Gaussian 09 GINC-KIMIK2031 CBGUSER 000195585 EM64L-G09RevD.01 1-Nov-2017 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 291.1699031999998 0 1 AuxInfo=1/0/N:9,10,22,21,17,15,12,8,13,14,19,11,18,16,20,1,7,6,3,4,5,2/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:37FOO1OO1NNCCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8s9;s6;s6;s11;s12;s11;s3s13s14;s13;s2s15;s1s17s18;s4s5s14;s2;s7s21;s8;s9;s9;s10;s10;s12;s15;s17;s21;s21;s22;s22;s4;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9444.inp" -scrdir="/scratch/" chk=000195585.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 000195585 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 19 16 16 16 16 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 2 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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 21 21 21 22 22 19 18 21 16 20 35 20 8 11 12 22 36 37 9 10 23 10 24 25 26 27 13 15 14 28 16 17 16 20 18 29 19 30 19 22 31 32 33 34 1.3317 1.3577 1.4687 1.212 1.3649 0.999 1.22 1.4721 1.4278 1.3841 1.4881 1.0154 1.015 1.5237 1.5251 1.1031 1.5113 1.0911 1.0906 1.0894 1.0916 1.4073 1.4156 1.3718 1.1072 1.4907 1.4156 1.4731 1.4639 1.392 1.0848 1.3776 1.0993 1.4281 1.5362 1.1027 1.1011 1.1119 1.1142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 20 8 8 11 22 22 36 6 6 6 9 10 8 8 10 10 24 8 8 9 9 26 6 6 13 6 6 14 11 11 16 12 12 16 11 11 18 3 3 13 13 13 19 2 2 15 1 1 17 4 4 5 2 2 2 22 22 31 7 7 7 21 21 33 2 4 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 35 11 12 12 36 37 37 9 10 23 23 23 24 25 24 25 25 26 27 26 27 27 13 15 15 14 28 28 16 17 17 16 20 20 18 29 29 13 14 14 19 30 30 15 19 19 17 18 18 5 14 14 22 31 32 31 32 32 21 33 34 33 34 34 118.3885 111.6717 120.6015 118.8587 120.5394 110.9118 110.7875 107.4333 119.4447 119.363 111.2102 119.3108 119.4041 120.7664 118.8163 119.2175 120.2045 109.9516 119.2295 119.7671 120.1665 119.2702 110.3347 118.5193 120.2766 121.2014 122.5628 117.1354 120.3001 122.7604 119.5572 117.6823 121.8648 116.9243 121.2093 118.6629 120.7162 120.6208 121.5997 124.7235 113.6763 119.3222 118.555 122.1228 126.7377 113.2884 119.9738 121.2019 117.5169 121.2812 119.6464 113.7331 126.6183 101.9541 108.6246 109.1954 112.9242 112.7734 110.8866 106.6165 110.731 114.3376 109.8313 109.2942 106.0163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 18 18 18 35 35 11 11 11 12 12 12 8 8 12 12 8 8 11 11 36 36 36 37 37 37 6 6 23 23 6 6 23 23 24 24 25 25 6 6 15 15 6 6 13 13 6 6 28 28 11 11 17 17 11 11 16 16 12 12 20 20 12 12 16 16 11 11 29 29 13 13 30 30 2 2 15 15 2 2 2 31 31 31 32 32 32 2 2 2 2 2 4 4 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 18 18 21 21 21 20 20 8 8 8 8 8 8 11 11 11 11 12 12 12 12 22 22 22 22 22 22 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 15 19 22 31 32 5 14 9 10 23 9 10 23 13 15 13 15 14 28 14 28 21 33 34 21 33 34 24 25 24 25 26 27 26 27 26 27 26 27 16 17 16 17 18 29 18 29 16 20 16 20 3 14 3 14 19 30 19 30 3 13 3 13 4 5 4 5 2 19 2 19 1 18 1 18 1 17 1 17 7 33 34 7 33 34 7 33 34 0.2837 -179.8182 177.8584 -62.7022 58.3421 0.9475 -179.5523 137.2924 67.9331 -77.4141 -42.9493 -112.3086 102.3442 -178.322 2.2692 1.9238 -177.485 178.8282 -1.6336 -1.4133 178.1249 -92.6353 147.9256 28.2572 148.1487 28.7097 -90.9587 -0.3547 140.9742 -142.8566 -1.5277 -141.0881 0.0601 1.4331 142.5813 140.5917 -1.2718 -0.482 -142.3455 0.0229 -179.826 179.426 -0.4229 179.6636 -0.1873 0.271 -179.58 -1.1277 179.3254 179.3483 -0.1986 177.4734 -2.276 -2.6751 177.5756 0.2458 -179.7646 -179.6107 0.3789 -176.9103 2.8299 2.6174 -177.6424 -173.9812 5.4776 6.4687 -174.0725 179.9428 0.0508 -0.2061 179.9019 -179.9991 0.073 0.0116 -179.9162 -0.0607 179.8697 179.8451 -0.2245 161.6411 -78.3377 37.5757 45.2831 165.3043 -78.7823 -81.3983 38.6229 154.5363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 222 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= 11151 LenP2D= 35494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.66D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00301 0.00412 0.00845 0.01002 0.01139 0.01314 0.01520 0.01564 0.01678 0.01772 0.01855 0.01875 0.01911 0.01927 0.01993 0.02024 0.02055 0.02092 0.02121 0.02155 0.02199 0.02224 0.02532 0.02940 0.03116 0.03281 0.03974 0.04242 0.04351 0.05352 0.05550 0.05773 0.06129 0.08728 0.09453 0.10411 0.10459 0.10932 0.12070 0.13133 0.15542 0.15911 0.15994 0.16012 0.16016 0.16043 0.16236 0.16388 0.17387 0.21592 0.22832 0.23239 0.23451 0.23663 0.24549 0.24939 0.24970 0.24999 0.25002 0.25027 0.25069 0.25343 0.25832 0.26219 0.26581 0.29036 0.29675 0.30609 0.31501 0.32083 0.32377 0.32747 0.33260 0.33365 0.33548 0.33651 0.34075 0.34630 0.34692 0.34744 0.34891 0.35068 0.35502 0.36148 0.36372 0.37031 0.38628 0.39206 0.40919 0.42313 0.42703 0.43369 0.44588 0.45119 0.46203 0.47755 0.48234 0.48688 0.50999 0.52176 0.52328 0.55206 0.90534 0.96681 RFO step: Lambda=-9.04414620D-09. 1 2 0.00085801 0.00000044 0.00000025 0.00000010 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 2.64892 2.62026 2.79526 2.40460 2.62662 1.88468 2.39152 2.76601 2.68772 2.59478 2.78076 1.92912 1.92641 2.88871 2.90345 2.07215 2.89985 2.06648 2.06499 2.06683 2.06685 2.69324 2.68544 2.63348 2.06602 2.83099 2.68309 2.79311 2.80523 2.66496 2.06050 2.62148 2.06840 2.69900 2.90436 2.09667 2.09249 2.08657 2.09781 2.06104 1.87896 2.09797 2.09304 2.08893 2.02546 2.02773 1.97962 2.09134 2.09641 1.97318 2.04427 2.04178 2.06698 2.04686 2.04138 2.07715 1.99786 2.05744 2.04547 2.07756 2.04160 2.00713 2.06783 2.10529 2.11004 2.17858 2.03516 2.06944 2.15033 2.06795 2.06490 2.09686 1.98740 2.19892 2.09464 2.09297 2.09557 2.10236 2.19802 1.98280 2.10015 2.06054 2.12250 2.18529 2.03134 2.06655 2.09442 2.06175 2.12702 2.11237 2.00302 2.16778 1.86531 1.91378 1.92623 1.93179 1.92142 1.90517 1.90504 1.91309 1.98705 1.89498 1.89943 1.86204 0.00191 -3.14135 3.12817 -1.06033 