 -0.00006 0.00002 -0.00037 -0.00014 -0.00051 -0.00028 -0.00003 -0.00003 0.00011 0.00011 0.00048 0.00051 0.00062 0.00040 0.00043 0.00053 -0.00002 0.00004 0.00007 0.00013 0.00067 0.00069 0.00044 0.00047 -0.00009 0.00002 0.00016 0.00027 -0.00017 0.00005 -0.00017 0.00004 -0.00004 0.00013 -0.00022 -0.00005 0.00023 0.00018 0.00004 -0.00002 0.00026 0.00025 0.00016 0.00014 -0.00024 0.00003 -0.00023 0.00003 0.00012 0.00015 0.00010 0.00014 0.00016 0.00016 -0.00009 -0.00009 -0.00018 -0.00001 -0.00022 -0.00004 0.00002 0.00005 0.00001 0.00005 0.00012 0.00008 -0.00006 -0.00009 2.81824 2.66632 2.67405 2.80939 2.66856 2.81793 2.35829 2.43938 2.45153 2.80071 2.68827 2.80649 2.70189 2.85268 2.68229 2.84779 2.59927 2.08007 2.09544 2.63050 2.06515 2.67275 2.63783 2.06598 2.79592 2.07037 2.08766 2.08126 2.69786 2.68872 2.67386 2.65869 2.06695 2.65487 2.06503 2.67727 2.06903 2.06795 2.06699 1.84288 1.83954 2.14415 2.06522 2.07381 2.05239 2.10241 2.12791 2.04175 2.12404 2.11686 2.02947 2.11984 2.12911 1.95616 1.82150 1.87266 1.96277 1.94624 1.89809 2.04090 2.12422 2.11699 2.22392 1.92465 2.13458 1.93031 2.22742 2.12541 2.03869 2.12576 2.11873 2.06118 2.02914 2.19205 2.23508 2.03588 2.01052 1.87628 1.90488 1.90391 1.89962 1.90090 1.97572 2.15240 2.09706 2.03057 2.11169 2.03346 2.13743 2.12633 2.06821 2.08857 2.08563 2.07018 2.12732 2.10044 2.08661 2.09614 2.08595 2.09428 2.10294 -0.76444 -2.89317 1.37770 -3.01922 0.16321 -3.04856 0.08409 -0.13484 1.92285 -2.19352 -0.08624 3.04541 0.13558 -1.92551 2.19622 3.12165 0.01654 -0.01679 -3.12190 -0.05314 3.12288 3.12102 0.01385 -0.56802 2.67624 2.54050 -0.49843 -0.02667 3.06583 -3.13426 -0.04176 0.70167 2.74750 -1.39821 -2.47421 -0.42837 1.70911 0.00771 -3.13285 -3.09798 0.04464 0.51279 -2.58449 -2.73205 0.45385 -3.11002 -0.03453 0.14012 -3.06757 -3.13255 0.01897 0.05792 -3.07374 0.00162 -3.13071 3.13481 0.00248 3.13662 -0.00599 -0.01592 3.12465 -2.35245 0.87759 0.85443 -2.19871 0.12037 -3.05992 -3.10656 -0.00366 3.06378 -0.06440 0.00465 -3.12353 3.10812 -0.02190 0.00359 -3.12642 -0.00562 3.13790 3.12241 -0.01726 -0.00428 -3.14015 3.12535 -0.01053 0.00530 3.14115 -3.13822 -0.00238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.002228 0.000554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.344247e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 17 17 18 18 19 19 20 21 21 22 22 23 23 24 11 16 13 18 14 18 16 7 7 20 9 10 12 11 15 16 17 25 26 13 27 14 15 28 19 29 30 31 20 21 22 23 32 24 33 24 34 35 1.4913 1.4109 1.4151 1.4866 1.4121 1.4912 1.248 1.2909 1.2973 1.4821 1.4225 1.4851 1.4298 1.5096 1.4194 1.507 1.3755 1.1007 1.1089 1.392 1.0928 1.4144 1.3959 1.0933 1.4795 1.0956 1.1048 1.1013 1.4276 1.4228 1.4149 1.4069 1.0938 1.4049 1.0928 1.4168 1.0949 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 13 14 5 5 6 9 9 10 8 8 11 8 8 16 1 1 1 9 9 25 8 8 13 2 2 12 3 3 13 9 9 14 1 1 4 10 10 19 2 2 2 3 3 30 17 17 20 7 7 19 19 19 23 20 20 24 21 21 24 22 22 23 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 18 18 6 20 20 10 12 12 11 15 15 16 17 17 9 25 26 25 26 26 13 27 27 12 14 14 13 15 15 14 28 28 4 10 10 19 29 29 3 30 31 30 31 31 20 21 21 19 22 22 23 32 32 24 33 33 24 34 34 23 35 35 118.4374 105.5859 105.3951 122.8583 118.3239 118.8176 117.5978 120.4577 121.9174 116.9888 121.6993 121.2819 116.2863 121.4542 121.9883 112.0832 104.3646 107.299 112.4524 111.513 108.7504 116.9357 121.7081 121.2949 127.4224 110.2725 122.3031 110.5965 127.626 121.7751 116.8099 121.7932 121.3969 118.0944 116.2629 125.5963 128.0725 116.6431 115.1868 107.5005 109.1432 109.0856 108.8413 108.9136 113.1998 123.3201 120.1587 116.3404 120.9908 116.5034 122.4706 121.8301 118.4988 119.6666 119.4954 118.6141 121.887 120.3467 119.5533 120.0999 119.5156 119.9927 120.4908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 16 16 16 11 11 18 18 13 13 13 18 18 14 14 14 5 5 6 6 10 10 12 12 9 9 12 12 9 9 10 10 8 8 8 15 15 15 8 8 11 11 8 8 17 17 8 8 16 16 8 8 27 27 2 2 12 12 3 3 13 13 10 10 29 29 17 17 21 21 17 17 20 20 7 7 19 19 19 19 32 32 20 20 33 33 21 21 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 11 11 11 16 16 13 13 18 18 18 14 14 18 18 18 20 20 20 20 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 25 26 4 10 12 14 3 30 31 13 15 2 30 31 19 22 19 22 11 15 11 15 16 17 16 17 13 27 13 27 1 25 26 1 25 26 14 28 14 28 1 4 1 4 19 29 19 29 2 14 2 14 3 15 3 15 9 28 9 28 20 21 20 21 7 22 7 22 23 32 23 32 24 33 24 33 24 34 24 34 23 35 23 35 22 35 22 -43.7899 -165.7519 78.9517 -172.964 9.3749 -174.6337 4.8649 -7.8021 110.0956 -125.7546 -4.991 174.4494 7.8461 -110.2471 125.9099 178.8461 0.9504 -0.978 -178.8736 -3.0337 178.9342 178.8246 0.7925 -32.5237 153.3453 145.5891 -28.5419 -1.5262 175.6608 -179.586 -2.399 40.1747 157.3909 -80.1467 -141.7844 -24.5682 97.8941 0.4432 -179.5015 -177.5049 2.5504 29.3426 -148.1198 -156.5604 25.9772 -178.1862 -1.9797 8.0192 -175.7742 -179.472 1.0844 3.3286 -176.115 0.0948 -179.3838 179.6237 0.1451 179.7018 -0.3533 -0.9144 179.0305 -134.8004 50.2683 48.9465 -125.9849 6.9103 -175.3219 -177.9795 -0.2118 175.5351 -3.6985 0.2604 -178.9731 178.0731 -1.2637 0.2113 -179.1255 -0.3113 179.7889 178.9135 -0.9863 -0.2459 -179.9201 179.0684 -0.6058 0.2971 179.9697 -179.8036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.1849999999998 AuxInfo=1/0/N:23,24,21,22,17,15,12,11,18,19,9,8,10,20,14,13,16,7,4,5,6,1,3,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:35OOOO1O1O1NC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s1s9;s8;s2s12;s3s13;s9s14;s1s4s10;s10;s2s3;s17;s7s19;s19;s20;s21;s22s23;s11;s11;s12;s15;s17;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85928 0.95310 0.87393 1.05766 1.16478 1.21598 0.21352 0.34169 0.39351 1.13235 0.85930 0.95133 0.89866 0.96752 1.13324 1.33151 0.15475 0.35005 0.46347 1.13235 0.85930 0.95118 0.89825 1.08930 1.01465 1.32813 0.30395 0.20345 0.46355 1.13246 0.85918 0.97461 0.84471 1.08536 1.26974 1.05181 0.24444 0.42032 0.30126 1.13260 0.85893 0.98241 0.90896 1.19538 1.12437 1.02984 0.32472 0.30585 0.31332 1.13259 0.85892 0.98004 0.91336 0.93154 1.29279 1.12952 0.15742 0.41130 0.37744 1.15949 0.83051 0.89998 0.56792 0.97515 1.01984 0.98852 0.06895 0.20260 0.24769 1.17427 0.81378 0.74581 0.46461 0.90556 0.91943 0.80881 -0.11969 -0.21953 0.23802 1.17428 0.81384 0.74801 0.42504 0.91613 0.90248 0.80491 -0.11453 -0.16327 0.21146 1.17427 0.81385 0.75012 0.41997 0.92266 0.87151 0.84654 -0.08923 0.04834 0.12025 1.17433 0.81409 0.74316 0.67563 0.77102 0.94155 0.90924 0.13100 0.12653 0.18873 1.17426 0.81399 0.74358 0.56706 0.91582 0.94237 0.80066 0.13123 0.18887 0.23068 1.17434 0.81387 0.77245 0.30925 0.94428 0.78301 0.85281 -0.07004 0.02930 0.20757 1.17435 0.81390 0.77455 0.30045 0.75525 0.97246 0.85093 0.00837 -0.03093 0.20072 1.17425 0.81406 0.74210 0.55324 0.92596 0.92683 0.81106 0.14552 0.19759 0.24791 1.17450 0.81378 0.79995 0.23428 0.82779 0.84547 0.82270 0.06489 0.14023 0.14620 1.17435 0.81382 0.75070 0.59137 0.90947 0.87603 0.83013 0.04240 0.17158 0.21458 1.17458 0.81395 0.77973 0.61270 0.77002 0.70384 1.03746 0.05297 0.05192 0.22275 1.17433 0.81381 0.75892 0.40600 0.92338 0.89733 0.79401 -0.14769 -0.05682 0.11761 1.17433 0.81376 0.75903 0.42969 0.92982 0.81174 0.85079 -0.12554 0.04573 0.16770 1.17436 0.81397 0.75548 0.53635 0.93321 0.89312 0.80037 0.08165 0.14757 0.21367 1.17436 0.81397 0.75485 0.56558 0.91740 0.91877 0.78678 0.11226 0.13252 0.19598 1.17441 0.81407 0.76001 0.52466 0.92864 0.90563 0.77613 0.00101 0.14093 0.19661 1.17437 0.81411 0.75560 0.53221 0.95202 0.88405 0.78843 0.13195 0.00161 0.17369 0.51055 0.24485 0.51215 0.25646 0.50813 0.18728 0.51330 0.21784 0.50743 0.21193 0.51599 0.23911 0.51623 0.24051 0.51592 0.22787 0.50612 0.21300 0.51601 0.24350 0.51592 0.24062 2.2654 1.5148 -4.5478 5.3018 -104.2482 -143.1141 -139.6535 -6.9323 10.0127 -5.0169 24.7570 -14.1088 -10.6483 -6.9323 10.0127 -5.0169 -33.9938 53.6559 22.7757 54.8553 -19.6382 -21.2910 9.9180 -3.9877 -30.3007 9.9724 -7401.9545 -2519.0579 -486.4593 -540.2200 -10.1686 -87.9431 -1.5422 -130.3973 -6.0237 -1711.6400 -1542.5773 -489.6037 -15.5763 44.4193 -56.2918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.1849999999998 AuxInfo=1/0/N:23,24,21,22,17,15,12,11,18,19,9,8,10,20,14,13,16,7,4,5,6,1,3,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:35OOOO1O1O1NC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s1s9;s8;s2s12;s3s13;s9s14;s1s4s10;s10;s2s3;s17;s7s19;s19;s20;s21;s22s23;s11;s11;s12;s15;s17;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.423019 0.000000 6.148923 2.401465 0.000000 2.281801 7.221300 7.625392 0.000000 7.515669 7.874844 9.724058 5.790915 0.000000 5.864725 5.674042 7.453884 4.642104 2.273002 0.000000 6.301228 6.921668 8.629047 4.719134 1.290857 1.297314 0.000000 2.866229 3.763018 4.194334 3.668245 6.353418 4.224837 5.102986 0.000000 2.489076 4.181961 3.753528 4.127918 7.723768 5.628458 6.464147 1.422540 0.000000 2.478600 5.056140 5.679373 2.453129 5.439362 3.592910 4.161302 1.485123 2.487293 0.000000 1.491265 5.691050 5.064453 3.624185 8.219770 6.341151 6.949004 2.500333 1.509610 2.796666 0.000000 4.253483 2.516740 3.645708 4.787450 6.156072 3.895629 5.008464 1.429808 2.475884 2.548577 3.829666 0.000000 5.024781 1.415068 2.323762 5.949001 7.406800 5.139319 6.315003 2.405219 2.781679 3.788770 4.289346 1.391975 0.000000 4.821543 2.321607 1.412139 6.241606 8.605425 6.339689 7.452654 2.796729 2.398012 4.280090 3.801735 2.458113 1.414386 0.000000 3.727739 3.645342 2.519795 5.485449 8.778846 6.580112 7.552441 2.482010 1.419420 3.811570 2.553222 2.893317 2.455237 1.395863 0.000000 1.410937 6.222249 6.483224 1.247976 6.119275 4.573820 4.916237 2.541434 2.906384 1.506989 2.493698 3.803057 4.887794 5.086498 4.291132 0.000000 3.721560 5.443149 6.507949 3.005999 4.296241 2.626993 3.007509 2.495882 3.714909 1.375481 4.084792 3.016999 4.383106 5.170375 4.940733 2.521728 0.000000 7.018811 1.486648 1.491183 8.154681 9.330510 7.109358 8.355065 4.659735 4.648942 