Gaussian 09 GINC-KIMIK2024 CBGUSER 000278283 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 282.1861999999998 0 1 AuxInfo=1/0/N:22,20,21,18,19,10,12,7,14,17,15,16,6,9,8,11,13,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:37OOO1O1NC3CC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s6;s6s8;s2s8;s9s11;s3s5s7;s5;s1s2;s14;s4s9;s16;s16;s18;s19;s20s21;s7;s7;s10;s12;s14;s14;s5;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4373.inp" -scrdir="/scratch/" chk=000278283.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 000278283 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 8 15 11 15 13 17 13 14 29 7 9 10 13 23 24 10 11 12 17 25 12 26 16 27 28 30 31 18 19 32 20 33 21 34 22 35 22 36 37 1.3812 1.4722 1.3914 1.4624 1.2215 1.2119 1.3885 1.4837 1.0134 1.5018 1.4008 1.4213 1.524 1.1105 1.1163 1.3756 1.429 1.4223 1.499 1.0855 1.372 1.0938 1.5107 1.1129 1.1213 1.098 1.0981 1.4007 1.4032 1.1048 1.3987 1.0879 1.3964 1.0931 1.398 1.0887 1.3996 1.0892 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 8 11 13 13 14 7 7 9 6 6 6 13 13 23 1 1 10 6 6 12 6 6 8 2 2 8 9 9 11 3 3 5 5 5 5 16 16 27 1 1 1 2 2 30 14 14 18 4 4 9 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 15 14 29 29 9 10 10 13 23 24 23 24 24 10 11 11 12 17 17 8 25 25 8 12 12 11 26 26 5 7 7 16 27 28 27 28 28 2 30 31 30 31 31 18 19 19 9 32 32 20 33 33 21 34 34 22 35 35 22 36 36 21 37 37 106.1023 105.9932 120.5593 121.9446 116.7114 121.697 117.0455 121.256 111.596 111.7318 110.54 110.7741 108.1891 103.6757 127.8748 110.0057 122.1195 121.5127 122.5272 115.96 116.6143 121.8107 121.5723 109.8733 128.4069 121.7196 116.7739 120.1024 123.1229 122.0924 122.0674 115.8174 110.7315 108.6566 109.0647 111.8419 109.9908 106.4264 108.0244 107.6067 107.6219 108.1253 108.1297 117.0323 120.6082 119.4041 119.9877 121.263 121.8536 116.8784 119.8435 120.415 119.741 119.924 119.6471 120.4289 120.1832 119.8328 119.984 120.1175 119.8833 119.999 119.9439 120.0581 119.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 15 15 8 8 8 15 15 11 11 11 14 14 29 29 13 13 13 29 29 29 9 9 9 10 10 10 7 7 10 10 7 7 9 9 6 6 23 23 24 24 1 1 11 11 1 1 10 10 6 6 17 17 6 6 12 12 2 2 8 8 5 5 27 27 28 28 14 14 19 19 14 14 18 18 16 16 33 33 16 16 34 34 18 18 35 35 19 19 36 36 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 15 15 15 11 11 15 15 15 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 12 12 12 12 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 11 2 30 31 8 12 1 30 31 3 7 3 7 16 27 28 16 27 28 13 23 24 13 23 24 12 17 12 17 8 25 8 25 3 5 3 5 3 5 6 25 6 25 2 12 2 12 11 26 11 26 4 32 4 32 9 26 9 26 18 19 18 19 18 19 20 33 20 33 21 34 21 34 22 35 22 35 22 36 22 36 21 37 21 37 20 37 20 37 -179.643 0.2622 -0.3344 -116.8533 116.1974 -0.1216 179.7472 0.2792 116.4605 -115.9223 -5.796 175.9063 -175.3149 6.3874 -94.1016 142.6916 27.0669 75.9475 -47.2593 -162.884 72.4884 -162.8708 -47.9644 -107.9516 16.6892 131.5956 178.9394 -1.0189 -0.6021 179.4396 -179.4641 -0.0515 0.098 179.5105 -104.8455 73.4527 129.9799 -51.7219 16.9751 -164.7267 -179.8764 0.7096 0.2288 -179.1852 -0.0923 -179.9714 179.8193 -0.0598 0.7477 -178.9591 -179.2914 1.0018 166.6592 -14.1446 -13.3013 165.895 179.722 -0.5809 -0.423 179.274 -104.6099 75.386 16.7362 -163.268 134.7706 -45.2336 -179.7985 -0.0752 0.2057 179.929 179.8857 -0.1021 -0.1184 179.8938 -0.1657 179.7692 -179.8909 0.0439 -0.0094 -179.8511 179.9783 0.1366 0.0381 179.9257 -179.8967 -0.009 0.0498 -179.838 179.8912 0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 222 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 10951 LenP2D= 34810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.47D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00118 0.00271 0.00715 0.00891 0.00992 0.01044 0.01499 0.01531 0.01768 0.01836 0.01948 0.02005 0.02041 0.02086 0.02097 0.02104 0.02107 0.02111 0.02116 0.02129 0.02133 0.02167 0.02222 0.02303 0.02520 0.04210 0.04873 0.05287 0.06293 0.06614 0.07210 0.07395 0.09771 0.10017 0.10609 0.11498 0.11775 0.13686 0.14536 0.15450 0.15915 0.15989 0.15997 0.16002 0.16006 0.16016 0.16080 0.16499 0.21168 0.21605 0.22004 0.22081 0.22265 0.22670 0.23134 0.23504 0.23925 0.23988 0.24848 0.24986 0.25163 0.25348 0.26629 0.27713 0.29745 0.30989 0.31619 0.31685 0.32010 0.32087 0.32468 0.32678 0.33186 0.33719 0.33881 0.33916 0.34161 0.34402 0.34480 0.34903 0.34935 0.34978 0.35067 0.35272 0.35494 0.35841 0.39278 0.40698 0.41734 0.41887 0.42165 0.44724 0.45390 0.45515 0.45662 0.45769 0.46380 0.47057 0.47752 0.48378 0.48825 0.51454 0.84174 0.96779 RFO step: Lambda=-4.33915706D-09. 1 2 0.00038457 0.00000006 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.65565 2.82589 2.67482 2.80614 2.39656 2.38849 2.60765 2.78889 1.93248 2.87563 2.71193 2.69298 2.92990 2.08785 2.08748 2.63892 2.67606 2.70873 2.80650 2.06610 2.62029 2.06639 2.88157 2.09166 2.09001 2.08337 2.08437 2.67623 2.68172 2.10553 2.67309 2.07380 2.66703 2.07237 2.67026 2.07072 2.67568 2.07095 2.07062 1.84559 1.84711 2.13634 2.07934 2.06727 2.13720 2.06180 2.08418 2.05462 1.91672 1.95601 1.83889 1.84279 1.83947 2.22061 1.93181 2.13076 2.11811 2.12301 2.04206 2.06220 2.11181 2.10917 1.92449 2.23928 2.11942 2.05170 2.07805 2.15344 2.14984 2.09571 2.03759 1.96759 1.91303 1.84063 1.91884 1.94074 1.87971 1.87545 1.89695 1.89628 1.90777 1.90805 1.97664 2.10520 2.10163 2.07624 2.15802 2.09151 2.03365 2.10559 2.08701 2.09058 2.10355 2.08316 2.09645 2.09522 2.09242 2.09554 2.09750 2.09260 2.09308 2.08826 2.09746 2.09747 -3.12591 0.01264 -0.02249 -2.08511 2.04010 -0.01667 3.12499 0.02393 2.07955 -2.03103 0.00565 3.13611 -3.11199 0.01848 -2.13364 2.00613 -0.01291 0.98415 -1.15927 3.10488 1.32730 -2.85284 -0.81458 -1.81200 0.29105 2.32930 3.14129 0.00051 -0.00262 3.13978 -3.14132 -0.00422 0.00250 3.13959 -3.10864 0.04371 1.03144 -2.09940 -0.91021 2.24214 3.13717 0.00007 -0.00106 -3.13817 0.00255 -3.13911 3.14129 -0.00037 0.00119 -3.13829 -3.14118 0.00253 -3.12699 0.01331 0.01538 -3.12751 -3.14136 -0.00198 0.00031 3.13968 -2.17083 0.98715 -0.03067 3.12731 2.04944 -1.07576 -3.12382 0.01624 0.00162 -3.14151 3.12552 -0.00834 0.00005 -3.13381 -0.00235 3.14071 3.14078 0.00065 -0.00098 -3.13618 3.13282 -0.00238 0.00139 3.14150 3.14152 -0.00156 0.00026 -3.13985 3.13545 -0.00466 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 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 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00016 -0.00015 0.00025 0.00026 0.00025 0.00017 0.00015 -0.00026 -0.00025 -0.00027 -0.00001 0.00002 0.00019 0.00022 -0.00015 -0.00016 -0.00014 -0.00035 -0.00036 -0.00034 -0.00032 -0.00028 -0.00031 -0.00036 -0.00032 -0.00034 0.00000 0.00013 0.00004 0.00017 -0.00001 0.00005 -0.00005 0.00002 0.00038 0.00035 0.00033 0.00030 0.00035 0.00032 0.00004 -0.00003 0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00012 -0.00010 -0.00005 -0.00002 0.00007 0.00010 0.00000 -0.00003 -0.00003 -0.00005 0.00031 0.00027 0.00029 0.00025 0.00032 0.00028 -0.00002 -0.00001 0.00002 0.00003 0.00005 -0.00004 0.00001 -0.00008 -0.00004 0.00000 -0.00005 -0.00001 -0.00001 -0.00003 0.00008 0.00006 0.00004 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 2.65567 2.82584 2.67481 2.80616 2.39657 2.38848 2.60764 2.78891 1.93247 2.87562 2.71192 2.69298 2.92989 2.08784 2.08750 2.63892 2.67606 2.70872 2.80652 2.06610 2.62029 2.06639 2.88156 2.09166 2.09000 2.08337 2.08437 2.67624 2.68172 2.10553 2.67308 2.07380 2.66705 2.07236 2.67027 2.07071 2.67567 2.07095 2.07062 1.84559 1.84711 2.13632 2.07938 2.06724 2.13719 2.06183 2.08417 2.05464 1.91675 1.95598 1.83890 1.84279 1.83945 2.22061 1.93180 2.13077 2.11813 2.12300 2.04206 2.06220 2.11180 2.10917 1.92450 2.23928 2.11940 2.05170 2.07804 2.15344 2.14984 2.09564 2.03765 1.96760 1.91300 1.84061 1.91886 1.94076 1.87971 1.87546 1.89696 1.89629 1.90776 1.90804 1.97664 2.10517 2.10166 2.07624 2.15803 2.09151 2.03365 2.10559 2.08702 2.09057 2.10355 2.08316 2.09645 2.09522 2.09243 2.09553 2.09750 2.09259 2.09308 2.08827 2.09745 2.09747 -3.12607 0.01249 -0.02224 -2.08486 2.04035 -0.01650 3.12514 0.02368 2.07929 -2.03130 0.00564 3.13613 -3.11179 0.01870 -2.13380 2.00597 -0.01305 0.98380 -1.15963 3.10454 1.32698 -2.85312 -0.81489 -1.81236 0.29073 2.32896 3.14129 0.00064 -0.00258 3.13994 -3.14133 -0.00417 0.00245 3.13961 -3.10827 0.04406 1.03176 -2.09909 -0.90986 2.24246 3.13721 0.00004 -0.00104 -3.13821 0.00253 -3.13910 3.14129 -0.00035 0.00119 -3.13826 -3.14130 0.00244 -3.12704 0.01329 0.01544 -3.12741 -3.14136 -0.00201 0.00028 3.13963 -2.17052 0.98742 -0.03038 3.12756 2.04976 -1.07548 -3.12385 0.01623 0.00163 -3.14148 3.12557 -0.00838 0.00006 -3.13389 -0.00239 3.14071 3.14072 0.00064 -0.00099 -3.13621 3.13290 -0.00232 0.00143 3.14153 3.14151 -0.00157 0.00024 -3.13985 3.13546 -0.00464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.002037 0.000385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.205658e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 8 15 11 15 13 17 13 14 29 7 9 10 13 23 24 10 11 12 17 25 12 26 16 27 28 30 31 18 19 32 20 33 21 34 22 35 22 36 37 1.4053 1.4954 1.4155 1.4849 1.2682 1.2639 1.3799 1.4758 1.0226 1.5217 1.4351 1.4251 1.5504 1.1048 1.1046 1.3965 1.4161 1.4334 1.4851 1.0933 1.3866 1.0935 1.5249 1.1069 1.106 1.1025 1.103 1.4162 1.4191 1.1142 1.4145 1.0974 1.4113 1.0966 1.413 1.0958 1.4159 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 8 11 13 13 14 7 7 9 6 6 6 13 13 23 1 1 10 6 6 12 6 6 8 2 2 8 9 9 11 3 3 5 5 5 5 16 16 27 1 1 1 2 2 30 14 14 18 4 4 9 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 15 14 29 29 9 10 10 13 23 24 23 24 24 10 11 11 12 17 17 8 25 25 8 12 12 11 26 26 5 7 7 16 27 28 27 28 28 2 30 31 30 31 31 18 19 19 9 32 32 20 33 33 21 34 34 22 35 35 22 36 36 21 37 37 105.7443 105.8318 122.4031 119.1376 118.4456 122.4527 118.1327 119.4145 117.721 109.82 112.0709 105.3607 105.5841 105.3939 127.2318 110.6846 122.0834 121.359 121.6397 117.0012 118.1554 120.9975 120.8465 110.2651 128.3011 121.4338 117.5537 119.0633 123.3829 123.1766 120.0752 116.7451 112.7349 109.6084 105.46 109.9414 111.1963 107.6995 107.4552 108.6874 108.649 109.3072 109.3233 113.2529 120.6191 120.4147 118.9597 123.6455 119.8347 116.5198 120.6416 119.577 119.7813 120.5248 119.356 120.1177 120.0475 119.8869 120.0656 120.1777 119.8969 119.9244 119.6486 120.1755 120.1759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 15 15 8 8 8 15 15 11 11 11 14 14 29 29 13 13 13 29 29 29 9 9 9 10 10 10 7 7 10 10 7 7 9 9 6 6 23 23 24 24 1 1 11 11 1 1 10 10 6 6 17 17 6 6 12 12 2 2 8 8 5 5 27 27 28 28 14 14 19 19 14 14 18 18 16 16 33 33 16 16 34 34 18 18 35 35 19 19 36 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 15 15 15 11 11 15 15 15 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 12 12 12 12 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 11 2 30 31 8 12 1 30 31 3 7 3 7 16 27 28 16 27 28 13 23 24 13 23 24 12 17 12 17 8 25 8 25 3 5 3 5 3 5 6 25 6 25 2 12 2 12 11 26 11 26 4 32 4 32 9 26 9 26 18 19 18 19 18 19 20 33 20 33 21 34 21 34 22 35 22 35 22 36 22 36 21 37 21 37 20 37 20 -179.1015 0.7243 -1.2887 -119.4683 116.8893 -0.9549 179.0489 1.3713 119.1492 -116.3697 0.3234 179.6861 -178.3037 1.059 -122.2488 114.9427 -0.7399 56.3874 -66.421 177.8964 76.0489 -163.4554 -46.6721 -103.8198 16.6759 133.4592 179.9828 0.029 -0.1502 179.896 -179.9843 -0.242 0.143 179.8853 -178.1122 2.5042 59.0971 -120.2865 -52.1513 128.4651 179.7468 0.004 -0.0609 -179.8037 0.1461 -179.8575 179.9824 -0.0211 0.0679 -179.8106 -179.9762 0.1452 -179.1633 0.7624 0.8809 -179.1933 -179.9865 -0.1136 0.0178 179.8907 -124.3794 56.5596 -1.7574 179.1816 117.4244 -61.6366 -178.9819 0.9304 0.0925 -179.9951 179.0793 -0.4778 0.0028 -179.5542 -0.1345 179.9495 179.9532 0.0373 -0.0564 -179.6898 179.4973 -0.1361 0.0798 179.9948 179.9956 -0.0894 0.0149 -179.9001 179.6482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 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H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 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1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13235 0.85929 0.95156 0.89809 1.05263 1.16296 1.21582 0.23008 0.34517 0.39695 1.13235 0.85929 0.95134 0.89939 1.14619 1.10263 1.18245 0.34587 0.26882 0.35391 1.13242 0.85926 0.96690 0.84611 1.15689 1.16958 1.09244 0.38404 0.32825 0.30810 1.13246 0.85921 0.97496 0.84313 1.22609 1.13480 1.03658 0.33655 0.35225 0.28710 1.15919 0.83111 0.82680 0.70468 1.05617 0.99010 1.05896 0.30469 0.11754 0.29187 1.17435 0.81390 0.75336 0.38569 0.86934 0.85468 0.87202 -0.07907 -0.02776 -0.10384 1.17417 0.81410 0.71638 0.75571 0.87118 0.94147 0.90391 0.09918 0.28360 0.19864 1.17437 0.81386 0.77772 0.29442 0.92625 0.78916 0.85875 0.01386 0.07366 0.09141 1.17431 0.81384 0.74839 0.48516 0.88438 0.86878 0.87428 -0.07498 0.05381 -0.03482 1.17427 0.81405 0.74389 0.53933 0.88862 0.87593 0.89807 0.19798 0.18943 0.23208 1.17434 0.81390 0.77247 0.30901 0.77591 0.89654 0.91034 0.05810 0.03279 0.07587 1.17428 0.81401 0.74591 0.57312 0.89622 0.85902 0.89188 0.15892 0.17229 0.19780 1.17449 0.81405 0.79094 0.23098 0.83107 0.84077 0.83470 0.10284 0.04215 0.07843 1.17427 0.81421 0.72486 0.73637 0.81186 0.95428 0.88357 0.05751 0.27446 0.14995 1.17458 0.81395 0.77983 0.61164 0.81927 0.89347 0.79880 0.09028 0.11851 0.11820 1.17438 0.81398 0.75923 0.34790 0.86910 0.92757 0.80197 -0.08228 -0.23050 0.11864 1.17454 0.81383 0.79285 0.52873 0.94873 0.81603 0.76196 0.16216 0.13735 0.12887 1.17437 0.81405 0.75277 0.53248 0.88942 0.93359 0.80695 0.12999 0.18717 0.21237 1.17436 0.81401 0.75357 0.54943 0.88910 0.93818 0.80182 0.08824 0.16433 0.19708 1.17439 0.81413 0.75644 0.50525 0.88509 0.93634 0.79953 0.07929 0.07848 0.19533 1.17439 0.81411 0.75609 0.51332 0.88610 0.94018 0.79454 0.06425 0.11095 0.18501 1.17439 0.81415 0.75608 0.51899 0.89897 0.91730 0.80409 0.17296 -0.03300 0.21635 0.50896 0.24490 0.50286 0.23581 0.51553 0.22133 0.50344 0.19817 0.51151 0.26264 0.49934 0.24129 0.49954 0.19602 0.51623 0.24020 0.51604 0.23934 0.51331 0.24125 0.52058 0.24283 0.51387 0.21097 0.51959 0.25025 0.51900 0.24774 0.51924 0.24670 -0.8570 -5.4336 4.3877 7.0363 -117.5692 -128.0148 -134.1471 -11.3293 4.4797 10.2311 9.0078 -1.4377 -7.5701 -11.3293 4.4797 10.2311 18.9831 -52.3555 26.1795 -11.2761 -73.4982 83.9805 -10.2069 -18.0619 37.9245 15.6634 -9553.6572 -1682.7253 -882.6656 -365.0819 180.2148 -116.3141 412.2399 284.2604 364.4393 -1806.5059 -1926.7255 -511.0778 84.1229 126.7526 -30.5889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:22,20,21,18,19,10,12,7,14,17,15,16,6,9,8,11,13,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:37OOO1O1NC3CC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s6;s6s8;s2s8;s9s11;s3s5s7;s5;s1s2;s14;s4s9;s16;s16;s18;s19;s20s21;s7;s7;s10;s12;s14;s14;s5;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402798 0.000000 7.127025 7.870872 0.000000 6.388025 5.267273 5.541100 0.000000 5.787609 6.215553 2.329760 4.498966 0.000000 3.763472 4.220763 3.787920 3.715370 2.882114 0.000000 5.035946 5.738667 2.446002 4.293875 2.496719 1.521717 0.000000 1.405309 2.323233 5.972482 5.065209 4.636749 2.420530 3.803894 0.000000 4.181445 3.773478 4.571219 2.425533 3.355098 1.435089 2.592059 2.788877 0.000000 2.509924 3.649342 4.694594 4.893988 3.693466 1.425064 2.528128 1.396457 2.469632 0.000000 2.320804 1.415456 6.492514 4.229489 4.946094 2.821633 4.343143 1.416108 2.411655 2.460934 0.000000 3.631203 2.521719 5.930655 2.845163 4.429139 2.501018 3.908457 2.444599 1.433398 2.880967 1.386597 0.000000 5.978405 6.620262 1.268205 4.657136 1.379910 2.629530 1.550434 4.783010 3.409828 3.575396 5.250435 4.719160 0.000000 6.988774 7.356795 2.870694 5.417055 1.475817 4.348501 3.892070 5.931883 4.684695 5.077296 6.183138 5.649361 2.502955 0.000000 1.495394 1.484946 8.244066 6.516590 6.691185 4.681982 6.111712 2.313344 4.666197 3.682692 2.314178 3.676406 7.031130 7.834129 0.000000 6.966053 7.531735 4.003321 6.544505 2.498530 5.084118 4.837765 6.150456 5.534347 5.443229 6.527792 6.269286 3.598548 1.524859 7.809479 0.000000 5.662401 5.006995 4.446723 1.263935 3.516058 2.549740 3.030778 4.273516 1.485137 3.843229 3.751410 2.488624 3.503630 4.635452 6.057701 5.778570 0.000000 7.622866 7.926791 5.315929 7.058926 3.625511 6.091174 6.052426 6.892859 6.309312 6.412653 7.089202 6.829986 4.866296 2.555505 8.266201 1.416200 6.498113 0.000000 6.714793 7.718851 4.162866 7.412537 3.071011 5.242467 4.924357 6.087096 6.001721 5.303788 6.749208 6.735247 3.842414 2.555400 7.731912 1.419107 6.492262 2.442477 0.000000 8.018298 8.471544 6.455534 8.288708 4.812866 7.063599 7.112509 7.510124 7.364761 7.147099 7.796371 7.741784 6.010290 3.858364 8.631441 2.459379 7.721043 1.414540 2.824375 0.000000 7.156091 8.273598 5.540177 8.588424 4.405814 6.341342 6.175893 6.773485 7.098702 6.166468 7.484436 7.654366 5.211172 3.854893 8.117344 2.457692 7.712205 2.821752 1.411333 2.445593 0.000000 7.801181 8.637007 6.552587 8.984652 5.131486 7.175435 7.168333 7.457199 7.718376 7.039939 7.980674 8.120482 6.156487 4.368626 8.561279 2.843869 8.263893 