Gaussian 09 GINC-KIMIK2019 CBGUSER 000288877 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:5,6,18,16,17,14,15,11,12,7,8,13,10,4,9,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34OO1CC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s2s3;;s7s10;s8s10;s10;s13;s13;s14;s15;s16s17;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s14;s15;s1;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23966.inp" -scrdir="/scratch/" chk=000288877.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 000288877 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 16 16 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 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 9 31 9 4 5 6 9 7 8 19 20 21 22 23 24 11 25 12 26 11 12 13 27 28 14 15 16 29 17 30 18 32 18 33 34 1.3822 0.9942 1.2078 1.5251 1.5369 1.538 1.5383 1.4008 1.4064 1.0965 1.099 1.0968 1.0971 1.0994 1.0966 1.3973 1.0945 1.3943 1.09 1.4018 1.4041 1.4794 1.0899 1.0892 1.404 1.4041 1.3972 1.0887 1.3971 1.0891 1.3987 1.0887 1.3987 1.0888 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 6 3 3 7 3 3 3 19 19 20 3 3 3 22 22 23 4 4 11 4 4 12 1 1 2 11 11 12 7 7 10 8 8 10 10 10 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 31 5 6 9 6 9 9 7 8 8 19 20 21 20 21 21 22 23 24 23 24 24 11 25 25 12 26 26 2 3 3 12 13 13 10 27 27 10 28 28 14 15 15 16 29 29 17 30 30 18 32 32 18 33 33 17 34 34 112.1931 108.3691 111.1423 113.0791 111.4079 107.4954 105.3102 122.7458 118.4949 118.6982 111.1363 111.3634 111.6486 107.5834 107.1215 107.7749 111.5581 111.2943 111.5194 107.953 107.3546 106.9328 120.6499 120.81 118.5334 120.8529 120.0711 119.076 118.0351 109.7472 132.2135 119.1976 120.4549 120.3476 120.4232 119.6541 119.9219 120.1725 120.0064 119.8199 120.1728 120.0966 119.7306 119.9858 119.8854 120.1273 119.9856 119.8685 120.1448 120.201 119.8435 119.9556 120.2017 119.8324 119.9658 119.895 120.0556 120.0494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 5 5 6 6 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 4 4 5 5 6 6 3 3 8 8 3 3 7 7 4 4 25 25 4 4 26 26 12 12 13 13 11 11 13 13 11 11 12 12 10 10 15 15 10 10 14 14 13 13 29 29 13 13 30 30 14 14 32 32 15 15 33 33 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 3 7 8 7 8 7 8 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 2 1 2 1 2 11 25 11 25 12 26 12 26 10 27 10 27 10 28 10 28 7 27 7 27 8 28 8 28 14 15 14 15 16 29 16 29 17 30 17 30 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 34 -0.1547 179.1928 97.9989 -79.1183 -139.2649 43.6179 -21.0673 161.8155 61.5078 -178.5583 -58.0321 -61.0671 58.8668 179.393 -175.9616 -56.0277 64.4985 54.9553 175.599 -65.08 175.9217 -63.4345 55.8864 -67.8391 52.8046 172.1256 174.9965 -5.7811 55.4268 -125.3508 -63.4602 115.7621 -178.0347 2.9169 -0.9231 -179.9715 177.942 -2.0366 0.7061 -179.2725 0.5575 -179.7627 179.6272 -0.693 -0.119 179.4834 179.8598 -0.5378 0.0439 -179.635 -179.9687 0.3523 -0.2606 -179.8638 179.752 0.1489 -123.2958 56.7007 56.6914 -123.3121 179.9245 0.3732 -0.072 -179.6233 179.907 0.2857 -0.0965 -179.7178 0.168 -179.7922 179.7182 -0.2421 0.1699 -179.8287 179.7901 -0.2084 -0.0951 179.9256 179.8651 -0.1142 -0.0743 179.9051 179.9242 -0.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8641 LenP2D= 28362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.16D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00239 0.00295 0.00401 0.00819 0.01625 0.01724 0.01746 0.01909 0.02022 0.02046 0.02071 0.02076 0.02086 0.02089 0.02099 0.02104 0.02106 0.02111 0.02114 0.02115 0.02116 0.02118 0.02150 0.04252 0.04633 0.05435 0.05457 0.05663 0.05713 0.05897 0.06897 0.14588 0.14867 0.15258 0.15859 0.15986 0.15992 0.15993 0.15999 0.16000 0.16000 0.16006 0.16018 0.16023 0.16084 0.16101 0.16175 0.16236 0.17123 0.21898 0.21974 0.22004 0.22689 0.23193 0.23520 0.24722 0.25021 0.25035 0.26285 0.27381 0.28237 0.29638 0.32543 0.33277 0.33806 0.34000 0.34041 0.34091 0.34115 0.34308 0.34716 0.34832 0.34908 0.34923 0.34948 0.34956 0.35021 0.35074 0.35294 0.36178 0.41606 0.41644 0.41876 0.42237 0.44729 0.45183 0.45197 0.45456 0.45635 0.45899 0.46203 0.47766 0.48644 0.49741 0.89525 RFO step: Lambda=-9.25520089D-08. 1 2 0.00080837 0.00000078 0.00000066 0.00000023 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 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 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 2.66357 1.88091 2.35960 2.91251 2.95823 2.94424 2.91734 2.68360 2.67593 2.08687 2.08331 2.08592 2.08726 2.08193 2.08690 2.65748 2.07016 2.66727 2.06733 2.68830 2.68141 2.81806 2.07073 2.07110 2.68860 2.68861 2.66663 2.07120 2.66663 2.07097 2.67281 2.07102 2.67277 2.07096 2.07048 1.89404 1.90457 1.97679 1.92422 1.89163 1.89985 1.86504 2.09523 2.13582 2.05085 1.90167 1.93144 1.94611 1.90611 1.88220 1.89534 1.95100 1.91605 1.91956 1.89375 1.89458 1.88757 2.11810 2.09106 2.07397 2.11617 2.09998 2.06694 2.10525 1.93603 2.24172 2.04832 2.11643 2.11843 2.11598 2.08087 2.08603 2.11693 2.07916 2.08654 2.11147 2.11144 2.06028 2.11233 2.08503 2.08538 2.11199 2.08558 2.08512 2.09924 2.08945 2.09445 2.09958 2.08910 2.09445 2.08295 2.10010 2.10014 -0.00705 3.11585 1.14079 -1.94487 -3.03365 0.16387 -0.94494 2.25258 1.05338 -3.13379 -1.02211 -1.10664 0.98938 3.10106 -3.12904 -1.03303 1.07865 1.01186 3.11429 -1.09400 3.12790 -1.05285 1.02205 -1.11040 0.99203 3.06693 3.03477 -0.12736 0.94618 -2.21595 -1.09326 2.02779 -3.08449 0.06891 0.00385 -3.12593 3.08314 -0.07328 -0.00388 3.12289 -0.00021 3.11491 3.12968 -0.03838 0.00028 3.10598 -3.12677 -0.02106 -0.00340 -3.11845 -3.14129 0.02684 0.00337 -3.10219 3.14126 0.03570 -2.56291 0.57898 0.58253 -2.55876 -3.14067 0.03308 0.00063 -3.10881 -3.14060 0.03496 0.00128 -3.10634 -0.00200 -3.13270 3.10743 -0.02327 -0.00184 -3.13231 3.10579 -0.02468 0.00144 -3.14044 3.13211 -0.00978 0.00046 -3.14084 3.13090 -0.01040 -0.00009 0.00002 0.00009 0.00008 -0.00003 -0.00002 0.00005 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00007 0.00007 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00003 0.00000 -0.00004 0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -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 0.00000 0.00000 0.00001 0.00000 0.00007 -0.00005 -0.00004 -0.00013 0.00015 -0.00010 0.00010 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00101 -0.00102 -0.00101 -0.00102 -0.00081 -0.00082 0.00007 0.00006 0.00007 0.00001 -0.00001 0.00001 -0.00008 -0.00009 -0.00008 0.00021 0.00019 0.00020 0.00023 0.00020 0.00021 0.00013 0.00010 0.00012 0.00091 0.00113 0.00103 0.00125 0.00107 0.00129 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00011 -0.00011 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0.00015 -0.00011 0.00002 -0.00042 0.00028 -0.00016 0.00017 0.00001 -0.00013 -0.00016 -0.00003 0.00007 0.00010 0.00015 0.00006 0.00014 0.00015 -0.00014 -0.00013 -0.00009 0.00000 -0.00018 0.00019 -0.00002 0.00006 -0.00004 0.00007 -0.00012 0.00005 0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00002 -0.00003 0.00003 0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00003 0.00000 -0.00003 0.00002 -0.00007 0.00005 0.00001 -0.00007 0.00006 -0.00004 0.00001 0.00003 0.00022 0.00023 -0.00051 -0.00094 -0.00034 -0.00078 0.00004 -0.00040 0.00016 0.00007 0.00013 -0.00008 -0.00017 -0.00011 -0.00019 -0.00028 -0.00022 0.00067 0.00062 0.00068 0.00085 0.00080 0.00087 0.00051 0.00046 0.00053 0.00226 0.00227 0.00252 0.00253 0.00256 0.00258 -0.00036 -0.00030 0.00006 0.00013 0.00030 0.00046 -0.00012 0.00004 0.00005 0.00008 -0.00002 0.00002 0.00007 0.00015 -0.00009 -0.00001 -0.00010 -0.00014 0.00001 -0.00003 0.00004 -0.00004 -0.00007 -0.00014 -0.00003 -0.00003 0.00008 0.00008 -0.00001 -0.00009 -0.00001 -0.00009 0.00002 -0.00007 0.00003 -0.00007 -0.00001 0.00001 0.00007 0.00009 -0.00001 0.00000 0.00008 0.00010 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 2.66339 1.88096 2.35967 2.91272 2.95823 2.94408 2.91757 2.68370 2.67592 2.08686 2.08335 2.08592 2.08727 2.08195 2.08692 2.65746 2.07016 2.66730 2.06734 2.68835 2.68139 2.81801 2.07074 2.07113 2.68859 2.68861 2.66666 2.07122 2.66665 2.07101 2.67283 2.07104 2.67280 2.07097 2.07049 1.89405 1.90463 1.97695 1.92412 1.89165 1.89943 1.86532 2.09507 2.13598 2.05086 1.90154 1.93128 1.94609 1.90618 1.88230 1.89549 1.95106 1.91619 1.91971 1.89361 1.89445 1.88748 2.11810 2.09087 2.07415 2.11615 2.10004 2.06690 2.10532 1.93592 2.24177 2.04835 2.11641 2.11841 2.11595 2.08089 2.08605 2.11695 2.07919 2.08650 2.11150 2.11144 2.06024 2.11235 2.08506 2.08534 2.11202 2.08558 2.08509 2.09926 2.08938 2.09450 2.09959 2.08903 2.09451 2.08291 2.10011 2.10016 -0.00683 3.11608 1.14029 -1.94582 -3.03399 0.16309 -0.94490 2.25218 1.05354 -3.13372 -1.02198 -1.10671 0.98921 3.10095 -3.12923 -1.03331 1.07843 1.01252 3.11491 -1.09331 3.12875 -1.05204 1.02292 -1.10989 0.99250 3.06746 3.03704 -0.12508 0.94870 -2.21342 -1.09070 2.03036 -3.08485 0.06861 0.00391 -3.12580 3.08344 -0.07281 -0.00400 3.12293 -0.00016 3.11500 3.12967 -0.03836 0.00034 3.10613 -3.12686 -0.02107 -0.00350 -3.11859 -3.14129 0.02682 0.00342 -3.10222 3.14119 0.03555 -2.56294 0.57895 0.58261 -2.55868 -3.14068 0.03299 0.00062 -3.10890 -3.14057 0.03489 0.00131 -3.10641 -0.00201 -3.13269 3.10750 -0.02318 -0.00185 -3.13231 3.10587 -0.02458 0.00147 -3.14043 3.13211 -0.00979 0.00044 -3.14084 3.13087 -0.01042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000017 0.005231 0.000808 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.240639e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 9 31 9 4 5 6 9 7 8 19 20 21 22 23 24 11 25 12 26 11 12 13 27 28 14 15 16 29 17 30 18 32 18 33 34 1.4095 0.9953 1.2486 1.5412 1.5654 1.558 1.5438 1.4201 1.416 1.1043 1.1024 1.1038 1.1045 1.1017 1.1043 1.4063 1.0955 1.4115 1.094 1.4226 1.4189 1.4913 1.0958 1.096 1.4227 1.4228 1.4111 1.096 1.4111 1.0959 1.4144 1.0959 1.4144 1.0959 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 4 4 4 5 5 6 3 3 7 3 3 3 19 19 20 3 3 3 22 22 23 4 4 11 4 4 12 1 1 2 11 11 12 7 7 10 8 8 10 10 10 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 31 5 6 9 6 9 9 7 8 8 19 20 21 20 21 21 22 23 24 23 24 24 11 25 25 12 26 26 2 3 3 12 13 13 10 27 27 10 28 28 14 15 15 16 29 29 17 30 30 18 32 32 18 33 33 17 34 34 108.5207 109.1239 113.262 110.2499 108.3824 108.8535 106.8591 120.0477 122.3733 117.5052 108.9575 110.6636 111.5039 109.2119 107.8421 108.5951 111.7838 109.7816 109.9825 108.504 108.5513 108.1497 121.3584 119.8087 118.8295 121.2477 120.3202 118.4269 120.6221 110.9265 128.4412 117.3601 121.2623 121.3772 121.2366 119.2253 119.5209 121.2914 119.1273 119.5497 120.9783 120.9764 118.0454 121.0275 119.4636 119.4835 121.0082 119.4949 119.4686 120.2776 119.7165 120.003 120.2972 119.6967 120.003 119.3441 120.327 120.3289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 5 5 6 6 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 4 4 5 5 6 6 3 3 8 8 3 3 7 7 4 4 25 25 4 4 26 26 12 12 13 13 11 11 13 13 11 11 12 12 10 10 15 15 10 10 14 14 13 13 29 29 13 13 30 30 14 14 32 32 15 15 33 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 3 7 8 7 8 7 8 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 2 1 2 1 2 11 25 11 25 12 26 12 26 10 27 10 27 10 28 10 28 7 27 7 27 8 28 8 28 14 15 14 15 16 29 16 29 17 30 17 30 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 -0.4037 178.5252 65.3627 -111.433 -173.8153 9.389 -54.1409 129.0634 60.3541 -179.5529 -58.5627 -63.4056 56.6874 177.6776 -179.281 -59.188 61.8022 57.9751 178.4357 -62.6813 179.2156 -60.3238 58.5591 -63.6214 56.8392 175.7222 173.8798 -7.297 54.2123 -126.9645 -62.6394 116.1838 -176.7283 3.9484 0.2207 -179.1027 176.6507 -4.1984 -0.2223 178.9287 -0.0122 178.4713 179.3176 -2.1989 0.0158 177.9598 -179.1508 -1.2068 -0.195 -178.6741 -179.9828 1.5381 0.1933 -177.7422 179.9808 2.0454 -146.844 33.1731 33.3767 -146.6062 -179.9473 1.8951 0.0361 -178.1215 -179.943 2.0033 0.0736 -177.9801 -0.1145 -179.4903 178.0427 -1.3331 -0.1055 -179.4684 177.9487 -1.4142 0.0824 -179.9342 179.4564 -0.5602 0.0263 -179.9571 179.3873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:5,6,18,16,17,14,15,11,12,7,8,13,10,4,9,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34OO1CC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s2s3;;s7s10;s8s10;s10;s13;s13;s14;s15;s16s17;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s14;s15;s1;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.222284 0.000000 2.390343 2.514326 0.000000 3.751575 2.993355 1.525145 0.000000 2.786508 3.517456 1.536881 2.483026 0.000000 2.825477 3.427719 1.537989 2.526573 2.540266 0.000000 4.279068 2.818619 2.568992 1.400839 3.413404 3.749560 0.000000 4.897037 4.353068 2.520066 1.406415 3.187371 2.930090 2.415052 0.000000 1.382214 1.207783 1.538312 2.555751 2.479900 2.445655 2.933849 3.832688 0.000000 6.490036 5.173709 4.345127 2.821240 5.013115 5.100178 2.429165 2.425569 5.182674 0.000000 5.674483 4.092850 3.847735 2.431116 4.590096 4.876471 1.397254 2.788748 4.321112 1.401755 0.000000 6.153858 5.271012 3.814858 2.435814 4.422168 4.277594 2.794336 1.394256 4.976384 1.404115 2.420071 0.000000 7.948806 6.515360 5.824382 4.300599 6.438926 6.531195 3.784925 3.781020 6.623699 1.479370 2.501123 2.501813 0.000000 8.849515 7.601265 6.631779 5.154154 6.988439 7.346170 4.792722 4.441303 7.585325 2.499540 3.595531 3.115145 1.404017 0.000000 8.611117 6.934651 6.650572 5.147154 7.461384 7.296329 4.442551 4.786811 7.242123 2.498630 3.114315 3.595758 1.404070 2.428567 0.000000 10.206661 8.862712 8.010516 6.518850 8.381552 8.698805 6.074328 5.801684 8.920361 3.780805 4.790690 4.443262 2.425734 1.397178 2.798631 0.000000 10.001530 8.300360 8.025966 6.513276 8.778775 8.656228 5.803427 6.068819 8.631575 3.780156 4.442772 4.790679 2.425726 2.798624 1.397118 2.421304 0.000000 10.727609 9.173434 8.626753 7.103058 9.186795 9.283632 6.502560 6.498798 9.386116 4.281840 5.136315 5.136412 2.802470 2.423714 2.423709 1.398660 1.398703 0.000000 3.781898 4.483197 2.186200 2.747843 1.096451 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13229 0.85944 0.94697 0.88268 1.02914 1.18550 1.25524 0.24436 0.39447 0.50437 1.13244 0.85922 0.97288 0.83567 1.29949 1.08913 1.02799 0.42566 0.20514 0.35362 1.17429 0.81384 0.72439 0.57213 0.88122 0.85018 0.87897 0.00760 0.01712 -0.00242 1.17435 0.81385 0.75065 0.41724 0.89095 0.87813 0.83248 -0.15493 -0.10761 0.03092 1.17422 0.81424 0.72499 0.71225 0.94317 0.88073 0.89737 0.22677 0.17356 0.18527 1.17421 0.81424 0.72412 0.71884 0.93740 0.92781 0.85898 0.23623 0.23040 0.13337 1.17434 0.81393 0.74951 0.57398 0.93638 0.87610 0.82122 0.05980 0.17038 0.21772 1.17433 0.81396 0.74961 0.54022 0.93335 0.87472 0.82932 0.06348 0.20530 0.19855 1.17463 0.81375 0.80722 0.24050 0.80882 0.91046 0.72696 0.09061 0.11757 0.18044 1.17432 0.81384 0.75490 0.43110 0.91626 0.87722 0.82862 -0.11792 -0.05875 0.04233 1.17435 0.81392 0.74977 0.55907 0.93193 0.87083 0.82699 0.10274 0.20362 0.20910 1.17435 0.81393 0.74853 0.56501 0.93332 0.87034 0.82885 0.11942 0.19030 0.21082 1.17433 0.81381 0.75566 0.43016 0.91765 0.91367 0.78679 -0.12427 -0.15798 0.17169 1.17436 0.81398 0.75242 0.53992 0.92764 0.91567 0.78518 0.07188 0.20222 0.23405 1.17436 0.81398 0.75255 0.54184 0.93138 0.91240 0.78418 0.08861 0.18175 0.23378 1.17439 0.81411 0.75559 0.50963 0.92886 0.91599 0.77609 0.03103 0.09782 0.22580 1.17439 0.81411 0.75566 0.50973 0.92667 0.91857 0.77555 0.00627 0.12335 0.22490 1.17439 0.81415 0.75520 0.51952 0.94326 0.90018 0.77819 0.14785 0.00412 0.20825 0.51383 0.25667 0.51020 0.23797 0.51333 0.25545 0.51231 0.24980 0.51003 0.23416 0.51536 0.26714 0.51076 0.21435 0.52074 0.25808 0.51850 0.23119 0.51904 0.23154 0.51906 0.23062 0.51856 0.22900 0.47119 0.15055 0.51973 0.25141 0.51960 0.25100 0.51970 0.24830 -1.1441 -1.2606 0.1798 1.7119 -87.1691 -102.1155 -106.7223 0.6322 0.5295 -0.3741 11.4998 -3.4466 -8.0533 0.6322 0.5295 -0.3741 -8.4977 2.1017 11.4846 24.0120 31.2177 -8.4562 -12.1256 4.8067 9.1107 13.2954 -6369.9574 -830.8185 -431.0519 -276.9169 28.2314 0.0879 50.0400 -49.3945 37.5502 -1270.4612 -1337.4469 -199.8595 35.8253 -21.2171 -18.8591 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 0 224.1699999999999 AuxInfo=1/0/N:5,6,18,16,17,14,15,11,12,7,8,13,10,4,9,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34OO1CC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s2s3;;s7s10;s8s10;s10;s13;s13;s14;s15;s16s17;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s14;s15;s1;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310576 0.000000 2.434000 2.517793 0.000000 3.777503 2.895609 1.541232 0.000000 2.857463 3.588817 1.565430 2.531169 0.000000 2.897850 3.485734 1.558026 2.588348 2.533046 0.000000 4.340397 3.011632 2.565920 1.420100 3.135104 3.909184 0.000000 4.901167 4.015073 2.591846 1.416039 3.580433 2.932070 2.424716 0.000000 1.409499 1.248647 1.543790 2.530956 2.528985 2.491160 3.047667 3.706944 0.000000 6.541550 5.036806 4.422793 2.883001 5.107717 5.258731 2.465003 2.466996 5.185407 0.000000 5.722752 4.165559 3.868914 2.464304 4.407788 5.050726 1.406278 2.806425 4.390684 1.422589 0.000000 6.163140 4.943300 3.889479 2.463935 4.738424 4.341665 2.804564 1.411460 4.875244 1.418942 2.427458 0.000000 8.004078 6.377574 5.913848 4.374254 6.541537 6.709673 3.833560 3.837065 6.633518 1.491253 2.539580 2.537856 0.000000 9.002861 7.547407 6.755086 5.250754 7.309913 7.347631 