1.03901 0.00550 3.14098 2.51552 1.28317 -1.24377 -0.71297 -1.94532 1.81092 3.09492 -0.03917 0.04001 -3.09408 -3.09849 0.04251 -0.04334 3.09766 -1.54965 2.66014 0.57631 2.33944 0.26604 -1.81779 -0.05600 2.45735 -2.55562 -0.04227 -2.47276 0.04121 0.03101 2.54498 2.51176 -0.02908 -0.00921 -2.55005 -0.00516 -3.14127 3.12891 -0.00720 3.13580 -0.00919 0.00189 3.14009 0.00874 -3.13181 -3.13224 0.01039 3.11751 -0.02633 -0.02955 3.10979 0.00612 -3.13762 -3.13027 0.00918 -3.11910 0.02489 0.02131 -3.11788 -3.08520 0.05006 0.05751 -3.09042 -3.13883 0.00445 0.00616 -3.13374 3.13972 0.00024 0.00035 -3.13912 -0.00198 3.13753 3.13807 -0.00560 3.10646 -1.09207 0.92837 1.02338 3.10803 -1.15471 -1.08445 1.00020 3.02064 -0.00001 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00011 -0.00008 0.00001 0.00012 0.00007 0.00001 -0.00016 0.00001 -0.00007 0.00069 0.00064 -0.00111 -0.00101 -0.00100 0.00015 0.00001 -0.00004 0.00000 0.00000 -0.00013 -0.00008 -0.00009 -0.00002 0.00000 0.00007 0.00009 0.00007 0.00010 -0.00002 0.00001 -0.00017 -0.00009 -0.00006 -0.00039 -0.00031 -0.00029 0.00003 0.00012 0.00003 0.00011 -0.00008 -0.00002 -0.00012 -0.00006 0.00000 0.00003 0.00004 0.00007 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00011 -0.00002 -0.00014 -0.00005 -0.00021 -0.00013 -0.00023 -0.00015 0.00001 -0.00002 0.00002 0.00000 0.00026 0.00017 0.00016 0.00007 0.00104 0.00089 0.00114 0.00100 -0.00007 -0.00002 -0.00008 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00008 0.00008 0.00004 0.00004 0.00040 0.00046 0.00030 0.00037 0.00044 0.00028 0.00034 0.00040 0.00024 2.64890 2.62019 2.79523 2.40457 2.62661 1.88468 2.39149 2.76604 2.68772 2.59480 2.78071 1.92911 1.92640 2.88872 2.90345 2.07215 2.89985 2.06648 2.06498 2.06683 2.06684 2.69324 2.68545 2.63346 2.06602 2.83098 2.68310 2.79314 2.80525 2.66496 2.06050 2.62148 2.06840 2.69902 2.90441 2.09666 2.09249 2.08659 2.09781 2.06108 1.87899 2.09798 2.09302 2.08893 2.02553 2.02782 1.97964 2.09129 2.09634 1.97315 2.04436 2.04186 2.06696 2.04689 2.04136 2.07711 1.99790 2.05742 2.04549 2.07751 2.04159 2.00716 2.06783 2.10529 2.11004 2.17857 2.03513 2.06948 2.15033 2.06795 2.06489 2.09687 1.98743 2.19889 2.09464 2.09298 2.09556 2.10239 2.19800 1.98279 2.10015 2.06056 2.12248 2.18528 2.03136 2.06655 2.09443 2.06174 2.12701 2.11240 2.00300 2.16777 1.86528 1.91377 1.92624 1.93190 1.92133 1.90519 1.90516 1.91316 1.98706 1.89482 1.89944 1.86198 0.00260 -3.14071 3.12706 -1.06133 1.03801 0.00565 3.14098 2.51547 1.28317 -1.24377 -0.71310 -1.94540 1.81084 3.09489 -0.03917 0.04008 -3.09399 -3.09842 0.04261 -0.04335 3.09767 -1.54982 2.66005 0.57625 2.33904 0.26573 -1.81807 -0.05597 2.45747 -2.55560 -0.04216 -2.47285 0.04119 0.03089 2.54493 2.51176 -0.02905 -0.00917 -2.54998 -0.00514 -3.14124 3.12890 -0.00719 3.13578 -0.00920 0.00189 3.14010 0.00863 -3.13182 -3.13238 0.01035 3.11730 -0.02646 -0.02978 3.10965 0.00612 -3.13764 -3.13025 0.00918 -3.11884 0.02506 0.02147 -3.11782 -3.08416 0.05095 0.05865 -3.08943 -3.13891 0.00443 0.00608 -3.13377 3.13969 0.00021 0.00034 -3.13913 -0.00190 3.13762 3.13810 -0.00557 3.10686 -1.09161 0.92867 1.02376 3.10847 -1.15443 -1.08412 1.00060 3.02088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.004708 0.000858 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.609344e-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 R39 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 21 21 21 22 22 19 18 21 16 20 35 20 8 11 12 22 36 37 9 10 23 10 24 25 26 27 13 15 14 28 16 17 16 20 18 29 19 30 19 22 31 32 33 34 1.4018 1.3866 1.4792 1.2725 1.3899 0.9973 1.2655 1.4637 1.4223 1.3731 1.4715 1.0208 1.0194 1.5286 1.5364 1.0965 1.5345 1.0935 1.0927 1.0937 1.0937 1.4252 1.4211 1.3936 1.0933 1.4981 1.4198 1.4781 1.4845 1.4102 1.0904 1.3872 1.0945 1.4283 1.5369 1.1095 1.1073 1.1042 1.1101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 20 8 8 11 22 22 36 6 6 6 9 10 8 8 10 10 24 8 8 9 9 26 6 6 13 6 6 14 11 11 16 12 12 16 11 11 18 3 3 13 13 13 19 2 2 15 1 1 17 4 4 5 2 2 2 22 22 31 7 7 7 21 21 33 2 4 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 35 11 12 12 36 37 37 9 10 23 23 23 24 25 24 25 25 26 27 26 27 27 13 15 15 14 28 28 16 17 17 16 20 20 18 29 29 13 14 14 19 30 30 15 19 19 17 18 18 5 14 14 22 31 32 31 32 32 21 33 34 33 34 34 118.0888 107.6563 120.2046 119.9221 119.6867 116.0506 116.1804 113.424 119.8248 120.1153 113.0548 117.1283 116.9856 118.4291 117.2765 116.9625 119.012 114.4692 117.8824 117.1969 119.0353 116.9749 114.9999 118.4778 120.6244 120.8964 124.8235 116.6062 118.5703 123.2047 118.4846 118.31 120.1413 113.8699 125.9888 120.0141 119.9184 120.0673 120.4566 125.9373 113.606 120.3295 118.0604 121.61 125.2081 116.3873 118.4046 120.0014 118.1294 121.869 121.0296 114.7648 124.2046 106.8746 109.6518 110.3649 110.6837 110.089 109.1584 109.1509 109.612 113.8497 108.5745 108.8294 106.6873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 18 18 18 35 35 11 11 11 12 12 12 8 8 12 12 8 8 11 11 36 36 36 37 37 37 6 6 23 23 6 6 23 23 24 24 25 25 6 6 15 15 6 6 13 13 6 6 28 28 11 11 17 17 11 11 16 16 12 12 20 20 12 12 16 16 11 11 29 29 13 13 30 30 2 2 15 15 2 2 2 31 31 31 32 32 2 2 2 2 2 4 4 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 18 18 21 21 21 20 20 8 8 8 8 8 8 11 11 11 11 12 12 12 12 22 22 22 22 22 22 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 15 19 22 31 32 5 14 9 10 23 9 10 23 13 15 13 15 14 28 14 28 21 33 34 21 33 34 24 25 24 25 26 27 26 27 26 27 26 27 16 17 16 17 18 29 18 29 16 20 16 20 3 14 3 14 19 30 19 30 3 13 3 13 4 5 4 5 2 19 2 19 1 18 1 18 1 17 1 17 7 33 34 7 33 34 7 33 0.1095 -179.9858 179.2311 -60.7522 59.5307 0.3151 179.9647 144.1284 73.5202 -71.263 -40.8503 -111.4585 103.7583 177.3256 -2.2444 2.2926 -177.2775 -177.5302 2.4356 -2.483 177.4828 -88.7884 152.4147 33.0203 134.0398 15.2429 -104.1515 -3.2086 140.7958 -146.4264 -2.422 -141.6788 2.3612 1.7768 145.8169 143.9133 -1.6663 -0.5275 -146.1071 -0.2954 -179.9815 179.2734 -0.4127 179.6681 -0.5265 0.1086 179.9139 0.501 -179.4393 -179.4642 0.5955 178.6203 -1.5086 -1.6931 178.178 0.3504 -179.7725 -179.3513 0.5258 -178.7113 1.4259 1.2212 -178.6415 -176.7688 2.8681 3.295 -177.0681 -179.8419 0.2551 0.3531 -179.5499 179.8927 0.014 0.0201 -179.8586 -0.1135 179.7674 179.798 -0.3211 177.9873 -62.571 53.1917 58.6355 178.0772 -66.16 -62.1346 57.307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.1699031999998 AuxInfo=1/0/N:9,10,22,21,17,15,12,8,13,14,19,11,18,16,20,1,7,6,3,4,5,2/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:37FOO1OO1NNCCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8s9;s6;s6;s11;s12;s11;s3s13s14;s13;s2s15;s1s17s18;s4s5s14;s2;s7s21;s8;s9;s9;s10;s10;s12;s15;s17;s21;s21;s22;s22;s4;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13092 0.86135 1.02512 0.90686 1.31876 1.23982 1.38778 0.41460 0.37540 0.48767 1.13228 0.85935 0.94431 0.89730 1.02240 1.13651 1.29368 0.20146 0.28762 0.45636 1.13243 0.85923 0.97205 0.83955 1.30758 1.10780 0.99726 0.39095 0.22848 0.34390 1.13234 0.85935 0.95562 0.88236 1.05477 1.14655 1.25751 0.25812 0.33837 0.50541 1.13243 0.85927 0.96832 0.83726 1.20447 1.16690 1.04476 0.34339 0.32411 0.37971 1.15914 0.83107 0.82100 0.72479 0.98149 0.96552 1.14439 0.05958 0.10192 0.39602 1.15940 0.83106 0.84342 0.78044 0.99556 1.07710 0.98551 0.28207 0.41443 0.20255 1.17422 0.81434 0.73624 0.50183 0.93852 0.77374 0.92001 0.13001 0.02839 0.15132 1.17419 0.81436 0.73161 0.62175 0.89105 0.89834 0.90659 0.12230 0.16338 0.18811 1.17420 0.81439 0.73295 0.59805 0.88711 0.91735 0.88947 0.13503 0.18403 0.14975 1.17432 0.81376 0.75739 0.36062 0.90392 0.86749 0.82368 -0.12036 -0.10253 0.18996 1.17440 0.81387 0.76240 0.53388 0.83549 0.99154 0.75604 0.13254 0.11189 0.19249 1.17426 0.81375 0.74645 0.48073 0.92474 0.90190 0.81514 -0.07889 -0.18010 0.23747 1.17420 0.81387 0.74209 0.46565 0.89197 0.91823 0.85447 -0.02613 -0.14733 0.25568 1.17418 0.81401 0.73833 0.53870 0.90550 0.93827 0.84229 0.05839 0.12952 0.28835 1.17441 0.81368 0.78009 0.29222 0.92108 0.88790 0.74526 0.04426 0.08770 0.16633 1.17429 0.81401 0.74683 0.58745 0.91555 0.96239 0.76925 0.14493 0.22025 0.22676 1.17434 0.81391 0.77274 0.29784 0.79117 0.95779 0.82861 -0.01914 0.02747 0.20261 1.17432 0.81388 0.77374 0.28175 0.89503 0.79057 0.86943 -0.01395 0.02131 0.18789 1.17451 0.81381 0.80439 0.19162 0.93276 0.81238 0.75121 0.16142 0.08424 0.17038 1.17448 0.81404 0.75722 0.60047 0.85075 0.75463 0.96884 0.03850 0.07633 0.19821 1.17434 0.81425 0.73013 0.65526 0.83284 0.84304 0.94769 0.09292 0.11242 0.25864 0.51193 0.21142 0.51091 0.23351 0.51269 0.23462 0.51391 0.23359 0.50992 0.23402 0.50164 0.20559 0.51657 0.19597 0.49992 0.19347 0.51570 0.26445 0.51677 0.25785 0.51207 0.25726 0.50980 0.25809 0.47141 0.15214 0.50993 0.22051 0.50948 0.20984 -6.5836 -6.2611 -0.0885 9.0858 -114.2860 -131.1329 -123.9325 2.3165 2.8294 2.5477 8.8312 -8.0158 -0.8153 2.3165 2.8294 2.5477 -213.1190 -42.4841 15.9102 20.3713 34.3676 -19.7841 -6.0513 2.9247 13.4421 -2.1093 -5986.3911 -2578.4188 -231.0120 369.7993 -44.5927 -158.1743 -10.1575 -190.4928 10.4295 -1981.1157 -1268.8440 -476.3808 113.7823 -60.0600 1.8361 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 0 291.1699031999998 AuxInfo=1/0/N:9,10,22,21,17,15,12,8,13,14,19,11,18,16,20,1,7,6,3,4,5,2/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:37FOO1OO1NNCCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8s9;s6;s6;s11;s12;s11;s3s13s14;s13;s2s15;s1s17s18;s4s5s14;s2;s7s21;s8;s9;s9;s10;s10;s12;s15;s17;s21;s21;s22;s22;s4;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.705381 0.000000 5.069575 6.424343 0.000000 7.742892 8.650370 2.788536 0.000000 8.616586 8.819777 4.363108 2.312366 0.000000 5.624421 4.951427 4.194947 4.863222 4.137169 0.000000 6.270543 3.723787 9.959306 11.870643 11.532075 7.396124 0.000000 6.497657 5.214855 5.657816 6.107956 4.953089 1.463709 6.913686 0.000000 7.846444 6.522547 6.560166 6.508979 4.920465 2.589363 7.855213 1.528639 0.000000 6.904892 5.306476 6.597390 7.149885 5.943796 2.599968 6.476723 1.536441 1.534533 0.000000 4.202268 3.757016 3.713183 5.197241 5.069315 1.422279 6.681307 2.501997 3.814734 3.324715 0.000000 6.404321 6.156219 3.681008 3.653624 2.769796 1.373096 8.763288 2.456200 3.041236 3.586580 2.417162 0.000000 3.717458 4.241004 2.407479 4.415192 4.918486 2.446863 7.615631 3.793555 4.984735 4.643298 1.425202 2.782952 0.000000 6.184396 6.531839 2.451819 2.421617 2.432566 2.452117 9.543098 3.771256 4.403860 4.840516 2.875213 1.393577 2.490441 0.000000 3.708254 2.483170 4.883465 6.602950 6.443029 2.470127 5.268837 2.883282 4.259696 3.314063 1.421076 3.717534 2.476007 4.295911 0.000000 4.919894 5.736362 1.272459 2.936845 3.796922 2.923784 9.086543 4.386120 5.314445 5.361622 2.571764 2.489028 1.498095 1.478050 3.868785 0.000000 2.415354 3.683583 2.820801 5.367702 6.222762 3.737914 7.343015 4.946450 6.216750 5.640378 2.444846 4.202418 1.419831 3.796972 2.832214 2.505528 0.000000 2.427468 1.386581 5.095117 7.265113 7.477694 3.755849 4.895405 4.293276 5.654843 4.617519 2.452166 4.868906 2.858317 5.158911 1.410234 4.355591 2.460992 0.000000 1.401751 2.392241 4.207855 6.701606 7.350868 4.222699 6.109712 5.131451 6.480467 5.620900 2.800610 5.032471 2.435064 4.925093 2.438220 3.787466 1.387228 1.428251 0.000000 7.540537 8.014937 3.101968 1.389950 1.265536 3.727330 10.990525 4.849449 5.154017 5.896796 4.347160 2.412458 3.915089 1.484465 5.765193 2.639491 5.127213 6.640015 6.338540 0.000000 4.184206 1.479187 7.507625 9.474582 9.306556 5.217054 2.451804 5.057604 6.231423 4.904614 4.320515 6.548360 5.172074 7.195087 2.900132 6.652002 4.917411 2.458047 3.750419 8.664548 0.000000 4.835680 2.422798 8.821019 10.924175 10.834035 6.753399 1.471513 6.555580 7.675037 