2.449342 2.450654 1.413040 1.415910 0.000000 5.017203 6.144187 2.698545 5.350128 3.170091 2.162500 1.104841 3.984500 3.474141 2.598673 4.818992 4.652519 2.128858 4.468502 6.267740 5.215217 4.088031 6.518861 4.999277 7.449698 6.158543 7.297484 0.000000 5.797035 6.276737 2.658499 4.057862 3.220852 2.190689 1.104646 4.521090 2.853117 3.347017 4.875495 4.233811 2.131742 4.512665 6.778785 5.654440 2.861952 6.846059 5.857580 7.995619 7.162562 8.136182 1.757517 0.000000 2.813103 4.492630 4.649462 5.867799 3.982931 2.197955 2.735755 2.170523 3.469315 1.093335 3.451536 3.974114 3.700419 5.289445 4.214751 5.518110 4.742022 6.596160 5.104693 7.223113 5.887021 6.911725 2.356818 3.625668 0.000000 4.508640 2.872373 6.646480 2.497287 5.102230 3.479883 4.775186 3.454782 2.184755 3.973993 2.187902 1.093487 5.474656 6.192683 4.253770 6.866670 2.664317 7.276676 7.491040 8.219683 8.406499 8.744311 5.609464 4.957276 5.067259 0.000000 7.481303 7.504741 3.574023 5.043597 2.121215 4.787298 4.479928 6.366282 4.797115 5.653100 6.376960 5.672551 3.187509 1.106859 8.158290 2.168320 4.495125 2.629948 3.463436 4.042385 4.625730 4.859823 5.227666 4.952993 6.034648 6.028865 0.000000 7.736620 8.245191 2.348562 5.973150 2.066746 4.851114 4.053314 6.659109 5.317232 5.645173 7.003683 6.433478 2.512087 1.105987 8.685736 2.183561 5.138165 3.272288 2.889356 4.489594 4.215324 4.870751 4.509958 4.532838 5.729389 7.002733 1.786813 0.000000 4.974850 5.253005 3.230208 4.102394 1.022625 2.420730 2.622094 3.828238 2.727585 3.103547 4.035181 3.589881 2.079445 2.159059 5.769160 2.810729 3.174112 3.713202 3.370981 4.804369 4.540679 5.150591 3.351853 3.438521 3.583709 4.282238 2.568049 2.992962 0.000000 2.123230 2.122044 8.742163 7.148691 7.017529 5.376079 6.778061 3.046746 5.363721 4.355291 3.052085 4.356580 7.523489 8.015101 1.102471 7.796079 6.729973 8.099853 7.693449 8.302315 7.902901 8.207210 6.937120 7.537125 4.808785 4.861123 8.323415 8.927633 6.066982 0.000000 2.123133 2.122649 8.991660 7.120194 7.597833 5.344027 6.743879 3.028311 5.331710 4.330005 3.032655 4.330023 7.808547 8.807018 1.103003 8.838971 6.695700 9.344651 8.717529 9.716687 9.111242 9.605922 6.825736 7.316923 4.785391 4.835821 9.146254 9.615659 6.709000 1.841796 0.000000 6.297132 5.956744 3.607596 2.059174 3.199347 2.744710 2.612918 4.892226 2.219182 4.162920 4.625180 3.479397 2.887721 4.260703 6.882851 5.574532 1.114197 6.432397 6.267649 7.724405 7.583738 8.233468 3.678954 2.206903 4.880443 3.769992 4.186188 4.540514 3.195055 7.561782 7.522127 0.000000 8.068955 8.060087 5.625101 6.696985 3.876409 6.341899 6.354158 7.243365 6.325930 6.830105 7.234394 6.806435 5.162912 2.757900 8.578628 2.178109 6.312292 1.097408 3.437838 2.178825 3.919158 3.441941 6.971654 7.034213 7.160749 7.097968 2.366166 3.504276 3.930520 8.434555 9.659972 6.279482 0.000000 6.483397 7.698008 3.487323 7.344485 2.899410 4.809182 4.283303 5.824416 5.770411 4.856154 6.635215 6.639126 3.282425 2.752245 7.647718 2.177700 6.300967 3.435143 1.096649 3.921001 2.178931 3.444853 4.180208 5.208594 4.503132 7.486389 3.820295 2.835097 3.337215 7.735126 8.560296 5.973841 4.342321 0.000000 8.719794 8.987103 7.442127 8.847287 5.723723 7.928217 8.066775 8.257664 8.097214 8.016520 8.423915 8.357416 6.976952 4.732846 9.192333 3.449259 8.404435 2.178615 3.920143 1.095776 3.440356 2.179185 8.462128 8.926281 8.160452 8.732348 4.721139 5.385838 5.647907 8.774963 10.288179 8.474535 2.505627 5.016765 0.000000 7.271253 8.659412 5.991607 9.346522 5.111717 6.761786 6.558317 7.040929 7.668738 6.413622 7.911256 8.218931 5.725488 4.730047 8.324642 3.448666 8.394957 3.917643 2.175942 3.439056 1.095902 2.180356 6.358843 7.569734 5.960419 9.048713 5.594708 4.977610 5.250411 8.099061 9.257599 8.250100 5.015049 2.507851 4.346891 0.000000 8.362926 9.263725 7.590642 9.982540 6.196035 8.104803 8.153804 8.172394 8.663185 7.846263 8.725974 8.974122 7.199514 5.464335 9.075789 3.939594 9.277033 3.443296 3.443673 2.180322 2.182913 1.095726 8.222475 9.148899 7.665996 9.596238 5.935001 5.944899 6.166599 8.615484 10.102379 9.287500 4.347773 4.350401 2.512780 2.513388 0.000000 0.3411311 0.1679781 0.1378401 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= 240 240 240 240 240 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 11333 LenP2D= 35934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.91D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 243 243 243 243 243 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1010.78735631379 -1010.68419449250 0.103161821294 -1011.00106804824 -0.316873555738 -1011.05194191578 -0.050873867544 -1011.13076881050 -0.078826894722 -1011.13694101718 -0.006172206683 -1011.13783708796 -0.000896070776 -1011.13793416712 -0.000097079157 -1011.13795361468 -0.000019447561 -1011.13811899851 -0.000165383827 -1011.13811903100 -0.000000032491 -1011.13811949633 -0.000000465331 -1011.13811970030 -0.000000203977 -1011.13811974854 -0.000000048236 -1011.13811975013 -0.000000001590 -1011.13811975035 -0.000000000216 -1011.13811975036 -0.000000000016 -1011.13811975037 -0.000000000005 -1011.13811975 18 1.007394311847e+03 -5.660051237977e+03 1.991530845493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.37182268e-01 -2.13772636e+00 1.72625862e+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 36 37 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 1 1 1 1 -0.001615414 -0.011480067 0.012503349 0.011647076 -0.000344391 -0.008849029 -0.024785431 0.046669848 -0.044599249 0.044505284 0.037484855 -0.051744011 -0.003806859 0.004904614 -0.009839116 -0.005618901 -0.008160574 0.015157235 -0.003618430 0.017600311 0.014559018 0.008584815 0.007226689 -0.014602321 0.001948051 