Gaussian 09 GINC-KIMIK2029 CBGUSER 000252309 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.2230999999998 0 1 AuxInfo=1/0/N:20,19,18,15,14,11,16,10,7,9,17,13,8,12,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:32SOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s2;s6;s1;s8;s7;s7;s2s5s9;s3s10;s8;s9;s11;s4s13s16;s14;s15s18;s3;s6;s10;s11;s14;s15;s16;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18119.inp" -scrdir="/scratch/" chk=000252309.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 000252309 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 32 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 13 14 14 15 15 16 16 18 18 19 20 20 20 6 8 6 12 13 20 17 29 12 7 21 10 11 9 14 12 15 13 22 16 23 17 18 24 19 25 17 26 19 27 28 30 31 32 1.8383 1.7557 1.4318 1.3955 1.374 1.4512 1.3803 0.9911 1.2056 1.4958 1.1122 1.404 1.3997 1.4001 1.3942 1.4811 1.4054 1.4007 1.0907 1.3981 1.0939 1.4202 1.3994 1.0909 1.3966 1.0941 1.397 1.0878 1.4002 1.0912 1.0898 1.0949 1.0949 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 17 1 1 1 2 2 7 6 6 10 1 1 9 8 8 12 7 7 13 7 7 16 2 2 5 3 3 10 8 8 18 9 9 19 11 11 17 4 4 13 14 14 19 15 15 18 3 3 3 30 30 31 1 2 3 4 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 19 19 19 20 20 20 20 20 20 8 12 20 29 2 7 21 7 21 21 10 11 11 9 14 14 12 15 15 13 22 22 16 23 23 5 9 9 10 17 17 18 24 24 19 25 25 17 26 26 13 16 16 19 27 27 18 28 28 30 31 32 31 32 32 98.5132 121.842 117.8399 111.0291 108.9785 105.9714 111.4158 107.8486 108.0117 114.4614 118.6677 120.7074 120.6249 119.041 119.4351 121.5158 122.6642 119.0135 118.2296 119.7395 121.6753 118.5846 120.0683 119.6705 120.2573 113.3905 119.78 126.8202 113.0619 127.6338 119.3043 118.8955 120.8472 120.2564 119.9655 119.4169 120.614 119.7348 119.8732 120.392 117.4989 121.9738 120.5273 120.421 119.7033 119.8752 120.1776 119.8525 119.9682 110.0825 110.0899 101.695 110.9895 111.8185 111.8025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 12 12 12 6 6 20 20 13 13 13 29 29 1 1 2 2 21 21 6 6 11 11 6 6 10 10 1 1 14 14 1 1 9 9 8 8 15 15 8 8 12 12 7 7 22 22 7 7 23 23 3 3 10 10 8 8 24 24 9 9 25 25 11 11 26 26 14 14 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 6 6 6 8 8 6 6 6 12 12 13 13 20 20 20 17 17 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 2 7 21 9 14 1 7 21 5 9 10 17 30 31 32 13 16 10 11 10 11 10 11 13 22 13 22 16 23 16 23 12 15 12 15 18 24 18 24 2 5 2 5 19 25 19 25 3 17 3 17 17 26 17 26 4 16 4 16 19 27 19 27 18 28 18 28 4 13 4 13 15 28 15 28 56.3076 172.1288 -62.7784 -32.208 148.8064 -49.5633 -164.1725 71.6241 -172.8182 8.2175 179.7353 -0.1833 61.3733 -61.2976 -179.9545 179.5976 -0.345 86.1017 -93.8231 -157.3127 22.7625 -37.0901 142.9851 -179.6402 0.0728 0.2847 179.9977 179.9043 -0.8146 -0.019 179.2621 -3.6094 179.9544 175.3543 -1.082 179.7015 -0.6342 0.7418 -179.5939 23.0695 -155.743 -160.4677 20.7198 