6.086220 6.098509 3.674573 2.311494 2.309936 3.678268 7.088527 6.673845 0.000000 4.414856 6.871991 7.984407 3.023604 3.684680 2.843969 2.532564 3.910512 5.014265 2.567260 5.077548 4.479359 5.855136 6.637078 6.320226 3.092958 1.479528 8.138140 0.000000 5.670671 7.486569 8.901168 3.978563 2.382963 2.394453 1.482134 4.989531 6.219530 3.755041 6.408748 5.273776 6.653655 7.613072 7.463758 4.283938 2.558849 8.855799 1.427637 0.000000 4.374561 7.908034 8.732604 3.050078 4.804004 4.260577 3.800325 4.608940 5.428476 3.200006 5.108137 5.456848 6.774599 7.349852 6.802670 3.258302 2.515660 9.073583 1.422804 2.421790 0.000000 6.643465 8.893154 10.292507 4.757175 2.729166 3.643451 2.463819 6.316293 7.475471 4.996312 7.494403 6.677175 8.058733 8.988764 8.768688 5.289474 3.859430 10.265993 2.491805 1.414923 2.819744 0.000000 5.559052 9.243119 10.136016 3.995286 4.989472 5.067125 4.279889 6.006456 6.815741 4.578110 6.398912 6.812633 8.149017 8.754975 8.198850 4.480890 3.817273 10.445818 2.472911 2.799536 1.406923 2.437656 0.000000 6.597206 9.686977 10.850847 4.765814 4.133828 4.825180 3.762791 6.746405 7.732607 5.330256 7.491062 7.343186 8.721014 9.496612 9.092791 5.371940 4.350046 10.990757 2.873147 2.435816 2.449647 1.404904 1.416761 0.000000 2.061539 6.200751 5.175989 4.339746 9.221349 7.329736 7.964411 3.414111 2.181688 3.836786 1.100728 4.631745 4.854708 4.089546 2.715662 3.343068 5.157694 6.373585 6.124301 7.441418 6.096255 8.502292 7.335197 8.456882 0.000000 2.106387 6.163859 5.574014 3.978277 8.392290 6.613739 7.109342 2.964189 2.176283 3.061386 1.108861 4.275466 4.784507 4.340857 3.149504 2.893297 4.134631 6.607918 5.004562 6.408658 4.820322 7.408162 6.065868 7.262481 1.796068 0.000000 4.901758 2.826577 4.492937 4.952500 5.242813 2.984454 4.174983 2.209333 3.474007 2.809292 4.708566 1.092832 2.170766 3.450031 3.984703 4.163584 2.798103 4.210523 4.137260 4.669297 5.311240 6.080330 6.578638 6.910098 5.580387 5.099874 0.000000 4.089598 4.496505 2.833604 6.100786 9.811934 7.635753 8.574659 3.478670 2.201174 4.688018 2.803041 3.986479 3.450466 2.175713 1.093274 4.931901 5.884587 4.221321 7.205596 8.408498 7.550905 9.673827 8.923067 9.903145 2.541567 3.349043 5.077522 0.000000 4.569579 4.843126 6.195179 4.070611 4.182462 2.333283 2.950718 2.657635 3.991069 2.108042 4.665415 2.667939 3.978046 4.963518 5.008690 3.491698 1.095601 6.168111 2.183809 2.881920 3.317895 4.224694 4.523336 4.893336 5.737114 4.686436 2.208097 6.025249 0.000000 7.462003 2.123160 2.123247 8.530834 9.661866 7.472611 8.750500 5.248950 5.235544 6.640935 6.658905 4.260943 2.982234 2.978779 4.261313 7.539786 7.268554 1.104763 8.711814 9.354332 9.705403 10.768662 11.067219 11.555404 6.850078 7.297697 4.716817 4.732868 6.814433 0.000000 7.857448 2.119859 2.121614 9.020978 9.922519 7.746047 8.972631 5.424518 5.415222 6.834359 6.839745 4.410341 3.091665 3.089498 4.414227 7.921940 7.319388 1.101339 8.770620 9.475631 9.687118 10.870026 11.046497 11.590322 7.127892 7.220897 4.874329 4.877070 6.710348 1.841758 0.000000 3.719345 7.779479 8.316913 2.918872 5.785189 4.939263 4.692412 4.287292 4.858940 2.980921 4.336751 5.330343 6.549993 6.931211 6.229445 2.874168 2.707695 8.821035 2.169290 3.415691 1.093782 3.913415 2.167746 3.437889 5.286047 3.911668 5.402106 6.873632 3.559392 9.498167 9.423998 0.000000 7.605412 9.441656 11.002289 5.646616 2.338541 3.918517 2.625569 7.143574 8.367023 5.888791 8.473415 7.358597 8.721083 9.741159 9.620022 6.225006 4.719872 10.857564 3.463673 2.162665 3.911880 1.092771 3.442632 2.188577 9.478628 8.438106 6.648344 10.560790 4.952301 11.308276 11.451108 5.005609 0.000000 5.879262 10.052772 10.771128 4.496012 6.058046 6.141379 5.374680 6.678955 7.322868 5.274947 6.710250 7.605623 8.899286 9.384368 8.707963 4.993386 4.681795 11.190014 3.456411 3.894383 2.167436 3.431188 1.094885 2.182168 7.569787 6.265562 7.473795 9.337708 5.424421 11.843003 11.778166 2.488382 4.355135 0.000000 7.549264 10.767778 11.943401 5.674621 4.773389 5.781310 4.632750 7.833286 8.793091 6.407531 8.484590 8.435794 9.813871 10.587491 10.162859 6.366156 5.444122 12.080164 3.967455 3.429927 3.442504 2.169871 2.185877 1.094313 9.422565 8.222752 7.985433 10.953217 5.966425 12.642243 12.671173 4.342723 2.529289 2.521115 0.000000 0.4396208 0.1368376 0.1100109 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= 252 253 253 253 254 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13861 NPrTT= 72927 LenC2= 11573 LenP2D= 37055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.35D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 253 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1158.47631059811 -1158.51165526401 -0.035344665892 -1156.30014932284 2.211505941166 -1158.68574427679 -2.385594953954 -1158.76158616973 -0.075841892938 -1158.69667055290 0.064915616834 -1158.89658376393 -0.199913211035 -1158.92480734401 -0.028223580071 -1158.92807540258 -0.003268058579 -1158.92896978059 -0.000894378007 -1158.92900464005 -0.000034859460 -1158.92901326185 -0.000008621800 -1158.92905905854 -0.000045796686 -1158.92902999260 0.000029065941 -1158.92906248292 -0.000032490323 -1158.92906385876 -0.000001375842 -1158.92906390814 -0.000000049385 -1158.92906394136 -0.000000033213 -1158.92906395012 -0.000000008766 -1158.92906395163 -0.000000001510 -1158.92906395176 -0.000000000127 -1158.92906395181 -0.000000000054 -1158.92906395 22 1.155178001096e+03 -6.631932932648e+03 2.356574101493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845119. IVT= 227696 IEndB= 227696 NGot= 939524096 MDV= 345774570 LenX= 345774570 LenY= 345705485 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.91265840e-01 5.95972045e-01 -1.78925921e+00 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 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003158287 0.008403798 0.004901710 -0.001255165 -0.015980391 -0.000155887 0.014988592 0.006546844 0.000032355 -0.063603309 -0.005905491 0.035120497 -0.060114063 -0.060192050 0.044462651 0.094003480 -0.015248780 -0.009310920 -0.030872225 0.061102584 -0.027178603 -0.007443071 -0.003922599 -0.001488282 0.008025753 0.008633931 0.002954905 0.019610983 0.017820859 0.005425569 0.006401065 0.011897429 -0.002282446 -0.006079751 -0.003044853 -0.001602261 0.006623124 0.016837399 -0.000624501 -0.012465014 -0.013494383 -0.001319243 -0.003973177 0.005504732 0.000921305 0.032233080 -0.003252051 -0.024662558 -0.012271621 -0.020069039 -0.013367614 0.005905259 -0.004666101 0.000097985 0.010749108 -0.005112064 0.002035532 -0.011769783 0.009169212 -0.005580036 -0.000131602 0.005953371 -0.001165191 -0.004181007 -0.013958660 0.006487493 -0.004000557 0.010408843 -0.005300052 -0.010136609 0.001348203 0.000230009 0.004013317 -0.003865104 -0.008375288 0.003431551 0.001705971 -0.001813036 -0.000409063 -0.000645236 0.000559271 0.002614038 0.003302856 0.000374029 0.003717849 0.006281299 0.003081616 0.006070694 -0.004277973 -0.001290745 0.006131197 -0.004401709 0.001102664 0.002193810 0.000736581 -0.000853542 0.002182598 0.000910056 -0.000575276 -0.000710605 0.001627963 -0.000914750 -0.002637164 -0.000155446 0.000072637 0.094003480 0.018354574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1158.95512344249 -1158.95528454895 -0.000161106454 -1158.95528506961 -0.000000520658 -1158.95528544151 -0.000000371902 -1158.95540566244 -0.000120220933 -1158.95540535155 0.000000310889 -1158.95540559720 -0.000000245650 -1158.95540568544 -0.000000088241 -1158.95540609608 -0.000000410635 -1158.95540610837 -0.000000012293 -1158.95540610874 -0.000000000374 -1158.95540610892 -0.000000000174 -1158.95540610900 -0.000000000083 -1158.95540611 13 1.153761322768e+03 -6.561299001292e+03 2.322159603598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845119. IVT= 227696 IEndB= 227696 NGot= 939524096 MDV= 345774570 LenX= 345774570 LenY= 345705485 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 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 V V V V V V V V V V V V V V V V V V V V V -18.829907 -18.827036 -18.810141 -18.805416 -18.803536 -18.761115 -14.215263 -10.036954 -10.032918 -9.991057 -9.989268 -9.983068 -9.977807 -9.962355 -9.949028 -9.944124 -9.943528 -9.942033 -9.940036 -9.938870 -9.937187 -9.937109 -9.937075 -9.932696 -1.112938 -1.046910 -1.007755 -0.963717 -0.956466 -0.938994 -0.826176 -0.817111 -0.766156 -0.745943 -0.734034 -0.722319 -0.690985 -0.669243 -0.655434 -0.632167 -0.602580 -0.586502 -0.580963 -0.559922 -0.547639 -0.518066 -0.503945 -0.490536 -0.483156 -0.477733 -0.472019 -0.464667 -0.462495 -0.456421 -0.442331 -0.434914 -0.429220 -0.421739 -0.421678 -0.412813 -0.396012 -0.386998 -0.383432 -0.376536 -0.371515 -0.364751 -0.354892 -0.349673 -0.339060 -0.338020 -0.329502 -0.328625 -0.313770 -0.306955 -0.280411 -0.271978 -0.262865 -0.260407 -0.256904 -0.250876 -0.242066 -0.230265 -0.226609 -0.197250 -0.143439 -0.106483 -0.062658 -0.057110 -0.051101 -0.049036 0.009306 0.013876 0.035444 0.040581 0.050063 0.056933 0.069674 0.079595 0.084578 0.092382 0.098356 0.110675 0.113701 0.121474 0.122887 0.128569 0.139424 0.142026 0.156090 0.159496 0.165572 0.171540 0.174355 0.175900 0.184582 0.189948 0.204621 0.211436 0.215790 0.221183 0.230470 0.231718 0.235715 0.240612 0.240950 0.245438 0.255329 0.263287 0.265406 0.269973 0.288775 0.297086 0.301095 0.302127 0.308532 0.316974 0.321247 0.324952 0.331633 0.337480 0.346841 0.351521 0.357987 0.359451 0.360213 0.364675 0.370736 0.372099 0.381918 0.384909 0.387889 0.394823 0.405738 0.407097 0.414054 0.424259 0.433904 0.440921 0.452236 0.458003 0.464479 0.466962 0.472169 0.485146 0.490458 0.500342 0.513122 0.525252 0.531382 0.543909 0.555354 0.566868 0.579406 0.584011 0.593099 0.596161 0.606004 0.611395 0.620092 0.636263 0.642455 0.669852 0.675787 0.688476 0.696685 0.708903 0.730089 0.741898 0.749074 0.762284 0.781846 0.791776 0.801194 0.810865 0.813565 0.823231 0.837827 0.844693 0.862432 0.874162 0.878491 0.897259 0.913378 0.927232 0.947889 0.952563 0.961377 