6.305209 5.818859 8.080498 6.560358 8.687447 4.406045 8.055867 6.105426 3.728858 4.803864 10.163951 1.536921 0.000000 6.633239 5.172823 6.150320 6.650917 5.522786 2.145208 6.613050 1.096536 2.251172 2.256551 2.921854 3.106728 4.219767 4.358173 3.046946 4.901185 5.263097 4.384428 5.318724 5.424649 4.889724 6.330386 0.000000 8.145257 7.105210 6.277721 5.943837 4.261733 2.794946 8.703551 2.263664 1.093535 2.252178 4.075668 2.824989 5.027924 4.054205 4.767755 5.100708 6.327003 6.123011 6.771051 4.598344 6.968051 8.435786 3.152725 0.000000 8.721657 7.235705 7.467860 7.221611 5.438177 3.474255 8.198393 2.249861 1.092744 2.274952 4.713049 3.845302 5.915015 5.223554 5.061140 6.219786 7.146932 6.460077 7.364017 5.839013 6.791006 8.174358 2.529769 1.838428 0.000000 7.256602 5.299892 7.527528 8.186019 6.957672 3.492805 5.817821 2.264643 2.276000 1.093718 4.042703 4.575529 5.430040 5.844512 3.681151 6.292449 6.292006 4.875530 6.058575 6.929627 4.602239 5.872717 2.545698 3.151269 2.595356 0.000000 6.569227 5.157709 6.315375 7.031711 6.023429 2.786593 6.569686 2.256767 2.252476 1.093729 3.266120 3.711202 4.429202 4.781245 3.282591 5.154924 5.336950 4.442551 5.333304 5.867492 4.908818 6.284996 3.145560 2.526624 3.156981 1.844874 0.000000 7.472115 7.048866 4.583004 3.928066 2.363635 2.103644 9.374242 2.609582 2.685061 3.673648 3.389056 1.093291 3.875659 2.143505 4.571118 3.475395 5.294712 5.818863 6.089656 2.548329 7.286221 8.821989 3.229619 2.315464 3.298594 4.641132 3.948290 0.000000 4.594871 2.762456 5.848542 7.313723 6.838913 2.703868 4.693687 2.516705 3.803595 2.682681 2.180373 4.069842 3.460161 4.922398 1.090368 4.748875 3.922554 2.172202 3.433347 6.333455 2.579868 4.107979 2.539209 4.502257 4.475036 2.787487 2.861192 4.728120 0.000000 2.676698 4.563086 2.453571 5.214984 6.458083 4.606105 8.275607 5.908577 7.122543 6.639183 3.428877 4.827251 2.162415 4.124504 3.926643 2.668641 1.094550 3.460166 2.171203 5.263523 5.888131 6.973606 6.247429 7.130817 8.066086 7.340876 6.288881 5.908913 5.016942 0.000000 4.683289 2.126701 7.560205 9.383718 9.062380 4.963976 2.706162 4.679679 5.664172 4.222658 4.225198 6.311178 5.203266 7.054084 2.867155 6.634463 5.124874 2.759540 4.092428 8.497862 1.109507 2.190372 4.688411 6.359412 6.255542 3.880789 4.110784 6.981932 2.360904 6.132916 0.000000 4.694622 2.134027 7.557055 9.337021 9.028679 4.949387 2.724413 4.640241 5.868177 4.683526 4.216786 6.281078 5.197111 7.027158 2.860313 6.622862 5.125656 2.761047 4.097724 8.461689 1.107297 2.181128 4.253223 6.710125 6.300028 4.313868 4.930766 6.940222 2.352429 6.135101 1.806513 0.000000 4.755247 2.665965 8.959471 11.137122 11.166792 7.162513 2.115480 7.051213 8.284375 7.007913 6.158460 8.448320 6.783228 8.974811 4.790138 8.266647 6.215017 3.975918 4.890282 10.446038 2.159268 1.104167 6.710764 9.068331 8.757388 6.614751 7.064955 9.224601 4.611248 7.011124 3.089550 2.479789 0.000000 4.632957 2.594061 8.910779 11.149291 11.196129 7.184590 2.172260 7.116027 8.197117 6.769320 6.153523 8.476692 6.750969 8.981922 4.787037 8.240547 6.149338 3.927620 4.809454 10.463473 2.166980 1.110112 7.034075 8.861979 8.791071 6.418192 6.573873 9.274479 4.638838 6.931297 2.555504 3.087537 1.776366 0.000000 8.737897 9.621951 3.752403 0.997330 2.348644 5.641856 12.785800 6.788939 7.032446 7.816501 6.106651 4.350269 5.394310 3.261603 7.522365 3.925914 6.365005 8.235941 7.697481 1.941015 10.408634 11.873152 7.329334 6.390707 7.665788 8.860341 7.727360 4.412825 8.182795 6.193794 10.291483 10.242001 12.095379 12.113943 0.000000 6.750201 4.226054 10.345760 12.215113 11.807690 7.684642 1.020849 7.143561 7.934693 6.492491 7.032235 9.052542 8.000790 9.869448 5.645046 9.454904 7.771495 5.343508 6.565674 11.303848 2.961194 2.127651 6.958461 8.739787 8.287436 5.789761 6.489256 9.628301 5.021516 8.710849 2.844590 3.397906 2.976589 2.433346 13.118865 0.000000 6.900946 4.455272 10.726915 12.650041 12.316610 8.194189 1.019415 7.681567 8.643668 7.321670 7.484456 9.554766 8.399944 10.335381 6.077111 9.870765 8.088123 5.664887 6.831823 11.778252 3.267169 2.127963 7.275164 9.537736 8.912389 6.617540 7.493106 10.151676 5.506536 8.994914 3.674909 3.351908 2.309850 2.817718 13.565161 1.705502 0.000000 0.4578355 0.1522370 0.1156975 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= 237 238 238 238 238 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 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= 11100 LenP2D= 35266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.69D-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= 237 237 238 238 238 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1089.02458454784 -1088.39017488524 0.634409662606 -1089.10464276202 -0.714467876782 -1089.39877660013 -0.294133838114 -1089.40325473081 -0.004478130675 -1089.44733037278 -0.044075641969 -1089.44990471966 -0.002574346880 -1089.45029970361 -0.000394983955 -1089.45034249554 -0.000042791926 -1089.45035190921 -0.000009413667 -1089.45051737210 -0.000165462891 -1089.45051290562 0.000004466481 -1089.45051811373 -0.000005208116 -1089.45051814963 -0.000000035894 -1089.45051820954 -0.000000059910 -1089.45051821596 -0.000000006419 -1089.45051821619 -0.000000000233 -1089.45051821626 -0.000000000076 -1089.45051821625 0.000000000014 -1089.45051822 19 1.085469755862e+03 -6.085224160674e+03 2.142541284970e+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. -2.59018129e+00 -2.46328784e+00 -3.48077463e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 9 8 8 8 8 7 7 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 -0.032314513 0.043105977 -0.007393606 -0.010402830 0.000043774 0.000998410 0.025927862 0.080417015 -0.014287610 0.009414161 0.029148573 0.000132482 0.033768944 -0.060307987 0.006158576 0.004561108 -0.007061512 -0.003611166 -0.002592808 0.010083750 0.005588324 0.000978823 0.012122353 0.007160692 