0.4429 179.7483 -176.1521 3.1532 179.7711 -0.3028 0.0492 179.9753 -0.2241 179.7554 -179.5011 0.4785 0.0321 179.9755 -179.882 0.0614 0.2374 179.9826 -179.4289 0.3163 0.5122 -179.9671 -178.7847 0.736 -179.8563 0.2029 0.1643 -179.7765 -0.8606 179.6193 179.3947 -0.1255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9293 LenP2D= 29640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.79D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00304 0.00529 0.00670 0.01340 0.01604 0.01617 0.01811 0.01875 0.01971 0.02014 0.02039 0.02062 0.02074 0.02088 0.02110 0.02112 0.02115 0.02119 0.02133 0.02138 0.02172 0.02301 0.02552 0.05091 0.06209 0.06934 0.09770 0.10056 0.10791 0.15063 0.15421 0.15875 0.15965 0.15990 0.15997 0.16002 0.16002 0.16016 0.16101 0.16290 0.16538 0.18796 0.20234 0.20694 0.22004 0.22493 0.22871 0.23511 0.24006 0.24235 0.24447 0.24692 0.24819 0.25222 0.26428 0.26791 0.32245 0.32578 0.33069 0.34140 0.34198 0.34249 0.34344 0.34367 0.34618 0.34685 0.34715 0.34831 0.34887 0.35377 0.37070 0.38635 0.40054 0.41411 0.41555 0.42306 0.43695 0.44889 0.45329 0.45633 0.45726 0.46124 0.46407 0.47461 0.49195 0.49361 0.51787 0.62177 1.01281 RFO step: Lambda=-3.90630128D-08. 1 2 0.00109121 0.00000044 0.00000025 0.00000002 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 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 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 3.63861 3.45475 2.76931 2.68552 2.64874 2.79532 2.66053 1.86980 2.35705 2.83840 2.08739 2.67266 2.67361 2.69595 2.67450 2.82725 2.68858 2.66733 2.07016 2.66105 2.06482 2.69580 2.66503 2.06910 2.65656 2.06885 2.67260 2.07548 2.67786 2.07009 2.06828 2.08088 2.09190 2.07949 1.63299 2.07971 2.06942 1.92687 1.91265 1.92822 1.82778 1.90978 1.91347 1.97020 2.08357 2.11357 2.08596 2.11359 2.07583 2.09349 2.16927 2.07695 2.03362 2.12008 2.11865 2.04443 2.08670 2.08982 2.10650 2.04688 2.06951 2.16612 2.03019 2.18004 2.07072 2.09763 2.08672 2.09867 2.11084 2.05508 2.11701 2.11141 2.08947 2.08223 2.06261 2.12951 2.09097 2.10022 2.08542 2.09751 2.08692 2.09687 2.09934 1.94029 1.92545 1.82487 1.91933 1.93461 1.91749 1.02814 3.13372 -1.02320 -0.51222 2.65466 -1.05095 3.11550 0.94600 -2.85721 0.32213 2.38508 -0.82961 1.12968 -1.00440 -3.06508 -3.09272 0.03505 1.54696 -1.58004 -2.62893 0.52725 -0.49298 2.66320 -3.10864 0.02487 0.01860 -3.13108 3.11154 -0.04996 -0.01545 3.10624 -0.09072 -3.14126 3.02534 -0.02520 3.13682 -0.02405 0.02021 -3.14066 0.32474 -2.77633 -2.90585 0.27627 0.00952 3.12694 -3.04802 0.06941 3.07660 0.00330 -0.05723 -3.13053 -0.00957 -3.13761 -3.13106 0.02408 0.03297 -3.09512 3.09991 -0.02818 0.00079 3.13306 -3.12139 0.01088 0.01125 -3.14058 -3.10531 0.02605 -3.09588 0.03167 0.03222 -3.12342 -0.01652 3.13532 3.13446 0.00312 -0.00005 -0.00004 0.00005 -0.00006 -0.00001 0.00000 -0.00003 0.00000 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00005 