0.969692 0.977615 0.990020 1.000913 1.020708 1.031610 1.063294 1.073752 1.084620 1.108555 1.117110 1.132929 1.146738 1.157324 1.174110 1.198792 1.215388 1.238608 1.268226 1.287415 1.318671 1.339369 1.376892 1.422552 1.464583 1.597432 1.654538 1.724386 1.743441 1.753790 1.779522 22.228387 22.365014 22.434778 22.456418 22.508072 22.522527 22.550113 22.551935 22.570306 22.605639 22.640210 22.656393 22.683818 22.696702 22.734570 22.750888 22.782238 31.342118 41.454930 41.497437 41.511407 41.529780 41.552300 41.568181 29.116289 29.116261 29.115577 29.116472 29.116743 29.116618 22.046901 15.956074 15.959557 15.953663 15.953463 15.953566 15.957506 15.954108 15.953468 15.953450 15.953368 15.953504 15.953685 15.955290 15.954179 15.954032 15.955612 15.953588 2.492782 2.308265 2.488115 2.816166 2.817629 2.732402 1.580120 1.579492 1.631304 1.819590 1.737246 1.649644 1.756025 1.735942 1.871672 1.794945 1.782894 1.601753 1.758559 1.569657 1.843507 1.937311 1.697078 1.763955 1.481110 1.220453 1.694874 1.578989 1.554819 1.946925 1.552896 1.460945 1.619177 1.565547 1.617632 1.346219 1.459419 1.953441 1.710307 1.180595 1.500395 1.867837 1.294088 1.420482 1.904316 1.914581 1.847427 2.159440 1.541727 2.001466 1.599868 2.335691 1.657711 2.130426 2.126554 1.566958 2.444551 1.763522 2.210063 1.911184 2.400872 1.783805 1.515830 1.632398 1.978014 1.765589 2.151500 2.076424 2.367550 2.216386 2.745792 2.217782 1.720164 1.369198 1.802653 1.389500 1.680706 1.811816 1.248275 1.765370 1.507914 1.709142 1.408860 1.821333 1.421536 1.546459 1.666576 1.718845 2.231481 1.977642 2.319422 1.785383 1.255942 1.563993 1.625320 1.523489 1.643754 1.862509 1.556075 1.448393 1.765188 1.891873 1.579042 1.816498 1.444077 1.697751 1.636614 1.779791 1.572672 1.812575 1.647768 1.547366 1.497504 1.549868 1.731206 1.895472 1.722168 1.934560 2.063473 1.837001 2.099753 1.896569 1.853936 2.192123 2.191784 1.755514 1.882053 1.729503 2.085196 2.040006 1.955881 2.215293 2.262399 1.846602 1.921960 2.232340 2.355288 1.841489 2.197673 1.947541 2.218997 1.898441 2.014911 1.997097 2.213796 2.429910 2.381802 2.189494 2.402943 2.183257 2.959913 2.395419 3.478174 2.523691 2.217029 2.218605 1.988744 2.534085 2.571715 2.579575 2.474194 2.534084 2.465685 2.440874 2.356477 2.350789 2.405170 2.559740 2.563683 2.492696 2.556835 2.808324 2.706897 2.711132 2.608067 2.620912 2.578085 2.752144 2.747006 2.813122 2.747781 2.844412 2.903510 2.773485 2.859372 2.716963 2.906918 3.077853 2.889429 2.643508 2.914411 2.734684 2.802449 2.789306 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85923 0.95656 0.89010 1.05088 1.16993 1.18322 0.23022 0.36211 0.37969 1.13242 0.85924 0.95472 0.91003 0.95848 1.11638 1.33053 0.17145 0.35477 0.46952 1.13242 0.85924 0.95482 0.90987 1.07661 1.00250 1.32537 0.31332 0.21511 0.46892 1.13255 0.85911 0.97870 0.86511 1.05657 1.26507 1.04772 0.25219 0.42878 0.32068 1.13276 0.85882 0.99129 0.93215 1.15179 1.07075 1.06364 0.33037 0.30435 0.36697 1.13276 0.85881 0.99011 0.93527 0.88004 1.31632 1.09022 0.17731 0.43871 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0.330239 0.171530 -0.324221 -0.373850 -0.231396 -0.210430 0.251319 0.232567 0.291636 0.264115 0.257976 0.242147 0.245168 0.254183 0.286522 0.240669 0.243533 0.00000 9.68730223e-01 7.83698573e-01 -1.85485801e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4623 1.9920 -4.7146 5.6796 -103.0919 -145.3876 -141.3337 -8.9888 11.3147 -6.1696 26.8458 -15.4499 -11.3960 -8.9888 11.3147 -6.1696 -28.4426 62.6162 24.4192 69.9392 -16.1614 -22.2223 8.2543 -7.3493 -34.8239 7.6679 -7643.1128 -2754.0438 -461.2879 -654.8353 87.5195 -203.2125 -33.3930 -110.9028 -25.5969 -1801.7309 -1598.9684 -522.2178 -24.8945 45.1135 -70.5809 0 -1158.9554061 5.726E-9 2.062E-5 19.9592234,-11.4866011,-8.4726223,-6.6829284,8.4122104,-4.5869289 C01 [X(C17H11N1O6)] 0.9687302 0.7836986 -1.854858 @ -0.000033434 0.000010072 0.000025828 -0.000026635 0.000033377 -0.000014545 -0.000018108 0.000006420 -0.000009022 0.000025787 -0.000016530 -0.000007263 0.000010167 -0.000025747 0.000004346 -0.000028957 -0.000019940 0.000002757 0.000007201 0.000075000 -0.000047081 -0.000006686 -0.000037962 -0.000004166 0.000006137 0.000032760 0.000008046 -0.000015832 0.000008845 -0.000006813 0.000050958 -0.000021620 -0.000018198 -0.000022567 0.000019079 0.000004183 0.000040509 -0.000012689 0.000001349 -0.000009784 -0.000023487 0.000005053 -0.000004154 0.000020837 -0.000000533 -0.000025185 0.000004812 0.000024663 0.000018800 -0.000007584 -0.000020379 0.000024986 -0.000006616 0.000004257 -0.000025536 0.000018374 0.000002458 0.000039904 -0.000086079 0.000052543 0.000008186 0.000005701 -0.000005435 -0.000025413 0.000035969 -0.000020666 0.000003010 0.000006777 0.000013699 0.000004738 -0.000018667 -0.000002097 -0.000004498 0.000003113 0.000005604 -0.000007280 -0.000002352 0.000007679 0.000005679 -0.000001109 -0.000004355 0.000002536 -0.000005077 0.000004719 -0.000000514 0.000004240 0.000001906 0.000003520 -0.000001710 -0.000007123 0.000003131 0.000002057 0.000000423 -0.000001491 -0.000001160 -0.000001124 0.000003543 -0.000001162 -0.000003740 -0.000002874 0.000000053 0.000002412 0.000000158 0.000002004 0.000000616 314.1849999999998 AuxInfo=1/0/N:23,24,21,22,17,15,12,11,18,19,9,8,10,20,14,13,16,7,4,5,6,1,3,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:35OOOO1O1O1NC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s1s9;s8;s2s12;s3s13;s9s14;s1s4s10;s10;s2s3;s17;s7s19;s19;s20;s21;s22s23;s11;s11;s12;s15;s17;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000278285 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H11NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.1849999999998 0 1 AuxInfo=1/0/N:23,24,21,22,17,15,12,11,18,19,9,8,10,20,14,13,16,7,4,5,6,1,3,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:35OOOO1O1O1NC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s1s9;s8;s2s12;s3s13;s9s14;s1s4s10;s10;s2s3;s17;s7s19;s19;s20;s21;s22s23;s11;s11;s12;s15;s17;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20931.inp" -scrdir="/scratch/" chk=000278285-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 000278285 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000120 0.000032 0.036152 0.012298 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.736614e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1926.4226681122 262 620 262 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 35 35 35 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 0 314.1849999999998 AuxInfo=1/0/N:23,24,21,22,17,15,12,11,18,19,9,8,10,20,14,13,16,7,4,5,6,1,3,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:35OOOO1O1O1NC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s1s9;s8;s2s12;s3s13;s9s14;s1s4s10;s10;s2s3;s17;s7s19;s19;s20;s21;s22s23;s11;s11;s12;s15;s17;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.423020 0.000000 6.148923 2.401464 0.000000 2.281801 7.221301 7.625392 0.000000 7.515669 7.874845 9.724058 5.790915 0.000000 5.864726 5.674042 7.453884 4.642104 2.273002 0.000000 6.301228 6.921668 8.629046 4.719134 1.290858 1.297314 0.000000 2.866230 3.763018 4.194334 3.668246 6.353418 4.224837 5.102985 0.000000 2.489076 4.181961 3.753528 4.127919 7.723768 5.628458 6.464146 1.422540 0.000000 2.478601 5.056140 5.679373 2.453129 5.439362 3.592910 4.161301 1.485122 2.487293 0.000000 1.491265 5.691051 5.064453 3.624185 8.219770 6.341151 6.949004 2.500334 1.509610 2.796666 0.000000 4.253484 2.516740 3.645707 4.787450 6.156073 3.895629 5.008464 1.429808 2.475884 2.548578 3.829667 0.000000 5.024781 1.415069 2.323762 5.949002 7.406800 5.139319 6.315002 2.405218 2.781679 3.788770 4.289347 1.391975 0.000000 4.821544 2.321606 1.412138 6.241607 8.605425 6.339689 7.452653 2.796729 2.398012 4.280091 3.801736 2.458113 1.414386 0.000000 3.727739 3.645342 2.519795 5.485449 8.778846 6.580112 7.552440 2.482010 1.419420 3.811569 2.553222 2.893317 2.455237 1.395864 0.000000 1.410937 6.222248 6.483223 1.247977 6.119275 4.573819 4.916236 2.541433 2.906384 1.506988 2.493698 3.803057 4.887793 5.086498 4.291132 0.000000 3.721561 5.443149 6.507949 3.006000 4.296241 2.626994 3.007508 2.495882 3.714909 1.375481 4.084793 3.017000 4.383106 5.170375 4.940734 2.521728 0.000000 7.018812 1.486648 1.491183 8.154681 9.330510 7.109357 8.355065 4.659735 4.648942 6.086220 6.098509 3.674573 2.311494 2.309936 3.678269 7.088527 6.673845 0.000000 4.414856 6.871991 7.984407 3.023604 3.684680 2.843969 2.532563 3.910511 5.014265 2.567260 5.077548 4.479359 5.855135 6.637078 6.320226 3.092958 1.479527 8.138140 0.000000 5.670672 7.486569 8.901168 3.978563 2.382963 2.394454 1.482134 4.989531 6.219530 3.755041 6.408749 5.273777 6.653655 7.613072 7.463758 4.283939 2.558850 8.855799 1.427638 0.000000 4.374560 7.908034 8.732603 3.050077 4.804004 4.260577 3.800325 4.608939 5.428475 3.200006 5.108137 5.456848 6.774598 7.349852 6.802670 3.258302 2.515660 9.073582 1.422804 2.421790 0.000000 6.643465 8.893154 10.292506 4.757174 2.729166 3.643451 2.463819 6.316293 7.475471 4.996311 7.494402 6.677175 8.058733 8.988764 8.768688 5.289474 3.859430 10.265993 2.491805 1.414923 2.819743 0.000000 5.559052 9.243120 10.136015 3.995285 4.989471 5.067125 4.279889 6.006455 6.815740 4.578110 6.398911 6.812633 8.149017 8.754975 8.198849 4.480890 3.817273 10.445818 2.472911 2.799536 1.406923 2.437656 0.000000 6.597206 9.686977 10.850846 4.765814 4.133827 4.825180 3.762790 6.746405 7.732607 5.330255 7.491062 7.343186 8.721014 9.496611 9.092790 5.371940 4.350045 10.990757 2.873147 2.435815 2.449647 1.404903 1.416761 0.000000 2.061539 6.200751 5.175989 4.339747 9.221349 7.329736 7.964411 3.414111 2.181689 3.836786 1.100728 4.631746 4.854709 4.089547 2.715662 3.343068 5.157694 6.373586 6.124301 7.441419 6.096255 8.502291 7.335197 8.456882 0.000000 2.106387 6.163859 5.574013 3.978278 8.392290 6.613739 7.109342 2.964189 2.176282 3.061386 1.108860 4.275466 4.784507 4.340858 3.149504 2.893297 4.134631 6.607918 5.004562 6.408658 