4.952597 4.429167 7.669421 2.536166 3.771295 3.043530 1.422743 0.000000 8.614175 6.756141 6.759088 5.249668 7.401777 7.703143 4.422979 4.954102 7.226903 2.536148 3.042315 3.768089 1.422750 2.439644 0.000000 10.360988 8.809880 8.147450 6.631483 8.683797 8.751045 6.233313 5.826815 9.010172 3.834289 4.957801 4.428752 2.466811 1.411120 2.819423 0.000000 10.024797 8.141847 8.150676 6.630534 8.760849 9.051990 5.820689 6.235649 8.636344 3.834125 4.427698 4.955323 2.466580 2.819013 1.411119 2.441641 0.000000 10.828568 9.078986 8.771249 7.231848 9.339435 9.524872 6.606162 6.610654 9.446060 4.348847 5.230442 5.229879 2.857594 2.450377 2.450603 1.414388 1.414371 0.000000 3.872724 4.513216 2.189366 2.758134 1.104324 2.780111 3.465538 3.446918 3.485392 4.999853 4.527077 4.515688 6.365421 6.941915 7.370432 8.309192 8.670115 9.093116 0.000000 2.518704 3.948994 2.209964 3.498157 1.102440 2.748956 4.144638 4.512725 2.770097 6.185062 5.465174 5.753247 7.631198 8.394687 8.476790 9.774742 9.844952 10.437838 1.798928 0.000000 3.226074 3.613988 2.221668 2.782210 1.103821 3.511911 2.846362 4.003177 2.804780 5.009990 4.069993 4.952104 6.371741 7.247252 7.080351 8.565067 8.423511 9.095360 1.784637 1.791614 0.000000 3.333165 3.466315 2.219164 2.855792 3.516435 1.104529 4.180006 2.912825 2.779142 5.243033 5.187667 4.235971 6.634542 7.272113 7.590380 8.641875 8.911995 9.387004 3.792299 3.783316 4.394363 0.000000 2.516657 3.805626 2.191586 3.530407 2.763168 1.101710 4.736956 4.024522 2.690680 6.304368 5.979340 5.435745 7.770634 8.432224 8.727173 9.838305 10.092561 10.599841 3.143701 2.520092 3.773152 1.790571 0.000000 3.878375 4.454019 2.196127 2.864549 2.752456 1.104338 4.234253 2.836134 3.463745 5.228662 5.222138 4.171741 6.615457 7.058069 7.750865 8.456841 9.043629 9.363002 2.541066 3.055606 3.785875 1.793237 1.786423 0.000000 3.973124 2.715446 2.764239 2.182534 3.054975 4.282173 1.095482 3.424282 2.828475 3.446153 2.159496 3.899810 4.698158 5.886743 5.073374 7.104568 6.445644 7.351154 3.631898 3.929341 2.467092 4.659603 4.914750 4.754704 0.000000 5.016783 4.478214 2.817476 2.183130 3.842794 2.535464 3.426822 1.093983 4.005548 3.442883 3.899982 2.158502 4.695524 5.076234 5.879756 6.447719 7.098456 7.349155 3.609791 4.609752 4.511435 2.380001 3.614419 2.227297 4.345252 0.000000 6.347442 4.698517 4.728726 3.447831 5.107757 6.024616 2.164047 3.901904 5.062418 2.181906 1.095782 3.425836 2.755368 4.062154 2.774332 5.035142 4.066264 5.044303 5.284388 6.133314 4.565424 6.192962 6.894236 6.240535 2.469811 4.995598 0.000000 7.037191 5.873235 4.758448 3.446503 5.626475 4.935629 3.899990 2.167793 5.789472 2.179100 3.426621 1.095978 2.754808 2.779740 4.058612 4.071000 5.032898 5.045699 5.291320 6.600124 5.937624 4.709093 6.033858 4.623029 4.995166 2.465792 4.341614 0.000000 8.829496 7.604278 6.476955 5.058041 6.977621 6.898372 5.023270 4.066410 7.559608 2.748854 4.055578 2.775344 2.181629 1.096033 3.435649 2.171398 3.914683 3.439016 6.479423 8.032254 7.044887 6.862653 7.976519 6.466708 6.024785 4.543245 4.557266 2.299498 0.000000 8.108704 6.128519 6.485871 5.056693 7.162869 7.551284 4.059502 5.022895 6.735453 2.749356 2.773022 4.051161 2.181876 3.435716 1.095912 3.914924 2.171136 3.438933 7.291188 8.198147 6.758012 7.435523 8.517934 7.748525 4.536166 6.014421 2.290185 4.550982 4.346513 0.000000 0.995336 2.365317 3.297861 4.491036 3.775320 3.773631 4.885774 5.635682 1.966889 7.114412 6.222368 6.831294 8.537049 9.617874 9.019914 10.942719 10.420672 11.312694 4.825167 3.430714 3.981767 4.028760 3.375405 4.804033 4.401427 5.797457 6.751321 7.718508 9.526351 8.417002 0.000000 11.154573 9.709464 8.867103 7.387722 9.359016 9.353262 7.111785 6.468603 9.831005 4.708665 5.897290 5.096060 3.455001 2.173837 3.915319 1.095938 3.436965 2.179861 8.883895 10.435799 9.303482 9.248778 10.440159 8.953068 8.019012 6.966071 6.038176 4.568807 2.493924 5.010855 11.783945 0.000000 10.593313 8.607129 8.872525 7.386176 9.489103 9.848254 6.461365 7.113016 9.213676 4.708392 5.093837 5.894024 3.454670 3.914870 2.173594 3.436931 1.095903 2.179817 9.481735 10.555590 9.075226 9.690576 10.862228 9.920522 6.961073 8.010623 4.561726 6.034423 5.010579 2.493281 10.908265 4.346122 0.000000 11.915708 10.137491 9.866854 8.327499 10.420772 10.610300 7.685733 7.690449 10.530869 5.444498 6.301196 6.300870 3.953245 3.444119 3.444289 2.183098 2.183103 1.095651 10.157902 11.520578 10.159145 10.457348 11.688287 10.432174 8.403977 8.402197 6.051518 6.053329 4.343759 4.343552 12.386805 2.515657 2.515657 0.000000 1.3160412 0.1704152 0.1598044 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8610 LenP2D= 28179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.19D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.385010760118 -768.453115236313 -0.068104476196 -768.645818818848 -0.192703582535 -767.725966873252 0.919851945597 -768.632605363948 -0.906638490696 -768.739460489905 -0.106855125957 -768.739835719037 -0.000375229131 -768.740078619889 -0.000242900852 -768.740100293459 -0.000021673570 -768.740102655162 -0.000002361703 -768.740046652862 0.000056002300 -768.740046764454 -0.000000111592 -768.740046851008 -0.000000086554 -768.740046970434 -0.000000119426 -768.740046980990 -0.000000010555 -768.740046981413 -0.000000000423 -768.740046981473 -0.000000000060 -768.740046981460 0.000000000012 -768.740046981 18 7.657191188856e+02 -4.210709152641e+03 1.466222976228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.50141759e-01 -4.95954230e-01 7.07317229e-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 8 8 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 1 -0.026576024 -0.014889200 0.000991192 0.030037370 0.061775139 -0.010772529 0.000837248 0.008837979 -0.002220214 -0.008409906 0.001161083 0.003051216 -0.008692942 -0.009943432 -0.006077786 -0.007845697 -0.004719137 0.009201811 -0.002184650 0.010721496 -0.010798081 -0.002795241 -0.005150297 0.002942231 -0.017402723 -0.042692102 0.008049271 0.010430368 0.000829736 0.000277165 0.000725261 0.004731388 -0.001105443 0.001723408 -0.006425517 0.001001502 -0.010185564 -0.000668646 0.000186078 -0.000464534 -0.006261388 0.000537780 -0.001488314 0.006359588 -0.000375980 0.005613541 -0.008492665 -0.002735527 0.004465086 0.009243400 0.002661868 0.010693562 0.000764538 -0.000036445 0.004133020 -0.003281310 0.003131296 -0.002742107 0.000202829 0.000635926 0.002439131 0.002089313 -0.004301648 0.002151492 0.003858275 0.002488775 -0.001987080 -0.000239930 -0.001554586 0.001882369 -0.003971752 0.000432451 0.001225650 -0.002423898 0.002038643 -0.000627234 -0.002262858 0.002121408 0.002479471 0.002197645 -0.002215857 0.002963664 -0.002401027 0.002355943 -0.002822665 -0.003619711 -0.001672707 -0.003086162 0.002923531 0.001594038 0.004930297 0.001123451 0.000259921 0.002896223 -0.003778459 -0.001684207 0.002321732 0.004045757 0.001622281 0.005361952 0.000356180 -0.000029785 0.061775139 0.009809311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -768.753645500231 -768.753788392467 -0.000142892236 -768.753788200402 0.000000192065 -768.753788949849 -0.000000749448 -768.753874813014 -0.000085863165 -768.753873031477 0.000001781537 -768.753875299041 -0.000002267564 -768.753875286307 0.000000012734 -768.753875323379 -0.000000037072 -768.753875324855 -0.000000001476 -768.753875324943 -0.000000000088 -768.753875324968 -0.000000000025 -768.753875325 12 7.648148361099e+02 -4.182454309836e+03 1.452599855330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812176 -18.769763 -10.038493 -9.945640 -9.916149 -9.916041 -9.914486 -9.905930 -9.905675 -9.905149 -9.904266 -9.904012 -9.903587 -9.903255 -9.902631 -9.902294 -9.897254 -9.895116 -1.019218 -0.938080 -0.790379 -0.774350 -0.747599 -0.696945 -0.677682 -0.670471 -0.648254 -0.628815 -0.600283 -0.570569 -0.556786 -0.532620 -0.528568 -0.507270 -0.474338 -0.446815 -0.433535 -0.422634 -0.418450 -0.407841 -0.404273 -0.391591 -0.385949 -0.384669 -0.375958 -0.368860 -0.363109 -0.354353 -0.345623 -0.339412 -0.334972 -0.325343 -0.318053 -0.311208 -0.306300 -0.301942 -0.292805 -0.287151 -0.277491 -0.244398 -0.233779 -0.225381 -0.222547 -0.198676 -0.060542 -0.056146 -0.039211 -0.032627 -0.008298 0.034461 0.081069 0.084439 0.094021 0.101646 0.106914 0.112582 0.117415 0.125763 0.132417 0.135685 0.141979 0.145066 0.145467 0.151354 0.158791 0.171171 0.179024 0.182491 0.187941 0.197430 0.205172 0.209405 0.215334 0.218233 0.224960 0.230213 0.236579 0.242483 0.255308 0.264106 0.267918 0.280060 0.289464 0.298851 0.298931 0.309616 0.317225 0.326195 0.332406 0.338574 0.343392 0.349068 0.352285 0.362730 0.368026 0.372208 0.373236 0.381682 0.384145 0.390417 0.394005 0.396778 0.402051 0.408189 0.429329 0.433461 0.436123 0.441042 0.450078 0.455649 0.459279 0.468784 0.471820 0.490458 0.496281 0.500968 0.509182 0.515124 0.537360 0.547599 0.567491 0.584242 0.604179 0.616034 0.621178 0.628930 0.639747 0.643737 0.645826 0.662920 0.674821 0.684702 0.703932 0.740583 0.764591 0.772590 0.800388 0.811410 0.831693 0.856381 0.881745 0.902783 0.922809 0.926121 0.937233 0.953345 0.961196 0.962435 0.984017 1.004296 1.021039 1.035781 1.058480 1.070595 1.082926 1.092496 1.127607 1.134313 1.156904 1.165579 1.180791 1.186355 1.215906 1.222300 1.235695 1.262373 1.317517 1.322350 1.367720 1.437042 1.485283 1.512034 1.595981 1.724845 22.291153 22.421585 22.461214 22.550181 22.556530 22.582870 22.593324 22.619297 22.625894 22.647150 22.680734 22.705182 22.724787 22.746595 22.775277 22.805837 41.457047 41.542986 29.116060 29.116693 15.956829 15.958389 15.954938 15.954397 15.954006 15.955694 15.955535 15.956329 15.954027 15.954601 15.954596 15.953960 15.953900 15.953929 15.955946 15.956368 2.504663 2.860638 1.470816 1.473490 1.470122 1.576750 1.569255 1.615850 1.663992 1.350534 1.675404 1.570443 1.408382 1.577879 1.528330 1.458928 1.030111 1.295584 1.344073 1.945382 1.338112 1.541257 1.447013 1.302427 1.399814 1.334571 1.178700 1.210267 1.637054 1.281780 1.312378 1.210629 1.141259 1.565376 1.220338 1.236737 1.304848 1.377238 1.517244 1.458655 2.357208 1.167980 2.196899 1.155112 1.341095 1.266604 1.454656 2.275349 1.349476 1.411749 1.530321 1.548397 1.391846 1.362264 1.185441 1.242133 1.190557 1.643242 1.332745 1.409500 1.164034 1.313745 1.273484 1.593421 1.337654 1.242583 1.423379 1.260953 1.189148 1.299292 1.234929 1.460872 1.233599 1.259391 1.192269 1.034124 1.271201 1.627649 1.310154 1.328686 1.666502 1.263589 1.350051 1.370841 1.833212 1.640051 1.277138 1.752327 1.723356 1.621268 1.463576 1.683296 1.612939 1.416323 1.747895 1.480775 1.699151 1.460287 1.650993 1.722959 1.654633 1.745536 1.724002 1.961117 1.949262 1.989411 1.891093 2.149508 1.991933 1.938326 1.635655 2.100478 1.815289 1.962347 2.332108 2.731187 1.891574 1.997479 2.304032 1.950070 1.892795 1.881634 1.898209 2.120259 2.461061 2.109065 3.163727 2.597319 2.485889 3.157527 2.552093 2.111164 2.060945 2.551893 2.396642 2.340996 2.322157 2.575109 2.519479 2.661678 2.330868 2.774888 2.795332 2.815565 2.851331 2.967884 2.984843 2.786826 3.033106 3.009315 2.938074 2.903214 2.939104 3.043198 3.113014 3.081536 2.700516 2.886407 2.608123 2.612902 2.646509 2.614391 2.684268 2.606319 2.806546 2.828966 2.642927 2.743476 2.677786 2.991398 3.055103 3.034950 2.894599 2.992032 4.790249 5.218777 57.409631 57.402569 57.401354 57.412371 57.406545 57.408243 57.401555 57.397308 57.399728 57.403267 57.396804 57.386592 57.402858 57.400330 57.383143 57.379707 105.854236 105.840938 7.648148361099D+02 PT3576.200S 2018-04-14T02:15:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O 