0.00018 -0.00011 -0.00003 0.00000 -0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00004 0.00003 -0.00003 -0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00011 0.00006 -0.00009 -0.00005 -0.00003 0.00005 -0.00006 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00006 -0.00008 0.00012 -0.00011 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00005 0.00001 -0.00007 -0.00016 0.00013 0.00004 0.00018 -0.00005 -0.00018 -0.00002 -0.00002 0.00059 0.00062 0.00059 -0.00010 -0.00018 0.00170 0.00175 0.00172 0.00177 0.00157 0.00162 -0.00004 -0.00009 -0.00009 -0.00014 -0.00006 -0.00004 -0.00001 0.00001 0.00003 0.00000 0.00012 0.00009 0.00000 -0.00001 -0.00008 -0.00009 0.00008 -0.00006 0.00011 -0.00003 -0.00003 -0.00004 -0.00005 -0.00006 0.00013 0.00014 0.00019 0.00019 0.00006 0.00007 0.00004 0.00005 -0.00017 -0.00009 -0.00017 -0.00009 0.00002 0.00003 0.00003 0.00004 -0.00004 0.00001 -0.00003 0.00002 0.00007 -0.00001 0.00006 -0.00002 0.00005 0.00000 0.00003 -0.00002 -0.00028 -0.00013 0.00012 -0.00017 0.00001 0.00003 -0.00008 -0.00001 0.00002 0.00006 -0.00001 0.00004 -0.00004 0.00001 0.00003 0.00004 -0.00001 -0.00003 0.00000 0.00004 0.00000 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00011 0.00006 -0.00003 0.00006 0.00004 0.00000 0.00019 -0.00004 -0.00014 -0.00004 -0.00005 0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00004 0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00003 0.00002 0.00005 -0.00007 0.00006 -0.00007 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00003 0.00000 -0.00002 -0.00015 -0.00018 -0.00010 0.00001 -0.00010 0.00020 0.00020 0.00037 -0.00030 -0.00010 -0.00032 -0.00035 -0.00035 -0.00038 -0.00033 0.00009 0.00011 -0.00035 -0.00020 -0.00033 -0.00018 -0.00057 -0.00041 0.00019 0.00032 0.00004 0.00018 -0.00032 -0.00021 -0.00017 -0.00006 0.00004 0.00000 0.00016 0.00011 0.00000 0.00000 -0.00011 -0.00011 -0.00004 0.00016 0.00000 0.00021 -0.00002 -0.00001 -0.00006 -0.00004 0.00000 0.00003 -0.00013 -0.00011 0.00024 0.00002 0.00013 -0.00009 0.00009 0.00006 0.00006 0.00004 0.00002 0.00004 0.00002 0.00003 -0.00007 0.00000 -0.00009 -0.00001 -0.00020 -0.00018 0.00002 0.00004 0.00007 0.00000 0.00006 -0.00002 -0.00037 -0.00007 0.00030 -0.00028 -0.00002 0.00003 -0.00009 -0.00001 0.00006 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00008 -0.00005 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00012 0.00006 -0.00006 0.00006 0.00005 0.00011 0.00025 -0.00013 -0.00019 -0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00008 0.00004 0.00005 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00004 0.00004 0.00011 -0.00015 0.00018 -0.00018 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00009 0.00009 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00006 0.00002 0.00002 -0.00001 0.00000 -0.00016 -0.00022 -0.00010 -0.00006 -0.00026 0.00032 0.00024 