0.011492395 -0.009710165 0.001951313 -0.013418651 -0.001400979 -0.008350421 0.005960323 -0.015114127 0.003374073 -0.010487793 -0.013792231 0.002290226 0.003753520 0.006115453 -0.000457451 0.003008800 0.010258077 -0.000736141 0.002596218 -0.004694188 0.000855099 -0.030962431 -0.067639268 0.010774369 0.005408069 0.003186995 -0.000301107 0.009418602 0.012298832 -0.000922152 0.027959885 -0.035168351 0.005941835 -0.017741444 0.029589379 -0.003220636 -0.005008102 0.017214485 -0.001694205 -0.000322997 -0.010507926 0.001579737 0.000152907 -0.003794783 -0.005090730 0.000205075 0.006526572 -0.002392769 -0.004363205 -0.001397680 0.003947358 -0.001740390 -0.003843082 0.005058918 0.005183072 0.004502599 -0.000224576 -0.005482638 0.007110253 -0.001608267 -0.001106246 -0.003616392 0.000312568 -0.001078693 -0.003113718 0.000363395 -0.003056013 -0.004082007 -0.001365728 -0.001817705 -0.004603853 0.001960787 0.001462748 -0.004262506 -0.003557298 0.002282998 -0.003069911 0.000666580 -0.004226106 -0.005660632 0.000171863 0.002536161 -0.005377233 -0.012056008 -0.009949104 -0.003505554 0.007983267 0.080417015 0.015967518 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1089.47422543106 -1089.47423176179 -0.000006330731 -1089.47423173998 0.000000021813 -1089.47423178272 -0.000000042738 -1089.47423179039 -0.000000007676 -1089.47423179368 -0.000000003283 -1089.47423179390 -0.000000000223 -1089.47423179389 0.000000000008 -1089.47423179 8 1.084492621447e+03 -6.044291754267e+03 2.122558079042e+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 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 -24.277169 -18.814404 -18.797246 -18.750331 -18.724781 -14.090617 -13.992889 -10.029782 -9.997736 -9.995963 -9.983123 -9.980253 -9.978270 -9.973022 -9.967063 -9.942310 -9.939792 -9.938972 -9.933147 -9.930249 -9.929009 -9.923188 -1.107448 -1.005746 -0.993318 -0.938434 -0.922103 -0.918530 -0.822260 -0.818110 -0.799193 -0.744896 -0.720399 -0.704178 -0.679100 -0.632096 -0.611561 -0.599935 -0.578914 -0.568299 -0.558167 -0.545757 -0.516206 -0.512153 -0.493939 -0.480009 -0.477003 -0.467191 -0.456666 -0.439504 -0.434117 -0.420865 -0.415383 -0.411339 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0.545090 0.555570 0.569034 0.588285 0.592437 0.606732 0.617984 0.630852 0.639670 0.664536 0.668309 0.682509 0.702504 0.713784 0.728873 0.764078 0.789498 0.795813 0.800501 0.813461 0.830544 0.832322 0.846351 0.858802 0.861606 0.866717 0.882140 0.891685 0.922062 0.922769 0.937020 0.943087 0.949931 0.964076 0.979760 0.988736 0.989856 1.009751 1.018339 1.022174 1.038433 1.064252 1.066463 1.088848 1.099757 1.114505 1.122814 1.143496 1.158801 1.162834 1.171379 1.196415 1.207734 1.227095 1.230643 1.250994 1.258454 1.338054 1.342770 1.377531 1.422035 1.500750 1.611002 1.717846 1.751794 1.797991 1.950120 22.240821 22.431520 22.442192 22.488052 22.515296 22.555059 22.565610 22.573119 22.583809 22.601792 22.638367 22.693739 22.708398 22.725372 22.779311 31.433775 31.498655 41.482615 41.548586 41.557728 41.583163 52.992411 37.167675 29.115718 29.115571 29.117497 29.117243 22.045017 22.050575 15.956792 15.955653 15.955280 15.958304 15.953851 15.955074 15.953070 15.958256 15.959128 15.956899 15.957141 15.952572 15.951979 15.952590 15.952735 3.655632 2.496109 2.554290 1.895634 2.653092 2.738386 1.540717 1.764262 1.653344 1.729266 1.788009 1.753403 1.708360 1.711439 1.650691 1.781906 1.430054 1.610715 1.782654 1.502494 1.610748 1.216956 2.158901 1.240932 1.144895 1.563126 1.810879 1.774420 1.274285 1.493629 1.373235 1.323378 1.867161 2.017394 1.662323 1.508684 1.706957 1.684373 1.706460 1.761353 1.117712 1.717072 1.510818 2.314118 2.513446 1.426479 2.538814 1.767886 1.792269 1.437192 1.508542 2.333956 1.676096 2.437204 1.766741 1.944830 1.665494 2.418477 1.770273 1.912393 1.790428 2.089242 2.245238 1.348850 1.627561 1.581179 1.583298 1.480912 1.603092 1.386161 1.723491 1.641591 1.548299 1.733363 1.167891 1.836918 1.785270 1.856060 1.512929 1.461444 1.794372 1.572696 2.096085 1.627194 1.621618 1.620178 1.957703 1.522759 1.662238 1.471536 1.636587 1.906139 1.370588 1.561222 1.171760 1.409965 1.854352 1.205956 1.558131 1.372092 1.960704 1.436693 1.283874 1.440641 1.933697 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57.382724 57.407972 57.403024 57.398542 57.391181 57.384181 80.073771 80.070643 105.852981 105.841369 105.841391 105.843423 135.434249 1.084492621447D+03 PT5079.400S Wed Nov 1 14:21:08 2017 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 F O O O O N N 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 -0.148279 -0.231269 -0.179225 -0.390401 -0.260593 -0.184907 -0.571553 -0.168622 -0.511684 -0.482324 0.331744 -0.304546 0.164557 0.057312 -0.427535 0.087075 -0.561708 0.152663 0.206028 0.103284 -0.233481 -0.461535 0.276650 0.255583 0.252689 0.252504 0.256053 0.292770 0.287454 0.306612 0.219851 0.225380 0.230661 0.232108 0.376452 0.269553 0.280680 0.00000 -14.09062 -13.99289 -10.02978 -9.99774 -9.99596 -9.98312 -9.98025 -9.97827 -9.97302 -9.96706 -9.94231 -9.93979 -9.93897 -9.93315 -9.93025 -9.92901 -9.92319 -1.10745 -1.00575 -0.99332 -0.93843 -0.92210 -0.91853 -0.82226 -0.81811 -0.79919 -0.74490 -0.72040 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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 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13099 0.86131 1.02732 0.91720 1.31871 1.20408 1.39224 0.43780 0.38845 0.50066 1.13232 0.85934 0.94539 0.90697 1.00962 1.12517 1.29724 0.21607 0.28288 0.45755 1.13254 0.85915 0.97566 0.86578 1.29801 1.07203 0.99487 0.41512 0.24893 0.36281 1.13241 0.85928 0.96038 0.89506 1.02882 1.14774 1.25865 0.23281 0.36311 0.50334 1.13252 0.85919 0.97188 0.85981 1.23015 1.10279 1.04523 0.39341 0.29960 0.39436 1.15913 0.83106 0.82336 0.71507 0.98877 0.97255 1.13752 0.04670 0.09446 0.39236 1.15920 0.83140 0.82172 0.73986 