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 H -0.434460 -0.201236 0.082680 0.473958 -0.732582 -0.755598 -0.393356 -0.382848 0.129025 0.338071 -0.442341 -0.454873 0.318492 -0.417320 -0.414827 -0.229311 -0.229210 -0.245105 0.229503 0.251827 0.231222 0.237896 0.255815 0.217495 0.274890 0.221178 0.250312 0.249418 0.250328 0.252448 0.378253 0.228862 0.229398 0.231998 0.00000 -9.91604 -9.91449 -9.90593 -9.90567 -9.90515 -9.90427 -9.90401 -9.90359 -9.90326 -9.90263 -9.90229 -9.89725 -9.89512 -1.01922 -0.93808 -0.79038 -0.77435 -0.74760 -0.69694 -0.67768 -0.67047 -0.64825 -0.62882 -0.60028 -0.57057 -0.55679 -0.53262 -0.52857 -0.50727 -0.47434 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6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13237 0.85937 0.95243 0.89494 1.03550 1.14412 1.26404 0.27116 0.35985 0.51507 1.13254 0.85914 0.97824 0.85261 1.26319 1.10082 1.01109 0.41149 0.24011 0.35872 1.17436 0.81385 0.72301 0.58619 0.87011 0.83798 0.87465 0.02351 0.04194 0.00327 1.17440 0.81391 0.75128 0.43226 0.88371 0.84714 0.84838 -0.15478 -0.02453 -0.05617 1.17427 0.81427 0.72542 0.71557 0.93597 0.91004 0.85352 0.21734 0.21379 0.14029 1.17424 0.81424 0.72313 0.73022 0.93017 0.89375 0.88458 0.24614 0.19002 0.17077 1.17437 0.81396 0.75126 0.55575 0.92899 0.84051 0.84688 0.08567 0.16823 0.20159 1.17437 0.81396 0.74799 0.58137 0.92277 0.84323 0.85307 0.04780 0.22845 0.21189 1.17473 0.81380 0.80807 0.26525 0.78663 0.91461 0.70410 0.08485 0.10699 0.19885 1.17436 0.81386 0.75437 0.45667 0.90667 0.84354 0.85016 -0.11714 0.02409 -0.06586 1.17437 0.81395 0.74799 0.58182 0.92453 0.83770 0.85414 0.09686 0.21679 0.18736 1.17437 0.81396 0.74772 0.57570 0.92530 0.83509 0.85544 0.12020 0.19839 0.17457 1.17437 0.81386 0.75504 0.44918 0.90723 0.91327 0.77610 -0.12106 -0.22442 0.21994 1.17438 0.81401 0.75114 0.55857 0.92141 0.92310 0.76738 0.06414 0.17758 0.24672 1.17438 0.81401 0.75119 0.56025 0.92602 0.91964 0.76615 0.08275 0.15646 0.24508 1.17442 0.81412 0.75454 0.52711 0.92191 0.92080 0.76113 0.03756 0.08496 0.24056 1.17442 0.81412 0.75459 0.52780 0.91846 0.92456 0.76076 0.00907 0.11185 0.24164 1.17442 0.81416 0.75538 0.53113 0.93744 0.90107 0.76326 0.14670 -0.01509 0.23418 0.50945 0.26511 0.50906 0.24843 0.51202 0.26149 0.51025 0.25861 0.50932 0.23603 0.51054 0.26899 0.51674 0.25142 0.51895 0.23952 0.51682 0.24697 0.51688 0.24674 0.51696 0.24538 0.51667 0.24297 0.47304 0.14923 0.51628 0.25926 0.51621 0.25865 0.51596 0.25516 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 O O 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 H -0.428860 -0.207948 0.051130 0.484400 -0.700486 -0.757264 -0.367193 -0.424892 0.142119 0.359270 -0.435505 -0.420734 0.336485 -0.398446 -0.395926 -0.237109 -0.237265 -0.242658 0.225444 0.242504 0.226491 0.231147 0.254658 0.220468 0.231831 0.241535 0.236210 0.236382 0.237659 0.240359 0.377728 0.224452 0.225132 0.228881 0.00000 -4.21666190e-01 -5.27288549e-01 -1.55549826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0718 -1.3402 -0.3954 1.7610 -87.0443 -101.9750 -106.9517 0.3674 0.5980 -7.2446 11.6127 -3.3180 -8.2947 0.3674 0.5980 -7.2446 5.9565 3.7023 -8.3457 17.6312 33.1408 0.9647 -13.6558 2.9297 -5.5969 -3.9891 -6611.4755 -837.6172 -440.8658 -297.6325 -13.3256 -25.4002 55.2262 19.8137 72.3271 -1235.6298 -1405.3358 -209.7697 -21.8194 14.7432 -17.0169 0 -768.7538753 7.355E-9 3.015E-5 8.6337642,-2.4668419,-6.1669223,0.2731285,0.4445734,-5.3861772 C01 [X(C16H16O2)] -0.4216662 -0.5272885 -0.1555498 @ 0.000100177 -0.000032885 0.000018128 0.000051248 0.000068499 0.000024092 -0.000050672 -0.000104088 -0.000002684 0.000055733 -0.000048879 0.000041104 0.000004426 0.000009858 -0.000023336 0.000017786 0.000057479 -0.000059828 0.000051112 0.000047361 -0.000038570 -0.000009684 0.000022255 -0.000000145 -0.000156872 -0.000005053 -0.000070124 0.000011916 -0.000024897 0.000016485 -0.000016406 0.000008791 -0.000006845 0.000009224 0.000019603 -0.000003496 -0.000026785 -0.000007412 0.000004438 -0.000010411 0.000010769 -0.000006701 0.000001989 -0.000009801 0.000011277 0.000011339 0.000008035 0.000004970 0.000010036 0.000002645 -0.000001303 0.000013015 -0.000000130 0.000001929 0.000004803 0.000004709 0.000016337 -0.000008659 0.000000122 0.000014650 0.000006504 0.000005593 0.000006131 -0.000009621 -0.000005318 0.000004200 -0.000014507 -0.000016549 0.000010898 -0.000014073 -0.000011507 0.000018706 -0.000030966 -0.000014243 0.000003849 0.000009449 -0.000006766 -0.000000317 0.000003966 0.000003047 -0.000000581 0.000009727 -0.000004509 0.000002331 0.000001018 -0.000006747 0.000009529 -0.000005249 0.000009181 -0.000006270 -0.000009151 0.000022050 0.000000756 -0.000004883 -0.000008819 0.000005604 -0.000007702 0.000007849 0.000001270 0.000002172 -0.000000242 0.000003513 224.1699999999999 AuxInfo=1/0/N:5,6,18,16,17,14,15,11,12,7,8,13,10,4,9,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34OO1CC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s2s3;;s7s10;s8s10;s10;s13;s13;s14;s15;s16s17;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s14;s15;s1;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000288877 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:5,6,18,16,17,14,15,11,12,7,8,13,10,4,9,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34OO1CC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s2s3;;s7s10;s8s10;s10;s13;s13;s14;s15;s16s17;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s14;s15;s1;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24757.inp" -scrdir="/scratch/" chk=000288877-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 000288877 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 16 16 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 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000265 