0.00054 -0.00035 -0.00028 -0.00035 -0.00037 0.00024 0.00024 0.00026 -0.00001 -0.00007 0.00135 0.00155 0.00139 0.00160 0.00100 0.00121 0.00015 0.00023 -0.00005 0.00003 -0.00038 -0.00025 -0.00018 -0.00005 0.00007 0.00000 0.00028 0.00020 0.00000 -0.00001 -0.00020 -0.00021 0.00004 0.00010 0.00011 0.00018 -0.00004 -0.00004 -0.00011 -0.00011 0.00014 0.00017 0.00005 0.00008 0.00030 0.00009 0.00017 -0.00004 -0.00009 -0.00003 -0.00010 -0.00005 0.00004 0.00007 0.00004 0.00007 -0.00012 0.00001 -0.00011 0.00001 -0.00013 -0.00019 0.00008 0.00002 0.00012 -0.00001 0.00009 -0.00004 3.63824 3.45468 2.76961 2.68524 2.64873 2.79534 2.66044 1.86979 2.35711 2.83843 2.08737 2.67266 2.67360 2.69593 2.67452 2.82733 2.68853 2.66732 2.07016 2.66107 2.06482 2.69582 2.66504 2.06911 2.65659 2.06885 2.67262 2.07547 2.67786 2.07010 2.06828 2.08087 2.09192 2.07950 1.63311 2.07977 2.06937 1.92693 1.91270 1.92833 1.82803 1.90965 1.91328 1.97013 2.08357 2.11356 2.08597 2.11358 2.07586 2.09347 2.16919 2.07699 2.03367 2.12008 2.11865 2.04443 2.08671 2.08977 2.10653 2.04692 2.06962 2.16597 2.03036 2.17985 2.07073 2.09763 2.08672 2.09867 2.11083 2.05508 2.11702 2.11139 2.08948 2.08223 2.06252 2.12960 2.09098 2.10022 2.08541 2.09751 2.08691 2.09688 2.09935 1.94032 1.92540 1.82489 1.91935 1.93461 1.91749 1.02797 3.13350 -1.02330 -0.51227 2.65440 -1.05062 3.11574 0.94654 -2.85756 0.32184 2.38473 -0.82998 1.12992 -1.00416 -3.06482 -3.09272 0.03498 1.54831 -1.57849 -2.62753 0.52885 -0.49197 2.66441 -3.10849 0.02510 0.01855 -3.13105 3.11116 -0.05021 -0.01562 3.10619 -0.09065 -3.14126 3.02562 -0.02500 3.13682 -0.02405 0.02001 -3.14086 0.32477 -2.77623 -2.90574 0.27644 0.00948 3.12690 -3.04813 0.06930 3.07674 0.00347 -0.05718 -3.13045 -0.00927 -3.13752 -3.13089 0.02404 0.03288 -3.09515 3.09980 -0.02822 0.00083 3.13313 -3.12135 0.01095 0.01113 -3.14057 -3.10543 0.02606 -3.09600 0.03148 0.03230 -3.12340 -0.01640 3.13531 3.13455 0.00308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.004255 0.001091 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.149683e-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 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 13 14 14 15 15 16 16 18 18 19 20 20 20 6 8 6 12 13 20 17 29 12 7 21 10 11 9 14 12 15 13 22 16 23 17 18 24 19 25 17 26 19 27 28 30 31 32 1.9255 1.8282 1.4655 1.4211 1.4017 1.4792 1.4079 0.9895 1.2473 1.502 1.1046 1.4143 1.4148 1.4266 1.4153 1.4961 1.4227 1.4115 1.0955 1.4082 1.0927 1.4266 1.4103 1.0949 1.4058 1.0948 1.4143 1.0983 1.4171 1.0954 1.0945 1.1012 1.107 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 13 17 1 1 1 2 2 7 6 6 10 1 1 9 8 8 12 7 7 13 7 7 16 2 2 5 3 3 10 8 8 18 9 9 19 11 11 17 4 4 13 14 14 19 15 15 18 3 3 3 30 30 31 1 2 3 4 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 19 19 19 20 20 20 20 20 20 8 12 20 29 2 7 21 7 21 21 10 11 11 9 14 14 12 15 15 13 22 22 16 23 23 5 9 