4.820322 7.408162 6.065867 7.262481 1.796068 0.000000 4.901758 2.826577 4.492936 4.952500 5.242813 2.984454 4.174983 2.209332 3.474006 2.809292 4.708566 1.092832 2.170766 3.450031 3.984702 4.163584 2.798103 4.210522 4.137260 4.669297 5.311240 6.080330 6.578638 6.910098 5.580388 5.099874 0.000000 4.089598 4.496505 2.833604 6.100786 9.811934 7.635753 8.574658 3.478670 2.201173 4.688017 2.803041 3.986479 3.450466 2.175713 1.093274 4.931900 5.884587 4.221321 7.205595 8.408498 7.550904 9.673827 8.923066 9.903144 2.541567 3.349042 5.077521 0.000000 4.569580 4.843126 6.195178 4.070611 4.182462 2.333283 2.950718 2.657635 3.991068 2.108042 4.665416 2.667938 3.978045 4.963518 5.008689 3.491698 1.095601 6.168110 2.183809 2.881921 3.317895 4.224695 4.523337 4.893337 5.737114 4.686436 2.208097 6.025249 0.000000 7.462003 2.123160 2.123247 8.530834 9.661867 7.472611 8.750499 5.248950 5.235544 6.640934 6.658906 4.260943 2.982235 2.978779 4.261313 7.539785 7.268554 1.104763 8.711814 9.354332 9.705403 10.768662 11.067219 11.555404 6.850078 7.297697 4.716817 4.732868 6.814432 0.000000 7.857449 2.119859 2.121615 9.020979 9.922520 7.746046 8.972631 5.424519 5.415222 6.834359 6.839746 4.410341 3.091665 3.089498 4.414228 7.921939 7.319388 1.101339 8.770620 9.475631 9.687118 10.870026 11.046497 11.590322 7.127893 7.220897 4.874328 4.877070 6.710347 1.841759 0.000000 3.719345 7.779479 8.316912 2.918872 5.785188 4.939263 4.692411 4.287292 4.858940 2.980921 4.336751 5.330344 6.549992 6.931211 6.229445 2.874168 2.707694 8.821035 2.169289 3.415691 1.093781 3.913414 2.167745 3.437888 5.286047 3.911668 5.402106 6.873631 3.559392 9.498167 9.423999 0.000000 7.605413 9.441657 11.002289 5.646616 2.338541 3.918517 2.625570 7.143574 8.367023 5.888792 8.473415 7.358598 8.721082 9.741159 9.620022 6.225006 4.719872 10.857564 3.463674 2.162665 3.911880 1.092772 3.442633 2.188577 9.478628 8.438106 6.648344 10.560789 4.952301 11.308276 11.451108 5.005608 0.000000 5.879262 10.052772 10.771127 4.496011 6.058046 6.141379 5.374680 6.678954 7.322868 5.274947 6.710250 7.605623 8.899285 9.384368 8.707963 4.993386 4.681794 11.190013 3.456410 3.894383 2.167436 3.431188 1.094885 2.182168 7.569787 6.265562 7.473795 9.337708 5.424421 11.843002 11.778166 2.488381 4.355135 0.000000 7.549264 10.767779 11.943401 5.674620 4.773388 5.781310 4.632750 7.833285 8.793091 6.407531 8.484589 8.435794 9.813871 10.587491 10.162859 6.366156 5.444122 12.080164 3.967455 3.429927 3.442504 2.169871 2.185877 1.094313 9.422565 8.222752 7.985433 10.953216 5.966426 12.642243 12.671172 4.342723 2.529289 2.521114 0.000000 C17H11NO6 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 0 314.1849999999998 AuxInfo=1/0/N:23,24,21,22,17,15,12,11,18,19,9,8,10,20,14,13,16,7,4,5,6,1,3,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:35OOOO1O1O1NC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s1s9;s8;s2s12;s3s13;s9s14;s1s4s10;s10;s2s3;s17;s7s19;s19;s20;s21;s22s23;s11;s11;s12;s15;s17;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4396208 0.1368376 0.1100109 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= 13861 NPrTT= 72927 LenC2= 11573 LenP2D= 37055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.35D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 253 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1158.49235862889 -1158.52742125912 -0.035062630229 -1156.22930988636 2.298111372761 -1158.64909588477 -2.419785998410 -1158.61566082189 0.033435062875 -1158.85081531448 -0.235154492590 -1158.82668631136 0.024129003121 -1158.90590689634 -0.079220584978 -1158.95297460711 -0.047067710774 -1158.95451525378 -0.001540646672 -1158.95515455086 -0.000639297075 -1158.95526140635 -0.000106855488 -1158.95529897451 -0.000037568165 -1158.95532623991 -0.000027265397 -1158.95535016422 -0.000023924312 -1158.95535648608 -0.000006321861 -1158.95537734229 -0.000020856211 -1158.95538292763 -0.000005585341 -1158.95537521492 0.000007712716 -1158.95538294010 -0.000007725184 -1158.95538344852 -0.000000508415 -1158.95538345871 -0.000000010190 -1158.95538345925 -0.000000000538 -1158.95538345931 -0.000000000059 -1158.95538345934 -0.000000000030 -1158.95538346 25 1.153761365445e+03 -6.561299005683e+03 2.322159588666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228124 IEndB= 228124 NGot= 402653184 MDV= 402510607 LenX= 402510607 LenY= 402441522 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652568 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= 720000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 1.52D+03 2.11D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 9.32D+02 1.03D+01. 105 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 2.60D+00 1.51D-01. 105 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 2.92D-03 4.99D-03. 99 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 8.49D-07 5.95D-05. 23 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 6.23D-11 5.46D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 8.90D-15 8.