0.000055 0.032997 0.006391 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.057647e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1196.2857368174 212 496 212 64 64 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 34 34 34 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 0 224.1699999999999 AuxInfo=1/0/N:5,6,18,16,17,14,15,11,12,7,8,13,10,4,9,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34OO1CC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s2s3;;s7s10;s8s10;s10;s13;s13;s14;s15;s16s17;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s14;s15;s1;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310575 0.000000 2.434000 2.517793 0.000000 3.777504 2.895609 1.541232 0.000000 2.857462 3.588817 1.565430 2.531169 0.000000 2.897849 3.485734 1.558025 2.588348 2.533045 0.000000 4.340397 3.011633 2.565919 1.420100 3.135104 3.909184 0.000000 4.901166 4.015073 2.591846 1.416039 3.580434 2.932070 2.424717 0.000000 1.409498 1.248646 1.543790 2.530957 2.528985 2.491160 3.047667 3.706945 0.000000 6.541550 5.036806 4.422792 2.883001 5.107717 5.258731 2.465003 2.466997 5.185407 0.000000 5.722752 4.165559 3.868914 2.464304 4.407788 5.050726 1.406277 2.806426 4.390684 1.422588 0.000000 6.163140 4.943301 3.889479 2.463935 4.738425 4.341666 2.804565 1.411461 4.875245 1.418943 2.427458 0.000000 8.004078 6.377575 5.913848 4.374254 6.541538 6.709673 3.833560 3.837066 6.633519 1.491254 2.539581 2.537856 0.000000 9.002861 7.547407 6.755085 5.250753 7.309913 7.347631 4.952596 4.429167 7.669421 2.536166 3.771294 3.043530 1.422742 0.000000 8.614175 6.756142 6.759088 5.249668 7.401777 7.703143 4.422979 4.954103 7.226903 2.536148 3.042315 3.768089 1.422750 2.439644 0.000000 10.360988 8.809881 8.147449 6.631483 8.683797 8.751046 6.233313 5.826815 9.010173 3.834289 4.957802 4.428752 2.466810 1.411121 2.819423 0.000000 10.024797 8.141848 8.150675 6.630534 8.760849 9.051991 5.820689 6.235650 8.636344 3.834125 4.427698 4.955322 2.466580 2.819013 1.411119 2.441641 0.000000 10.828568 9.078987 8.771249 7.231848 9.339436 9.524873 6.606163 6.610654 9.446061 4.348848 5.230443 5.229879 2.857594 2.450378 2.450603 1.414388 1.414371 0.000000 3.872724 4.513216 2.189366 2.758134 1.104325 2.780111 3.465539 3.446918 3.485393 4.999853 4.527077 4.515688 6.365421 6.941914 7.370432 8.309192 8.670114 9.093116 0.000000 2.518704 3.948993 2.209964 3.498156 1.102439 2.748955 4.144638 4.512724 2.770097 6.185062 5.465174 5.753247 7.631198 8.394687 8.476790 9.774742 9.844952 10.437838 1.798928 0.000000 3.226074 3.613988 2.221668 2.782210 1.103821 3.511911 2.846362 4.003178 2.804780 5.009990 4.069993 4.952105 6.371742 7.247252 7.080351 8.565067 8.423511 9.095361 1.784638 1.791614 0.000000 3.333164 3.466314 2.219164 2.855793 3.516435 1.104529 4.180006 2.912825 2.779142 5.243034 5.187667 4.235971 6.634543 7.272113 7.590380 8.641875 8.911995 9.387004 3.792299 3.783315 4.394363 0.000000 2.516657 3.805626 2.191587 3.530408 2.763169 1.101709 4.736956 4.024522 2.690680 6.304368 5.979340 5.435745 7.770634 8.432224 8.727172 9.838305 10.092561 10.599841 3.143701 2.520092 3.773152 1.790571 0.000000 3.878374 4.454018 2.196126 2.864548 2.752456 1.104338 4.234253 2.836133 3.463745 5.228662 5.222138 4.171742 6.615457 7.058069 7.750864 8.456841 9.043629 9.363003 2.541065 3.055605 3.785875 1.793237 1.786422 0.000000 3.973124 2.715447 2.764240 2.182535 3.054975 4.282173 1.095483 3.424283 2.828475 3.446153 2.159496 3.899811 4.698159 5.886743 5.073374 7.104568 6.445644 7.351154 3.631899 3.929341 2.467092 4.659604 4.914750 4.754704 0.000000 5.016783 4.478214 2.817476 2.183130 3.842795 2.535464 3.426822 1.093983 4.005549 3.442883 3.899982 2.158501 4.695524 5.076234 5.879756 6.447719 7.098456 7.349155 3.609791 4.609752 4.511435 2.380002 3.614419 2.227297 4.345253 0.000000 6.347442 4.698517 4.728726 3.447831 5.107757 6.024616 2.164047 3.901905 5.062418 2.181905 1.095782 3.425837 2.755368 4.062154 2.774332 5.035142 4.066264 5.044304 5.284388 6.133314 4.565424 6.192961 6.894235 6.240535 2.469810 4.995597 0.000000 7.037190 5.873235 4.758447 3.446502 5.626475 4.935629 3.899990 2.167793 5.789472 2.179100 3.426621 1.095976 2.754808 2.779740 4.058612 4.071000 5.032898 5.045699 5.291319 6.600123 5.937624 4.709093 6.033858 4.623028 4.995166 2.465792 4.341614 0.000000 8.829496 7.604278 6.476954 5.058040 6.977621 6.898372 5.023270 4.066410 7.559609 2.748855 4.055579 2.775344 2.181629 1.096033 3.435650 2.171399 3.914683 3.439016 6.479422 8.032253 7.044887 6.862653 7.976519 6.466707 6.024786 4.543244 4.557266 2.299498 0.000000 8.108704 6.128519 6.485871 5.056693 7.162870 7.551285 4.059503 5.022895 6.735453 2.749356 2.773022 4.051161 2.181877 3.435716 1.095912 3.914924 2.171136 3.438934 7.291188 8.198147 6.758013 7.435523 8.517934 7.748525 4.536166 6.014421 2.290186 4.550982 4.346513 0.000000 0.995337 2.365316 3.297862 4.491036 3.775320 3.773630 4.885774 5.635681 1.966888 7.114412 6.222367 6.831295 8.537050 9.617874 9.019914 10.942719 10.420672 11.312695 4.825167 3.430714 3.981767 4.028759 3.375406 4.804033 4.401427 5.797457 6.751321 7.718507 9.526352 8.417002 0.000000 11.154573 9.709464 8.867102 7.387721 9.359016 9.353262 7.111785 6.468604 9.831005 4.708665 5.897290 5.096059 3.455000 2.173837 3.915319 1.095937 3.436964 2.179860 8.883894 10.435798 9.303482 9.248778 10.440159 8.953068 8.019012 6.966071 6.038176 4.568807 2.493924 5.010855 11.783945 0.000000 10.593313 8.607129 8.872525 7.386175 9.489103 9.848254 6.461365 7.113017 9.213676 4.708392 5.093837 5.894024 3.454670 3.914870 2.173594 3.436930 1.095903 2.179817 9.481735 10.555590 9.075226 9.690576 10.862228 9.920522 6.961073 8.010622 4.561727 6.034423 5.010579 2.493281 10.908266 4.346122 0.000000 11.915707 10.137490 9.866853 8.327498 