1.06495 1.02486 1.01260 0.38164 0.31953 0.24624 1.17421 0.81434 0.73542 0.50164 0.93669 0.77679 0.92314 0.13747 0.02404 0.15633 1.17422 0.81435 0.73154 0.63142 0.88599 0.88882 0.90699 0.12563 0.15902 0.19630 1.17424 0.81438 0.73316 0.60734 0.88353 0.90800 0.88408 0.14516 0.18306 0.14864 1.17433 0.81377 0.75659 0.37488 0.90588 0.86063 0.82140 -0.12487 -0.09600 0.19542 1.17440 0.81387 0.76469 0.53382 0.84021 0.99758 0.74600 0.13228 0.11694 0.19217 1.17430 0.81378 0.74624 0.49237 0.91641 0.89768 0.81074 -0.09423 -0.17490 0.24269 1.17425 0.81391 0.74044 0.48845 0.88047 0.90665 0.85055 -0.04864 -0.16652 0.26136 1.17421 0.81402 0.73873 0.55060 0.90069 0.93471 0.83439 0.05950 0.12894 0.29016 1.17450 0.81373 0.77721 0.34329 0.90403 0.87447 0.72993 0.05285 0.07067 0.18079 1.17431 0.81400 0.74911 0.58898 0.91061 0.96769 0.76065 0.14502 0.21468 0.22171 1.17439 0.81394 0.77076 0.32357 0.78062 0.94947 0.82213 -0.01362 -0.00729 0.20497 1.17443 0.81388 0.76965 0.35139 0.88761 0.76007 0.86530 -0.01746 0.00115 0.19797 1.17461 0.81384 0.80254 0.25009 0.90839 0.80407 0.73403 0.15359 0.07676 0.17945 1.17448 0.81406 0.75488 0.59907 0.86433 0.73844 0.96531 0.04063 0.08441 0.19366 1.17431 0.81427 0.72954 0.64148 0.83836 0.83059 0.96241 0.09010 0.09134 0.26130 0.51461 0.20253 0.51022 0.23198 0.51172 0.23249 0.51205 0.23299 0.50920 0.23502 0.50619 0.19277 0.51426 0.19756 0.50034 0.18699 0.51420 0.28064 0.51313 0.26261 0.51363 0.25673 0.51267 0.26174 0.47458 0.14842 0.50122 0.21919 0.50014 0.20707 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 F O O O O N N 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 -0.178753 -0.232547 -0.224916 -0.381585 -0.288950 -0.160980 -0.601991 -0.180069 -0.514289 -0.481598 0.317980 -0.311955 0.174918 0.099077 -0.425945 0.078518 -0.546758 0.181071 0.196014 0.102617 -0.229265 -0.433713 0.282860 0.257808 0.255791 0.254968 0.255783 0.301039 0.288182 0.312676 0.205157 0.224256 0.229642 0.225588 0.377004 0.279582 0.292783 0.00000 -2.61608809e+00 -3.02944249e+00 -4.74533742e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6494 -7.7001 -0.1206 10.1745 -113.4188 -134.1089 -124.9407 7.3860 1.0643 2.8512 10.7373 -9.9528 -0.7845 7.3860 1.0643 2.8512 -194.5703 -66.8887 15.7482 -8.9472 -23.0390 -4.0843 -4.5000 -0.8787 10.7929 -5.4066 -5979.1607 -2725.5846 -226.9050 568.2181 -167.3371 -111.1812 -22.3400 -206.2974 -0.4121 -1998.4536 -1301.8579 -492.3051 117.2032 -60.7940 2.4016 0 -1089.4742318 9.475E-9 8.11E-6 7.9829206,-7.3996296,-0.583291,5.4913062,0.7913065,2.119761 C01 [X(C15H15F1N2O4)] -2.6160881 -3.0294425 -0.0474534 @ 0.000002357 -0.000008996 -0.000000114 0.000019281 -0.000013292 -0.000006615 -0.000007453 -0.000010813 0.000000531 -0.000005009 0.000002614 0.000013941 -0.000000749 -0.000000575 -0.000001431 -0.000001312 -0.000000422 0.000005105 -0.000007693 0.000023069 -0.000009119 0.000003705 -0.000001569 -0.000001886 0.000001592 0.000003160 0.000008906 -0.000000979 0.000001410 -0.000001825 0.000002990 -0.000003052 -0.000001660 0.000005385 0.000011570 0.000006603 -0.000003165 -0.000006305 0.000000354 -0.000012333 -0.000007857 0.000008061 0.000000723 0.000003700 -0.000001109 0.000004290 0.000029541 -0.000004983 -0.000000203 -0.000007756 0.000000793 -0.000022801 0.000001137 0.000002395 -0.000001790 0.000018698 0.000000280 0.000010393 0.000001607 0.000000301 0.000016800 0.000009858 -0.000008558 -0.000025348 -0.000035452 -0.000004251 -0.000000319 0.000002852 0.000000892 0.000001958 0.000001727 0.000000351 0.000001888 -0.000000620 -0.000000773 0.000002795 -0.000001714 0.000001459 0.000006037 -0.000001952 -0.000000228 -0.000000547 -0.000000313 0.000000800 -0.000002407 -0.000000567 0.000000585 -0.000003147 0.000002843 0.000000227 0.000000512 -0.000000875 0.000000825 0.000003369 -0.000002357 -0.000001367 0.000004981 0.000002363 -0.000004915 0.000002899 0.000001351 -0.000002423 -0.000001060 0.000006185 0.000003425 0.000000713 -0.000007672 0.000001774 0.000003648 -0.000011526 -0.000006351 291.1699031999998 AuxInfo=1/0/N:9,10,22,21,17,15,12,8,13,14,19,11,18,16,20,1,7,6,3,4,5,2/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:37FOO1OO1NNCCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8s9;s6;s6;s11;s12;s11;s3s13s14;s13;s2s15;s1s17s18;s4s5s14;s2;s7s21;s8;s9;s9;s10;s10;s12;s15;s17;s21;s21;s22;s22;s4;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000195585 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H15FN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.1699031999998 0 1 AuxInfo=1/0/N:9,10,22,21,17,15,12,8,13,14,19,11,18,16,20,1,7,6,3,4,5,2/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:37FOO1OO1NNCCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8s9;s6;s6;s11;s12;s11;s3s13s14;s13;s2s15;s1s17s18;s4s5s14;s2;s7s21;s8;s9;s9;s10;s10;s12;s15;s17;s21;s21;s22;s22;s4;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10276.inp" -scrdir="/scratch/" chk=000195585-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 000195585 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 19 16 16 16 16 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 2 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| 0.000156 0.000035 0.063090 0.018238 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.019307e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1747.7667663759 250 588 250 80 80 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 0 291.1699031999998 AuxInfo=1/0/N:9,10,22,21,17,15,12,8,13,14,19,11,18,16,20,1,7,6,3,4,5,2/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:37FOO1OO1NNCCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8s9;s6;s6;s11;s12;s11;s3s13s14;s13;s2s15;s1s17s18;s4s5s14;s2;s7s21;s8;s9;s9;s10;s10;s12;s15;s17;s21;s21;s22;s22;s4;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.705381 0.000000 5.069576 6.424344 0.000000 7.742892 8.650370 2.788536 0.000000 8.616586 8.819777 