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 545 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.604 2.618 231.767 2.917 -14.708 107.179 808.224 57.563 530.171 -4.076 -42.733 191.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4880.100S 2018-03-25T16:16:16.000+02:00 -18.82991 -18.82703 -18.81014 -18.80541 -18.80354 -18.76112 -14.21526 -10.03696 -10.03291 -9.99106 -9.98927 -9.98307 -9.97781 -9.96236 -9.94903 -9.94412 -9.94353 -9.94203 -9.94004 -9.93887 -9.93719 -9.93711 -9.93708 -9.93270 -1.11294 -1.04691 -1.00776 -0.96371 -0.95647 -0.93899 -0.82618 -0.81711 -0.76616 -0.74594 -0.73403 -0.72232 -0.69099 -0.66924 -0.65543 -0.63217 -0.60258 -0.58650 -0.58096 -0.55992 -0.54764 -0.51807 -0.50394 -0.49054 -0.48315 -0.47773 -0.47202 -0.46467 -0.46249 -0.45642 -0.44233 -0.43491 -0.42922 -0.42174 -0.42168 -0.41281 -0.39601 -0.38700 -0.38343 -0.37654 -0.37152 -0.36475 -0.35489 -0.34967 -0.33906 -0.33802 -0.32950 -0.32862 -0.31377 -0.30695 -0.28041 -0.27198 -0.26287 -0.26041 -0.25691 -0.25088 -0.24207 -0.23027 -0.22661 -0.19725 -0.14344 -0.10648 -0.06266 -0.05711 -0.05110 -0.04904 0.00931 0.01388 0.03545 0.04058 0.05006 0.05693 0.06967 0.07960 0.08458 0.09238 0.09836 0.11067 0.11370 0.12148 0.12289 0.12857 0.13942 0.14202 0.15608 0.15950 0.16557 0.17154 0.17436 0.17590 0.18458 0.18995 0.20462 0.21143 0.21580 0.22118 0.23047 0.23172 0.23572 0.24061 0.24095 0.24544 0.25533 0.26329 0.26541 0.26997 0.28878 0.29708 0.30109 0.30212 0.30853 0.31698 0.32123 0.32496 0.33162 0.33747 0.34684 0.35152 0.35799 0.35944 0.36021 0.36467 0.37074 0.37211 0.38192 0.38491 0.38789 0.39482 0.40575 0.40710 0.41405 0.42426 0.43390 0.44091 0.45223 0.45800 0.46448 0.46697 0.47216 0.48514 0.49046 0.50034 0.51313 0.52525 0.53138 0.54391 0.55535 0.56686 0.57940 0.58401 0.59310 0.59617 0.60600 0.61139 0.62010 0.63627 0.64244 0.66985 0.67579 0.68847 0.69670 0.70890 0.73009 0.74190 0.74908 0.76229 0.78186 0.79179 0.80120 0.81087 0.81357 0.82324 0.83783 0.84469 0.86244 0.87417 0.87849 0.89726 0.91338 0.92724 0.94789 0.95257 0.96139 0.96969 0.97760 0.99002 1.00092 1.02071 1.03162 1.06330 1.07376 1.08462 1.10855 1.11710 1.13292 1.14674 1.15732 1.17409 1.19880 1.21538 1.23861 1.26822 1.28741 1.31867 1.33937 1.37690 1.42255 1.46459 1.59743 1.65454 1.72439 1.74344 1.75379 1.77953 22.22839 22.36501 22.43478 22.45642 22.50807 22.52253 22.55011 22.55194 22.57030 22.60564 22.64021 22.65639 22.68382 22.69670 22.73457 22.75089 22.78224 31.34212 41.45493 41.49744 41.51141 41.52978 41.55230 41.56818 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 O O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.214403 -0.257541 -0.258196 -0.206488 -0.202892 -0.207130 0.022713 0.304278 0.283566 0.081162 -0.482545 -0.494446 0.187279 0.183344 -0.537095 0.137026 -0.306431 -0.203779 0.330223 0.171425 -0.324180 -0.373816 -0.231404 -0.210406 0.251324 0.232568 0.291621 0.264101 0.257947 0.242127 0.245149 0.254184 0.286512 0.240674 0.243527 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N C C C C C C C C C C C C C C C C C -0.214403 -0.257541 -0.258196 -0.206488 -0.202892 -0.207130 0.022713 0.304278 0.283566 0.081162 0.001347 -0.202825 0.187279 0.183344 -0.272994 0.137026 -0.048484 0.283498 0.330223 0.171425 -0.069996 -0.087304 0.009270 0.033121 0.00000 9.71337632e-01 7.33912823e-01 -1.87386748e+00 3.98604161e+02 2.61750348e+00 2.31767179e+02 2.91685239e+00 -1.47083346e+01 1.07179106e+02 -6.3600 -2.8953 -0.0008 -0.0007 -0.0006 5.9415 18.2339 31.6298 37.6773 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1268 31.6181 37.6745 51.2753 59.3029 78.7233 92.0300 125.8713 140.0503 158.3989 175.8839 208.7798 239.2914 263.9368 279.3237 291.6002 360.6081 368.4803 374.4550 389.0370 420.2093 427.9261 442.9394 476.5096 495.3284 531.4646 536.8272 567.9217 607.5303 643.1807 651.3200 666.5988 672.0247 682.2625 697.2395 717.5956 729.7231 748.7825 767.5450 773.8427 780.6894 791.3416 829.8011 841.5928 862.1494 864.0398 884.8149 889.9189 927.8460 951.4474 975.6129 977.0963 989.2284 1000.3668 1031.6383 1039.2600 1060.6976 1066.7379 1079.2990 1122.5487 1137.5111 1168.8772 1173.1939 1185.4538 1199.9222 1202.3828 1224.1431 1242.7059 1282.0127 1297.2598 1328.2554 1341.4985 1358.4314 1363.8836 1383.8046 1416.0243 1432.9655 1442.4126 1464.7411 1467.2923 1475.2206 1487.2873 1568.8595 1602.7986 1608.8047 1614.0121 1620.1356 1643.5918 2978.0518 3015.3678 3095.8608 3107.6727 3132.7543 3144.8097 3160.1165 3168.9034 3173.3251 3174.9114 3188.4900 8.0563 6.9622 5.8930 3.1574 5.7803 8.1269 6.7986 9.1323 6.0197 5.8744 4.4731 6.2984 5.5620 6.3700 8.4869 4.9973 7.5626 5.7484 7.5032 7.0226 3.9057 3.7426 4.5927 5.3895 5.2948 4.6427 6.6310 7.5226 6.0289 7.3269 5.9396 6.6982 5.3303 9.6898 6.4977 5.4437 4.1072 6.9012 6.0354 6.7554 1.4901 5.6260 4.7320 8.2514 1.4483 1.4011 1.4271 1.5640 4.0290 8.6951 4.2238 1.4581 1.8814 1.3423 6.0785 2.9893 3.2663 1.4690 3.5541 1.0459 2.0407 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