10.420772 10.610300 7.685733 7.690449 10.530869 5.444498 6.301195 6.300869 3.953244 3.444119 3.444289 2.183097 2.183102 1.095650 10.157901 11.520577 10.159145 10.457348 11.688287 10.432174 8.403977 8.402196 6.051518 6.053329 4.343759 4.343551 12.386805 2.515657 2.515656 0.000000 C16H16O2 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 0 224.1699999999999 AuxInfo=1/0/N:5,6,18,16,17,14,15,11,12,7,8,13,10,4,9,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34OO1CC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s2s3;;s7s10;s8s10;s10;s13;s13;s14;s15;s16s17;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s14;s15;s1;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3160412 0.1704152 0.1598044 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= 9870 NPrTT= 50512 LenC2= 8610 LenP2D= 28179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.19D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.408916828050 -768.431208536298 -0.022291708248 -768.617059653865 -0.185851117567 -767.931680235087 0.685379418778 -768.690475723200 -0.758795488113 -768.752562163809 -0.062086440609 -768.753679001128 -0.001116837319 -768.753794817420 -0.000115816292 -768.753817879917 -0.000023062497 -768.753821972048 -0.000004092131 -768.753892317481 -0.000070345434 -768.753892513933 -0.000000196452 -768.753892532432 -0.000000018499 -768.753892722021 -0.000000189589 -768.753892746158 -0.000000024137 -768.753892747047 -0.000000000889 -768.753892747077 -0.000000000030 -768.753892747123 -0.000000000046 -768.753892747 18 7.648147744713e+02 -4.182454219530e+03 1.452599815494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736112. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 5.58D+02 1.74D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.12D+02 2.54D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 3.66D-01 6.32D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 1.69D-04 1.48D-03. 71 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 5.29D-08 3.04D-05. 9 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 4.55D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 1.25D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 490 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.509 -6.543 163.985 -5.605 -6.196 100.693 474.916 -17.315 348.441 -16.914 -20.907 168.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2269.100S 2018-04-14T02:25:07.000+02:00 -18.81218 -18.76977 -10.03850 -9.94564 -9.91615 -9.91604 -9.91449 -9.90593 -9.90567 -9.90515 -9.90427 -9.90401 -9.90358 -9.90326 -9.90263 -9.90230 -9.89726 -9.89511 -1.01922 -0.93808 -0.79038 -0.77435 -0.74760 -0.69694 -0.67768 -0.67047 -0.64825 -0.62881 -0.60028 -0.57057 -0.55679 -0.53262 -0.52857 -0.50727 -0.47434 -0.44682 -0.43354 -0.42264 -0.41845 -0.40784 -0.40427 -0.39159 -0.38595 -0.38467 -0.37596 -0.36886 -0.36311 -0.35435 -0.34562 -0.33941 -0.33497 -0.32534 -0.31805 -0.31121 -0.30630 -0.30194 -0.29281 -0.28715 -0.27749 -0.24440 -0.23378 -0.22538 -0.22255 -0.19868 -0.06054 -0.05615 -0.03921 -0.03262 -0.00830 0.03446 0.08107 0.08444 0.09402 0.10164 0.10691 0.11258 0.11741 0.12576 0.13242 0.13569 0.14198 0.14507 0.14547 0.15135 0.15879 0.17117 0.17902 0.18249 0.18795 0.19743 0.20517 0.20941 0.21533 0.21824 0.22496 0.23021 0.23656 0.24248 0.25530 0.26411 0.26793 0.28008 0.28947 0.29885 0.29894 0.30963 0.31723 0.32620 0.33241 0.33857 0.34340 0.34908 0.35228 0.36273 0.36802 0.37223 0.37323 0.38170 0.38415 0.39043 0.39402 0.39678 0.40206 0.40819 0.42933 0.43346 0.43613 0.44104 0.45009 0.45563 0.45929 0.46878 0.47180 0.49045 0.49628 0.50096 0.50917 0.51514 0.53736 0.54760 0.56746 0.58423 0.60418 0.61602 0.62117 0.62894 0.63972 0.64375 0.64583 0.66289 0.67480 0.68470 0.70394 0.74059 0.76460 0.77259 0.80039 0.81140 0.83169 0.85638 0.88174 0.90276 0.92281 0.92611 0.93724 0.95336 0.96120 0.96243 0.98403 1.00431 1.02104 1.03575 1.05848 1.07057 1.08293 1.09249 1.12761 1.13431 1.15690 1.16557 1.18079 1.18635 1.21593 1.22231 1.23569 1.26238 1.31752 1.32234 1.36770 1.43706 1.48528 1.51205 1.59597 1.72484 22.29115 22.42158 22.46121 22.55018 22.55653 22.58287 22.59333 22.61929 22.62590 22.64715 22.68074 22.70518 22.72479 22.74659 22.77528 22.80583 41.45704 41.54298 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 O O 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 H -0.428877 -0.207928 0.050893 0.484439 -0.700297 -0.757193 -0.367356 -0.424672 0.142133 0.359315 -0.435477 -0.420809 0.336550 -0.398426 -0.396001 -0.237145 -0.237219 -0.242677 0.225427 0.242481 0.226447 0.231149 0.254652 0.220472 0.231824 0.241497 0.236209 0.236373 0.237639 0.240376 0.377737 0.224462 0.225120 0.228884 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 O O C C C C C C C C C C C C C C C C -0.051140 -0.207928 0.050893 0.484439 -0.005942 -0.050919 -0.135532 -0.183175 0.142133 0.359315 -0.199268 -0.184436 0.336550 -0.160788 -0.155626 -0.012684 -0.012100 -0.013793 0.00000 -4.22010325e-01 4.51660854e-01 3.12757049e-01 2.86509233e+02 -6.54312828e+00 1.63984651e+02 -5.60509321e+00 -6.19634618e+00 1.00693105e+02 -5.4938 -0.4789 -0.0005 -0.0002 0.0004 10.1071 31.4982 36.9117 42.6728 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 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 31.4771 36.8819 42.6648 75.0082 84.9952 126.3599 164.3327 212.9831 218.0250 250.1443 259.5170 285.5826 305.3085 340.3448 348.8707 399.6623 404.7355 406.9389 415.2321 424.5637 508.2309 541.5234 584.5679 587.3435 590.6738 614.8522 639.4450 659.6515 702.4748 726.4158 739.0630 744.5840 772.5469 807.1572 842.2527 843.6191 850.9076 917.9777 923.0884 944.8516 958.1482 969.6764 973.9700 988.6197 993.6724 996.6679 1012.4530 1016.1190 1020.3149 1041.4037 1084.6581 1112.8883 1117.5263 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