0.008208038 -0.012772917 -0.003795189 0.004452210 -0.001943969 -0.011849933 -0.001052721 0.010783021 0.004171814 0.003174752 -0.005433087 0.012743801 -0.044516755 0.037351481 0.006185592 -0.001003966 -0.011865904 0.005682222 -0.005326994 0.001150500 0.007203630 -0.004091569 -0.008572640 -0.036139600 -0.033610064 0.047200643 0.000250862 -0.004246897 -0.000136469 0.002992933 0.009313573 -0.002385300 -0.005179312 -0.009154001 0.004496150 -0.003388387 0.009552755 0.001997118 -0.009342833 0.000623256 0.005286938 0.001406659 -0.004562888 -0.004154833 -0.003376363 -0.007116147 -0.004643097 -0.002420041 -0.001213355 0.004595422 -0.001128324 0.000549606 0.000281609 -0.001011330 0.003247709 0.003650328 0.004412636 -0.003445562 0.010937588 0.004637747 -0.001765233 0.005820529 0.005673535 -0.004589629 0.002157695 0.004528410 -0.005931972 0.000656823 -0.004354541 0.002551926 0.001437692 0.002924684 -0.005357817 -0.001884972 0.000965308 0.000990079 -0.001339900 -0.002617050 -0.003900370 0.001745265 -0.001948081 0.004057449 0.000609852 -0.004469043 0.000263303 0.002388556 0.051744011 0.014388254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1011.15680461159 -1011.15683075502 -0.000026143432 -1011.15683065885 0.000000096176 -1011.15683083366 -0.000000174808 -1011.15683088027 -0.000000046612 -1011.15683088496 -0.000000004696 -1011.15683088518 -0.000000000220 -1011.15683088521 -0.000000000031 -1011.15683088520 0.000000000012 -1011.15683089 9 1.006356276162e+03 -5.679087358423e+03 2.001372125626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 -18.840342 -18.833536 -18.765932 -18.738195 -14.036735 -10.040091 -10.010576 -10.002329 -9.995739 -9.989701 -9.954658 -9.943021 -9.941229 -9.940211 -9.936990 -9.929664 -9.923374 -9.913595 -9.913277 -9.913099 -9.912745 -9.911164 -1.055753 -0.972661 -0.955283 -0.952961 -0.854220 -0.819057 -0.783017 -0.746990 -0.721935 -0.706259 -0.681052 -0.678719 -0.649607 -0.629535 -0.601877 -0.582838 -0.553542 -0.546464 -0.542576 -0.538132 -0.499007 -0.489350 -0.484613 -0.475528 -0.465212 -0.454115 -0.431637 -0.422475 -0.420243 -0.415643 -0.409111 -0.400094 -0.392572 -0.388186 -0.379667 -0.376234 -0.367793 -0.366509 -0.359001 -0.355676 -0.346585 -0.341757 -0.340268 -0.333151 -0.327893 -0.320712 -0.308317 -0.304780 -0.293690 -0.248787 -0.236879 -0.233553 -0.222560 -0.215094 -0.211360 -0.204260 -0.111374 -0.063559 -0.047962 -0.045032 -0.026918 -0.016914 0.002721 0.027700 0.051493 0.061526 0.073519 0.082141 0.083963 0.086918 0.090576 0.096837 0.114929 0.121671 0.124079 0.127975 0.131496 0.138144 0.141071 0.147395 0.151400 0.154723 0.159516 0.160948 0.172301 0.177633 0.188015 0.189805 0.196995 0.209402 0.213879 0.221364 0.225125 0.228464 0.239690 0.247483 0.258371 0.260990 0.262667 0.270294 0.272624 0.279699 0.283004 0.290708 0.295268 0.304366 0.307319 0.314455 0.329473 0.331406 0.334572 0.337894 0.343258 0.353832 0.358008 0.359981 0.366259 0.370901 0.374511 0.382230 0.387541 0.393226 0.395536 0.398381 0.405693 0.412504 0.412942 0.422916 0.426507 0.441004 0.443664 0.445924 0.459110 0.467278 0.473710 0.476364 0.485573 0.496191 0.511244 0.521002 0.536374 0.539035 0.541693 0.556558 0.594773 0.601110 0.603636 0.614743 0.620820 0.631331 0.643035 0.654762 0.662808 0.696143 0.708888 0.719749 0.729361 0.737289 0.747814 0.773466 0.783643 0.792076 0.794615 0.796909 0.810698 0.825393 0.834295 0.841671 0.866287 0.879370 0.903145 0.909566 0.917256 0.926913 0.935447 0.942022 0.952804 0.968710 0.989797 1.005871 1.014222 1.029660 1.042349 1.055466 1.070348 1.097012 1.112553 1.118153 1.127211 1.138062 1.162045 1.177353 1.195165 1.226380 1.252710 1.275708 1.315852 1.334013 1.387573 1.409768 1.440549 1.485761 1.685128 1.690593 1.724216 1.741785 22.251544 22.302792 22.425191 22.442974 22.485783 22.522720 22.541925 22.548529 22.549309 22.610130 22.639216 22.650237 22.661975 22.676980 22.687644 22.759107 22.769437 31.484996 41.504590 41.521044 41.533780 41.553238 29.116161 29.116211 29.117396 29.117658 22.045293 15.959533 15.958174 15.953605 15.953459 15.955299 15.955593 15.957319 15.953849 15.953649 15.953616 15.954794 15.955600 15.955954 15.955377 15.955530 15.956359 15.954823 2.311288 2.816864 2.649264 2.449123 2.090604 1.574373 1.513025 1.627645 1.714234 1.624060 1.606280 1.634457 1.774146 1.629516 1.791087 1.666984 1.429315 1.755280 1.654360 1.458866 1.392188 1.582176 1.209848 1.223802 1.582018 1.232412 1.358742 1.274095 1.393339 1.749695 1.314373 1.534120 1.456606 1.221792 1.206291 1.318552 1.557652 2.201723 1.364792 1.548586 2.113416 2.318211 2.232282 1.757025 1.229713 1.343231 1.490119 1.390503 1.596128 1.535118 1.464282 1.151712 1.949333 1.923445 2.254046 2.180749 1.870787 1.601689 1.430430 1.425119 2.056718 1.898511 2.181221 2.428356 2.077271 1.523112 1.332816 1.692377 1.569577 1.311131 1.313072 1.406513 1.551197 1.261667 1.153938 1.235103 1.396870 1.269336 1.324229 1.610604 1.482811 1.332471 1.662874 1.583746 1.162531 1.322934 2.274091 1.590889 1.694003 0.935604 0.982593 1.480825 1.624371 1.576297 1.718154 1.353964 1.674696 1.446805 1.652442 1.526704 1.566162 1.553756 1.578459 1.368910 1.427638 1.433669 1.713794 1.904615 1.730109 1.738370 1.590847 1.968058 2.136857 1.904989 1.788571 1.888748 2.208313 1.743640 1.584695 1.908705 1.692430 2.016356 1.957094 1.968063 1.983065 1.964697 1.913306 1.809517 2.155931 2.294201 2.342106 1.636392 1.921979 2.000874 2.273370 2.062051 2.356100 2.120252 2.027824 2.642089 1.880554 2.316731 2.209425 2.217494 2.058779 3.256687 2.535120 2.119210 3.193355 2.321281 2.542185 1.970097 2.171814 2.481819 2.554061 2.378604 2.530279 2.568923 2.386844 2.373397 2.490833 2.674718 2.530996 2.630546 2.784124 2.520261 2.699160 2.609204 2.727293 