4.363107 2.312366 0.000000 5.624422 4.951428 4.194946 4.863222 4.137169 0.000000 6.270543 3.723787 9.959307 11.870644 11.532075 7.396124 0.000000 6.497657 5.214855 5.657816 6.107956 4.953089 1.463709 6.913686 0.000000 7.846445 6.522548 6.560166 6.508979 4.920466 2.589363 7.855213 1.528640 0.000000 6.904892 5.306476 6.597390 7.149885 5.943797 2.599968 6.476723 1.536442 1.534534 0.000000 4.202268 3.757017 3.713184 5.197241 5.069315 1.422280 6.681308 2.501997 3.814735 3.324715 0.000000 6.404322 6.156220 3.681008 3.653624 2.769796 1.373096 8.763289 2.456200 3.041236 3.586580 2.417163 0.000000 3.717458 4.241004 2.407479 4.415192 4.918486 2.446863 7.615632 3.793556 4.984735 4.643298 1.425202 2.782953 0.000000 6.184397 6.531839 2.451818 2.421617 2.432566 2.452117 9.543098 3.771256 4.403860 4.840516 2.875214 1.393578 2.490442 0.000000 3.708254 2.483170 4.883466 6.602950 6.443029 2.470128 5.268837 2.883282 4.259696 3.314062 1.421076 3.717534 2.476007 4.295911 0.000000 4.919895 5.736362 1.272458 2.936845 3.796922 2.923785 9.086543 4.386120 5.314445 5.361622 2.571764 2.489028 1.498095 1.478051 3.868785 0.000000 2.415354 3.683583 2.820802 5.367702 6.222762 3.737914 7.343015 4.946449 6.216751 5.640378 2.444846 4.202418 1.419831 3.796972 2.832214 2.505528 0.000000 2.427468 1.386581 5.095117 7.265113 7.477694 3.755850 4.895406 4.293276 5.654843 4.617518 2.452166 4.868906 2.858317 5.158911 1.410234 4.355591 2.460992 0.000000 1.401751 2.392241 4.207856 6.701606 7.350868 4.222699 6.109712 5.131451 6.480467 5.620900 2.800610 5.032472 2.435063 4.925093 2.438221 3.787466 1.387227 1.428252 0.000000 7.540538 8.014938 3.101968 1.389950 1.265535 3.727329 10.990526 4.849449 5.154017 5.896797 4.347161 2.412458 3.915090 1.484465 5.765194 2.639492 5.127214 6.640016 6.338540 0.000000 4.184206 1.479186 7.507626 9.474582 9.306556 5.217054 2.451804 5.057604 6.231424 4.904614 4.320515 6.548360 5.172073 7.195087 2.900132 6.652002 4.917411 2.458046 3.750419 8.664548 0.000000 4.835680 2.422798 8.821019 10.924175 10.834034 6.753399 1.471513 6.555580 7.675037 6.305209 5.818858 8.080498 6.560357 8.687447 4.406045 8.055867 6.105426 3.728858 4.803863 10.163951 1.536920 0.000000 6.633240 5.172823 6.150320 6.650916 5.522786 2.145208 6.613050 1.096535 2.251173 2.256551 2.921853 3.106728 4.219767 4.358172 3.046946 4.901185 5.263097 4.384428 5.318724 5.424649 4.889724 6.330386 0.000000 8.145257 7.105210 6.277720 5.943837 4.261733 2.794945 8.703551 2.263664 1.093534 2.252178 4.075668 2.824988 5.027924 4.054205 4.767755 5.100708 6.327002 6.123010 6.771050 4.598343 6.968051 8.435786 3.152724 0.000000 8.721656 7.235705 7.467859 7.221611 5.438177 3.474255 8.198393 2.249861 1.092744 2.274952 4.713049 3.845301 5.915015 5.223554 5.061140 6.219786 7.146932 6.460077 7.364016 5.839013 6.791006 8.174357 2.529769 1.838428 0.000000 7.256602 5.299892 7.527528 8.186019 6.957673 3.492805 5.817821 2.264643 2.276001 1.093718 4.042703 4.575529 5.430039 5.844512 3.681150 6.292449 6.292005 4.875529 6.058575 6.929627 4.602239 5.872716 2.545698 3.151269 2.595356 0.000000 6.569227 5.157710 6.315375 7.031711 6.023429 2.786594 6.569686 2.256767 2.252476 1.093729 3.266120 3.711202 4.429202 4.781245 3.282591 5.154924 5.336949 4.442550 5.333304 5.867492 4.908819 6.284996 3.145560 2.526624 3.156981 1.844874 0.000000 7.472115 7.048866 4.583004 3.928067 2.363635 2.103643 9.374242 2.609581 2.685061 3.673648 3.389056 1.093291 3.875659 2.143505 4.571118 3.475395 5.294712 5.818863 6.089656 2.548329 7.286221 8.821989 3.229619 2.315464 3.298593 4.641132 3.948290 0.000000 4.594872 2.762456 5.848542 7.313723 6.838913 2.703869 4.693687 2.516705 3.803595 2.682680 2.180374 4.069842 3.460161 4.922398 1.090368 4.748875 3.922554 2.172202 3.433348 6.333456 2.579868 4.107978 2.539209 4.502257 4.475035 2.787486 2.861192 4.728120 0.000000 2.676698 4.563086 2.453572 5.214984 6.458083 4.606105 8.275607 5.908577 7.122544 6.639183 3.428877 4.827252 2.162415 4.124504 3.926643 2.668641 1.094550 3.460167 2.171203 5.263524 5.888131 6.973606 6.247429 7.130817 8.066086 7.340876 6.288881 5.908913 5.016942 0.000000 4.683289 2.126702 7.560206 9.383719 9.062380 4.963977 2.706162 4.679679 5.664172 4.222658 4.225198 6.311179 5.203266 7.054084 2.867155 6.634464 5.124874 2.759540 4.092428 8.497862 1.109508 2.190372 4.688411 6.359411 6.255542 3.880788 4.110784 6.981932 2.360905 6.132917 0.000000 4.694622 2.134027 7.557055 9.337021 9.028679 4.949387 2.724413 4.640241 5.868177 4.683526 4.216785 6.281078 5.197110 7.027158 2.860312 6.622861 5.125656 2.761047 4.097724 8.461689 1.107297 2.181128 4.253223 6.710124 6.300027 4.313867 4.930765 6.940222 2.352428 6.135101 1.806513 0.000000 4.755247 2.665965 8.959471 11.137122 11.166792 7.162514 2.115480 7.051213 8.284375 7.007912 6.158459 8.448320 6.783228 8.974810 4.790138 8.266647 6.215016 3.975917 4.890281 10.446038 2.159267 1.104167 6.710764 9.068331 8.757387 6.614750 7.064954 9.224601 4.611248 7.011124 3.089550 2.479789 0.000000 4.632957 2.594061 8.910779 11.149292 11.196129 7.184591 2.172259 7.116027 8.197117 6.769320 6.153523 8.476693 6.750969 8.981922 4.787037 8.240547 6.149338 3.927621 4.809454 10.463474 2.166980 1.110113 7.034075 8.861979 8.791071 6.418192 6.573873 9.274479 4.638838 6.931297 2.555504 3.087537 1.776366 0.000000 8.737898 9.621952 3.752402 0.997330 2.348644 5.641855 12.785800 6.788940 7.032447 7.816502 6.106651 4.350269 5.394310 3.261603 7.522366 3.925915 6.365005 8.235941 7.697481 1.941015 10.408634 11.873152 7.329334 6.390708 7.665788 8.860341 7.727360 4.412825 8.182795 6.193793 10.291483 10.242001 12.095379 12.113944 0.000000 6.750201 4.226053 10.345760 12.215113 11.807690 7.684643 1.020849 7.143562 7.934693 6.492491 7.032235 9.052542 8.000790 9.869448 5.645046 9.454904 7.771495 5.343508 6.565674 11.303849 2.961194 2.127651 6.958461 8.739787 8.287436 5.789761 6.489256 