2.765749 2.894169 2.815622 2.894421 2.826484 2.861403 2.860555 2.799551 2.953430 2.798302 2.997284 2.986387 2.924451 3.066917 2.610204 2.903125 2.643795 2.662001 2.757332 2.924518 2.677080 2.652956 2.781081 3.068660 2.771036 2.720481 2.926566 2.809022 2.822963 2.942428 2.768125 3.392648 3.056466 5.142535 5.103649 5.396813 5.469112 57.408798 57.408694 57.401258 57.395003 57.406437 57.410178 57.402976 57.401716 57.405221 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2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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0.51592 0.25678 0.51570 0.25383 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 H H H H -0.251788 -0.254814 -0.268840 -0.211344 -0.363970 0.385453 -0.684555 0.193360 0.241838 -0.517572 0.192365 -0.482479 0.228761 -0.534540 -0.202735 0.484526 -0.242023 -0.439064 -0.366242 -0.217348 -0.225566 -0.239941 0.260520 0.260267 0.268166 0.301351 0.231209 0.268101 0.332157 0.247260 0.246690 0.196335 0.233712 0.244774 0.228201 0.227301 0.230470 0.00000 3.39560326e-01 -1.63944241e+00 1.62537047e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8631 -4.1670 4.1313 5.9310 -124.3806 -130.5363 -133.4949 6.3485 13.3437 -0.5697 5.0900 -1.0657 -4.0243 6.3485 13.3437 -0.5697 81.6081 -56.9487 72.1799 55.7086 -62.9804 54.0084 -32.6424 -11.3819 26.7593 -17.8781 -6850.9955 -2367.0243 -1943.8288 37.3917 204.7874 122.0167 307.8566 171.2322 435.2878 -1364.2292 -1349.0738 -595.8097 13.5600 89.4349 -55.4674 0 -1011.1568309 6.144E-9 7.031E-6 3.7842755,-0.7923167,-2.9919588,4.7199793,9.9207314,-0.4235261 C01 [X(C17H15N1O4)] 0.3395603 -1.6394424 1.6253705 @ 0.000013491 -0.000011250 0.000005081 0.000000459 0.000007480 -0.000005755 -0.000001167 0.000012737 -0.000004272 -0.000002976 -0.000002358 0.000004079 0.000015973 0.000006648 -0.000010474 -0.000001695 0.000001862 -0.000006649 -0.000006013 0.000005640 0.000003581 -0.000005224 0.000013606 -0.000008143 -0.000003711 -0.000008779 0.000006943 0.000005925 0.000001512 0.000000667 0.000007555 -0.000013813 0.000004554 -0.000004067 0.000001815 -0.000000129 0.000003605 -0.000031370 -0.000004093 -0.000012495 -0.000006219 -0.000004641 -0.000012763 0.000014605 0.000022309 -0.000000535 0.000004213 0.000012282 0.000005151 -0.000007844 -0.000012160 -0.000000472 -0.000005092 -0.000002415 0.000000174 0.000011079 -0.000002748 0.000000103 0.000003484 -0.000002786 -0.000006823 -0.000004877 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AuxInfo=1/0/N:22,20,21,18,19,10,12,7,14,17,15,16,6,9,8,11,13,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:37OOO1O1NC3CC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s6;s6s8;s2s8;s9s11;s3s5s7;s5;s1s2;s14;s4s9;s16;s16;s18;s19;s20s21;s7;s7;s10;s12;s14;s14;s5;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000278283 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1861999999998 0 1 AuxInfo=1/0/N:22,20,21,18,19,10,12,7,14,17,15,16,6,9,8,11,13,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:37OOO1O1NC3CC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s6;s6s8;s2s8;s9s11;s3s5s7;s5;s1s2;s14;s4s9;s16;s16;s18;s19;s20s21;s7;s7;s10;s12;s14;s14;s5;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5506.inp" -scrdir="/scratch/" chk=000278283-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 000278283 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000099 0.000034 0.140014 0.028349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.927919e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1660.2021237831 250 588 250 78 78 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:22,20,21,18,19,10,12,7,14,17,15,16,6,9,8,11,13,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:37OOO1O1NC3CC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s6;s6s8;s2s8;s9s11;s3s5s7;s5;s1s2;s14;s4s9;s16;s16;s18;s19;s20s21;s7;s7;s10;s12;s14;s14;s5;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402799 0.000000 7.127025 7.870872 0.000000 6.388026 5.267273 5.541099 0.000000 5.787610 6.215554 2.329759 4.498967 0.000000 3.763472 4.220763 3.787920 3.715370 2.882114 0.000000 5.035947 5.738667 2.446001 4.293875 2.496719 1.521717 0.000000 1.405309 2.323233 5.972482 5.065210 4.636750 2.420530 3.803895 0.000000 4.181445 3.773478 4.571218 2.425533 3.355099 1.435089 2.592059 2.788877 0.000000 2.509925 3.649342 4.694594 4.893988 3.693466 1.425064 2.528128 1.396458 2.469631 0.000000 2.320805 1.415456 6.492514 4.229489 4.946095 2.821633 4.343143 1.416108 2.411655 2.460935 0.000000 3.631204 2.521718 5.930655 2.845164 4.429140 2.501018 3.908457 2.444599 1.433398 2.880967 1.386597 0.000000 5.978406 6.620261 1.268205 4.657136 1.379909 2.629530 1.550434 4.783009 3.409828 3.575396 5.250435 4.719159 0.000000 6.988774 7.356795 2.870694 5.417054 1.475816 4.348501 3.892069 5.931883 4.684695 5.077296 6.183138 5.649361 2.502955 0.000000 1.495394 1.484947 8.244066 6.516591 6.691186 4.681982 6.111713 2.313344 4.666197 3.682692 2.314178 3.676406 7.031130 7.834129 0.000000 6.966053 7.531735 4.003321 6.544505 2.498530 5.084118 4.837765 6.150455 5.534348 5.443229 6.527792 6.269286 3.598548 1.524859 7.809478 0.000000 5.662402 5.006995 4.446723 1.263935 3.516058 2.549741 3.030778 4.273517 1.485138 3.843230 3.751411 2.488625 3.503630 4.635451 6.057702 5.778571 0.000000 7.622866 7.926790 5.315928 7.058925 3.625510 6.091174 6.052425 6.892858 6.309312 6.412653 7.089202 6.829986 4.866296 2.555505 8.266200 1.416199 6.498112 0.000000 6.714792 7.718850 4.162866 7.412537 3.071011 5.242466 4.924357 6.087096 6.001721 5.303788 6.749209 6.735246 3.842414 2.555400 7.731911 1.419107 6.492262 2.442477 0.000000 8.018298 8.471544 6.455534 8.288707 4.812865 7.063599 