9.628301 5.021516 8.710850 2.844590 3.397906 2.976589 2.433346 13.118865 0.000000 6.900945 4.455271 10.726915 12.650041 12.316610 8.194189 1.019414 7.681567 8.643668 7.321670 7.484456 9.554766 8.399944 10.335381 6.077111 9.870765 8.088123 5.664887 6.831823 11.778252 3.267169 2.127963 7.275164 9.537736 8.912389 6.617539 7.493106 10.151676 5.506535 8.994914 3.674908 3.351908 2.309850 2.817717 13.565161 1.705502 0.000000 C15H15FN2O4 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 0 291.1699031999998 AuxInfo=1/0/N:9,10,22,21,17,15,12,8,13,14,19,11,18,16,20,1,7,6,3,4,5,2/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:37FOO1OO1NNCCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8s9;s6;s6;s11;s12;s11;s3s13s14;s13;s2s15;s1s17s18;s4s5s14;s2;s7s21;s8;s9;s9;s10;s10;s12;s15;s17;s21;s21;s22;s22;s4;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4578355 0.1522370 0.1156975 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= 11100 LenP2D= 35266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.69D-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= 236 237 238 238 238 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1089.04985909255 -1088.31133119073 0.738527901823 -1089.05197964596 -0.740648455228 -1089.39427682646 -0.342297180504 -1089.42567915551 -0.031402329045 -1089.46995241815 -0.044273262639 -1089.47348821122 -0.003535793074 -1089.47405227861 -0.000564067389 -1089.47415043212 -0.000098153512 -1089.47416776055 -0.000017328422 -1089.47417375422 -0.000005993675 -1089.47417793097 -0.000004176750 -1089.47419980431 -0.000021873342 -1089.47419978525 0.000000019059 -1089.47420006808 -0.000000282828 -1089.47420019916 -0.000000131076 -1089.47420023181 -0.000000032653 -1089.47420023376 -0.000000001952 -1089.47420023396 -0.000000000203 -1089.47420023400 -0.000000000035 -1089.47420023400 0.000000000004 -1089.47420023 21 1.084492750921e+03 -6.044291975687e+03 2.122558258156e+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=500128573. 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= 1.36D-14 1.00D-09 XBig12= 7.34D+02 1.76D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 3.06D+02 3.41D+00. 111 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 1.01D+00 9.21D-02. 111 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 7.40D-04 2.45D-03. 86 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.37D-07 3.54D-05. 17 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.34D-11 3.24D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 3.33D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.99D-14 Solved reduced A of dimension 549 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.772 -6.948 213.175 -0.929 -4.437 98.501 539.879 -25.473 459.546 0.967 -22.685 161.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3327S Wed Nov 1 14:35:08 2017 -24.27717 -18.81440 -18.79725 -18.75033 -18.72478 -14.09061 -13.99289 -10.02978 -9.99774 -9.99596 -9.98312 -9.98025 -9.97826 -9.97301 -9.96706 -9.94231 -9.93979 -9.93897 -9.93314 -9.93025 -9.92900 -9.92319 -1.10745 -1.00575 -0.99332 -0.93843 -0.92210 -0.91853 -0.82226 -0.81811 -0.79919 -0.74489 -0.72040 -0.70418 -0.67910 -0.63209 -0.61156 -0.59993 -0.57891 -0.56830 -0.55817 -0.54576 -0.51620 -0.51215 -0.49394 -0.48001 -0.47700 -0.46719 -0.45666 -0.43950 -0.43412 -0.42086 -0.41538 -0.41134 -0.40713 -0.40098 -0.39790 -0.39317 -0.38057 -0.37585 -0.37019 -0.36535 -0.35798 -0.34706 -0.33631 -0.32922 -0.32430 -0.32080 -0.31641 -0.30542 -0.30424 -0.29560 -0.29060 -0.26120 -0.24385 -0.22489 -0.22081 -0.20099 -0.19728 -0.18404 -0.08939 -0.07827 -0.04004 -0.01583 0.01158 0.03550 0.04229 0.05292 0.05376 0.05707 0.06484 0.06817 0.07570 0.07868 0.09262 0.10026 0.10562 0.11682 0.12303 0.12444 0.14334 0.14845 0.15456 0.15968 0.16519 0.17191 0.17923 0.18337 0.19591 0.19769 0.20262 0.20577 0.21359 0.21735 0.22487 0.22899 0.23135 0.23869 0.24493 0.25170 0.25845 0.26272 0.27233 0.27625 0.27771 0.28618 0.28904 0.29457 0.29751 0.30237 0.30495 0.31662 0.32033 0.33211 0.33591 0.33869 0.34792 0.35405 0.35889 0.36244 0.37471 0.38190 0.38531 0.39079 0.39754 0.40075 0.40996 0.41986 0.42493 0.43503 0.43644 0.44642 0.45334 0.46659 0.48348 0.48697 0.49356 0.49984 0.51056 0.52955 0.53285 0.54510 0.55559 0.56905 0.58829 0.59244 0.60674 0.61800 0.63085 0.63968 0.66454 0.66831 0.68253 0.70252 0.71380 0.72886 0.76409 0.78950 0.79581 0.80051 0.81347 0.83054 0.83232 0.84635 0.85881 0.86161 0.86674 0.88215 0.89169 0.92206 0.92277 0.93702 0.94309 0.94994 0.96408 0.97976 0.98873 0.98986 1.00977 1.01835 1.02217 1.03843 1.06425 1.06647 1.08885 1.09975 1.11449 1.12283 1.14350 1.15882 1.16283 1.17138 1.19642 1.20775 1.22710 1.23065 1.25098 1.25846 1.33805 1.34277 1.37752 1.42204 1.50075 1.61100 1.71786 1.75179 1.79799 1.95012 22.24082 22.43152 22.44219 22.48805 22.51530 22.55506 22.56562 22.57312 22.58381 22.60179 22.63837 22.69374 22.70840 22.72538 22.77931 31.43378 31.49866 41.48262 41.54859 41.55773 41.58317 52.99241 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 F O O O O N N 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 -0.178748 -0.232556 -0.224942 -0.381606 -0.288949 -0.160914 -0.601976 -0.180088 -0.514286 -0.481574 0.317958 -0.312049 0.174995 0.099148 -0.426133 0.078577 -0.546756 0.181173 0.195997 0.102574 -0.229274 -0.433745 0.282859 0.257798 0.255799 0.254956 0.255784 0.301058 0.288201 0.312684 0.205157 0.224255 0.229652 0.225600 0.377011 0.279581 0.292781 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 F O O O O N N C C C C C C C C C C C C C C C -0.178748 -0.232556 -0.224942 -0.004595 -0.288949 -0.160914 -0.029615 0.102771 -0.000689 0.029165 0.317958 -0.010991 0.174995 0.099148 -0.137933 0.078577 -0.234072 0.181173 0.195997 0.102574 0.200138 0.021508 0.00000 -2.66613214e+00 2.98478463e+00 -8.07720361e-02 3.02772107e+02 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