7.112508 7.510123 7.364760 7.147099 7.796371 7.741784 6.010290 3.858364 8.631440 2.459378 7.721043 1.414540 2.824375 0.000000 7.156092 8.273598 5.540177 8.588424 4.405813 6.341342 6.175892 6.773485 7.098702 6.166468 7.484437 7.654366 5.211171 3.854893 8.117344 2.457692 7.712205 2.821753 1.411333 2.445594 0.000000 7.801182 8.637007 6.552587 8.984652 5.131486 7.175435 7.168333 7.457198 7.718376 7.039940 7.980675 8.120482 6.156487 4.368626 8.561279 2.843868 8.263894 2.449342 2.450654 1.413040 1.415910 0.000000 5.017203 6.144187 2.698544 5.350128 3.170091 2.162500 1.104841 3.984500 3.474141 2.598673 4.818992 4.652519 2.128858 4.468501 6.267740 5.215217 4.088031 6.518861 4.999277 7.449698 6.158543 7.297485 0.000000 5.797035 6.276736 2.658499 4.057862 3.220852 2.190689 1.104646 4.521090 2.853117 3.347017 4.875495 4.233810 2.131742 4.512665 6.778785 5.654440 2.861951 6.846058 5.857580 7.995618 7.162562 8.136183 1.757517 0.000000 2.813103 4.492630 4.649462 5.867798 3.982931 2.197955 2.735755 2.170523 3.469314 1.093335 3.451536 3.974113 3.700418 5.289445 4.214751 5.518110 4.742022 6.596160 5.104693 7.223112 5.887021 6.911725 2.356818 3.625667 0.000000 4.508641 2.872373 6.646479 2.497287 5.102231 3.479883 4.775186 3.454783 2.184756 3.973994 2.187902 1.093487 5.474657 6.192683 4.253771 6.866670 2.664317 7.276676 7.491041 8.219683 8.406500 8.744311 5.609464 4.957275 5.067259 0.000000 7.481304 7.504741 3.574022 5.043598 2.121215 4.787299 4.479928 6.366282 4.797115 5.653100 6.376961 5.672552 3.187509 1.106859 8.158290 2.168321 4.495126 2.629947 3.463437 4.042385 4.625730 4.859823 5.227666 4.952993 6.034648 6.028866 0.000000 7.736621 8.245191 2.348562 5.973150 2.066746 4.851114 4.053314 6.659109 5.317232 5.645173 7.003683 6.433478 2.512087 1.105988 8.685737 2.183562 5.138165 3.272288 2.889357 4.489594 4.215324 4.870752 4.509959 4.532838 5.729389 7.002733 1.786813 0.000000 4.974851 5.253005 3.230208 4.102394 1.022625 2.420731 2.622095 3.828239 2.727586 3.103548 4.035182 3.589881 2.079445 2.159059 5.769160 2.810729 3.174112 3.713201 3.370980 4.804368 4.540679 5.150591 3.351853 3.438521 3.583710 4.282239 2.568049 2.992962 0.000000 2.123229 2.122044 8.742162 7.148691 7.017530 5.376079 6.778061 3.046745 5.363720 4.355291 3.052084 4.356580 7.523489 8.015101 1.102470 7.796079 6.729973 8.099853 7.693448 8.302315 7.902901 8.207210 6.937119 7.537124 4.808784 4.861123 8.323415 8.927633 6.066983 0.000000 2.123133 2.122650 8.991660 7.120195 7.597834 5.344027 6.743879 3.028311 5.331710 4.330005 3.032655 4.330024 7.808547 8.807018 1.103004 8.838971 6.695701 9.344652 8.717529 9.716687 9.111243 9.605923 6.825735 7.316923 4.785391 4.835821 9.146254 9.615660 6.709001 1.841796 0.000000 6.297133 5.956744 3.607595 2.059175 3.199348 2.744710 2.612918 4.892226 2.219183 4.162920 4.625181 3.479397 2.887721 4.260702 6.882851 5.574532 1.114197 6.432397 6.267648 7.724404 7.583738 8.233468 3.678953 2.206903 4.880443 3.769992 4.186188 4.540514 3.195055 7.561782 7.522127 0.000000 8.068956 8.060087 5.625102 6.696985 3.876410 6.341899 6.354158 7.243365 6.325930 6.830106 7.234395 6.806435 5.162912 2.757901 8.578628 2.178109 6.312292 1.097407 3.437838 2.178825 3.919158 3.441941 6.971655 7.034213 7.160749 7.097969 2.366166 3.504277 3.930520 8.434556 9.659973 6.279482 0.000000 6.483397 7.698008 3.487323 7.344485 2.899410 4.809182 4.283302 5.824415 5.770411 4.856154 6.635215 6.639126 3.282424 2.752245 7.647718 2.177700 6.300967 3.435143 1.096650 3.921002 2.178931 3.444853 4.180208 5.208594 4.503132 7.486389 3.820295 2.835097 3.337215 7.735126 8.560296 5.973840 4.342321 0.000000 8.719794 8.987103 7.442127 8.847287 5.723723 7.928217 8.066775 8.257663 8.097215 8.016520 8.423915 8.357416 6.976951 4.732846 9.192333 3.449259 8.404435 2.178616 3.920143 1.095776 3.440356 2.179185 8.462128 8.926281 8.160452 8.732349 4.721140 5.385838 5.647907 8.774963 10.288179 8.474535 2.505627 5.016765 0.000000 7.271253 8.659412 5.991607 9.346523 5.111717 6.761786 6.558317 7.040929 7.668738 6.413623 7.911257 8.218931 5.725488 4.730047 8.324643 3.448666 8.394958 3.917643 2.175942 3.439056 1.095902 2.180356 6.358844 7.569735 5.960419 9.048714 5.594709 4.977611 5.250411 8.099061 9.257600 8.250100 5.015049 2.507852 4.346892 0.000000 8.362926 9.263725 7.590641 9.982540 6.196035 8.104802 8.153804 8.172394 8.663185 7.846264 8.725974 8.974122 7.199513 5.464335 9.075789 3.939594 9.277033 3.443297 3.443672 2.180323 2.182913 1.095726 8.222475 9.148899 7.665995 9.596238 5.935001 5.944899 6.166598 8.615485 10.102380 9.287499 4.347773 4.350401 2.512780 2.513387 0.000000 C17H15NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:22,20,21,18,19,10,12,7,14,17,15,16,6,9,8,11,13,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:37OOO1O1NC3CC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s6;s6s8;s2s8;s9s11;s3s5s7;s5;s1s2;s14;s4s9;s16;s16;s18;s19;s20s21;s7;s7;s10;s12;s14;s14;s5;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3411311 0.1679781 0.1378401 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= 13203 NPrTT= 68403 LenC2= 11333 LenP2D= 35934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.91D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 243 243 243 243 243 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1010.81355300234 -1010.53175638726 0.281796615084 -1010.99584600892 -0.464089621657 -1010.98355163815 0.012294370763 -1011.09672713025 -0.113175492093 -1011.15369471046 -0.056967580212 -1011.15623904462 -0.002544334163 -1011.15663549488 -0.000396450261 -1011.15674347797 -0.000107983092 -1011.15674783714 -0.000004359164 -1011.15677835815 -0.000030521009 -1011.15677752861 0.000000829533 -1011.15677891238 -0.000001383762 -1011.15677897563 -0.000000063249 -1011.15677904232 -0.000000066692 -1011.15677904644 -0.000000004126 -1011.15677904667 -0.000000000225 -1011.15677904676 -0.000000000095 -1011.15677904676 0.000000000000 -1011.15677905 19 1.006356460846e+03 -5.679087786352e+03 2.001372422676e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128580. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 6.23D+02 9.56D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.01D+02 1.91D+00. 111 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.06D+00 1.02D-01. 111 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 7.44D-04 2.14D-03. 92 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.63D-07 3.17D-05. 13 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.48D-11 4.27D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.30D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 552 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.430 8.560 235.790 7.017 -12.125 189.660 276.155 23.493 493.874 38.319 -58.950 446.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3409.600S 2018-03-25T16:12:50.000+02:00 -18.84032 -18.83352 -18.76594 -18.73819 -14.03674 -10.04008 -10.01058 -10.00232 -9.99573 -9.98970 -9.95466 -9.94302 -9.94123 -9.94021 -9.93698 -9.92966 -9.92337 -9.91360 -9.91328 -9.91310 -9.91275 -9.91116 -1.05574 -0.97265 -0.95529 -0.95296 -0.85422 -0.81905 -0.78302 -0.74699 -0.72193 -0.70626 -0.68105 -0.67872 -0.64960 -0.62953 -0.60188 -0.58283 -0.55354 -0.54646 -0.54258 -0.53813 -0.49900 -0.48935 -0.48460 -0.47553 -0.46521 -0.45411 -0.43163 -0.42247 -0.42024 -0.41564 -0.40911 -0.40009 -0.39257 -0.38818 -0.37967 -0.37623 -0.36779 -0.36651 -0.35900 -0.35568 -0.34658 -0.34175 -0.34026 -0.33315 -0.32790 -0.32071 -0.30832 -0.30478 -0.29368 -0.24879 -0.23688 -0.23355 -0.22256 -0.21509 -0.21136 -0.20426 -0.11137 -0.06356 -0.04796 -0.04503 -0.02692 -0.01691 0.00273 0.02775 0.05152 0.06153 0.07353 0.08216 0.08397 0.08694 0.09057 0.09684 0.11493 0.12168 0.12408 0.12798 0.13150 0.13814 0.14107 0.14740 0.15140 0.15472 0.15953 0.16095 0.17230 0.17764 0.18803 0.18981 0.19701 0.20948 0.21416 0.22139 0.22517 0.22846 0.23969 0.24748 0.25838 0.26100 0.26267 0.27029 0.27264 0.27970 0.28299 0.29069 0.29533 0.30440 0.30734 0.31447 0.32953 0.33141 0.33460 0.33791 0.34328 0.35384 0.35802 0.35998 0.36627 0.37091 0.37453 0.38224 0.38757 0.39323 0.39556 0.39842 0.40570 0.41253 0.41293 0.42291 0.42648 0.44103 0.44367 0.44589 0.45911 0.46730 0.47373 0.47637 0.48557 0.49619 0.51124 0.52100 0.53635 0.53907 0.54170 0.55658 0.59475 0.60111 0.60364 0.61473 0.62081 0.63131 0.64304 0.65480 0.66282 0.69614 0.70889 0.71976 0.72937 0.73728 0.74784 0.77347 0.78366 0.79210 0.79465 0.79693 0.81071 0.82544 0.83431 0.84167 0.86630 0.87938 0.90314 0.90957 0.91728 0.92692 0.93542 0.94201 0.95281 0.96872 0.98980 1.00586 1.01424 1.02968 1.04237 1.05556 1.07041 1.09701 1.11255 1.11814 1.12724 1.13806 1.16205 1.17736 1.19517 1.22638 1.25272 1.27570 1.31587 1.33404 1.38756 1.40979 1.44055 1.48578 1.68512 1.69058 1.72424 1.74180 22.25155 22.30279 22.42520 22.44298 22.48579 22.52272 22.54193 22.54853 22.54931 22.61013 22.63922 22.65024 22.66198 22.67698 22.68765 22.75911 22.76943 31.48499 41.50461 41.52106 41.53377 41.55324 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 H H H H -0.251936 -0.254951 -0.268859 -0.211361 -0.363945 0.385485 -0.684477 0.193396 0.241835 -0.517629 0.192366 -0.482415 0.228789 -0.534600 -0.202428 0.484480 -0.242065 -0.438982 -0.366054 -0.217366 -0.225628 -0.239932 0.260500 0.260237 0.268217 0.301327 0.231200 0.268133 0.332132 0.247200 0.246632 0.196368 0.233697 0.244670 0.228202 0.227310 0.230453 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 O O O O N C C C C C C C C C C C C C C C C C -0.251936 -0.254951 -0.268859 -0.211361 -0.031814 0.385485 -0.163740 0.193396 0.241835 -0.249411 0.192366 -0.181088 0.228789 -0.035267 0.291403 0.484480 -0.045697 -0.205285 -0.121384 0.010837 0.001681 -0.009478 0.00000 3.54463720e-01 2.27380521e+00 -3.85945307e-01 1.85430092e+02 8.55998978e+00 2.35790207e+02 7.01681832e+00 -1.21250763e+01 1.89659827e+02 -11.3200 -8.3105 -2.4204 0.0008 0.0008 0.0008 6.9749 12.6294 23.1249 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.2063 11.0401 22.9903 25.3824 34.8567 49.9702 64.1107 96.3090 152.9029 180.7711 185.5172 192.8690 220.4211 252.3029 281.6913 298.1113 305.0865 357.4989 367.2119 390.4265 403.4836 441.6496 479.6758 489.2914 536.4519 581.0427 585.1883 599.8970 604.9520 617.7301 638.1226 674.3714 684.4687 705.4562 722.7410 752.4647 759.3393 768.6638 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1.3978 6.0432 1.3559 2.4663 4.3335 2.2187 4.2842 1.5520 1.5997 1.0377 2.7671 1.7105 1.0544 1.4714 1.1153 2.3938 2.0325 1.2821 1.3698 3.5128 1.7616 1.3152 1.4062 1.3415 1.5725 5.7707 5.3249 2.8578 2.1397 1.1436 2.2445 1.1958 1.9582 1.4072 1.7905 7.6771 6.0610 8.2079 7.9247 6.1093 7.8764 1.0852 1.0606 1.0610 1.0536 1.1012 1.0995 1.1192 1.0874 1.0863 1.0913 1.0962 1.1015 1.0931 1.0931 1.0775 0.0000 0.0003 0.0012 0.0017 0.0049 0.0082 0.0138 0.0474 0.0820 0.0716 0.1099 0.0909 0.1849 0.2106 0.1873 0.1413 0.2146 0.5174 0.4872 0.3009 0.2682 0.3595 0.5049 0.5632 0.5542 1.1034 0.9577 1.0841 1.0866 1.3866 0.3021 1.8896 2.3129 0.5194 1.3930 1.0524 0.9302 2.0064 1.5067 3.9289 1.3950 0.5419 1.2699 0.6835 0.6625 0.7037 1.0865 1.2486 1.9262 0.7873 3.4917 0.7927 1.4713 2.6514 1.3766 2.8493 1.0332 1.1177 0.7667 2.1176 1.3550 0.8545 1.2180 0.9264 2.0792 1.7708 1.1531 1.2395 3.3297 1.7335 1.3519 1.5181 1.4634 1.7582 6.5351 6.3079 3.4358 2.6205 1.4382 2.8562 1.5247 2.5442 1.8306 2.3474 11.2714 9.0902 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