9 10 17 17 18 24 24 19 25 25 17 26 26 13 16 16 19 27 27 18 28 28 30 31 32 31 32 32 93.5636 119.1584 118.5691 110.4016 109.587 110.4789 104.7239 109.4226 109.6337 112.884 119.3796 121.0985 119.5167 121.0996 118.9364 119.9481 124.2902 119.0003 116.5177 121.4718 121.3896 117.1371 119.5589 119.7377 120.6934 117.2776 118.5742 124.1097 116.3211 124.907 118.6437 120.1855 119.5604 120.2448 120.942 117.7473 121.2958 120.9751 119.7175 119.3029 118.1791 122.0122 119.804 120.3335 119.4857 120.1786 119.5719 120.1419 120.2835 111.1703 110.3204 104.5573 109.9697 110.8452 109.864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 12 12 12 6 6 20 20 13 13 13 29 29 1 1 2 2 21 21 6 6 11 11 6 6 10 10 1 1 14 14 1 1 9 9 8 8 15 15 8 8 12 12 7 7 22 22 7 7 23 23 3 3 10 10 8 8 24 24 9 9 25 25 11 11 26 26 14 14 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 6 6 6 8 8 6 6 6 12 12 13 13 20 20 20 17 17 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 2 7 21 9 14 1 7 21 5 9 10 17 30 31 32 13 16 10 11 10 11 10 11 13 22 13 22 16 23 16 23 12 15 12 15 18 24 18 24 2 5 2 5 19 25 19 25 3 17 3 17 17 26 17 26 4 16 4 16 19 27 19 27 18 28 18 28 4 13 4 13 15 28 15 58.9079 179.5491 -58.6252 -29.3478 152.1007 -60.2147 178.505 54.2017 -163.7063 18.4565 136.6548 -47.5331 64.7257 -57.5478 -175.616 -177.1997 2.0082 88.6344 -90.5298 -150.6264 30.2094 -28.2454 152.5904 -178.1117 1.425 1.0659 -179.3974 178.2781 -2.8623 -0.8849 177.9746 -5.1978 -179.9809 173.3392 -1.4439 179.7267 -1.3778 1.1581 -179.9464 18.606 -159.0721 -166.4929 15.829 0.5455 179.1607 -174.6386 3.9767 176.2764 0.1892 -3.2792 -179.3663 -0.5483 -179.7721 -179.3968 1.3795 1.8888 -177.3371 177.6115 -1.6144 0.0454 179.5112 -178.8425 0.6234 0.6445 -179.9419 -177.9213 1.4923 -177.3807 1.8146 1.8462 -178.9585 -0.9466 179.6406 179.5913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2230999999998 AuxInfo=1/0/N:20,19,18,15,14,11,16,10,7,9,17,13,8,12,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:32SOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s2;s6;s1;s8;s7;s7;s2s5s9;s3s10;s8;s9;s11;s4s13s16;s14;s15s18;s3;s6;s10;s11;s14;s15;s16;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.672338 0.000000 5.472938 5.925024 0.000000 6.415331 6.277940 2.899629 0.000000 4.214201 2.176409 8.087691 8.219124 0.000000 1.838337 1.431761 4.805363 5.667267 3.505515 0.000000 2.670201 2.366436 3.620927 4.171847 4.525781 1.495756 0.000000 1.755750 2.968735 7.026101 8.050018 3.626623 2.723558 4.040930 0.000000 2.725722 2.488796 7.628635 8.426600 2.405716 2.892853 4.314446 1.400101 0.000000 3.391350 3.643481 2.314586 3.675024 5.816945 2.494638 1.403958 4.862734 5.346135 0.000000 3.497716 2.701842 4.179047 3.694237 4.571424 2.516865 1.399686 4.826219 4.921100 2.435636 0.000000 3.066585 1.395486 7.220883 7.643017 1.205627 2.470936 3.684882 2.528302 1.481094 4.911744 4.009015 0.000000 4.581143 4.762365 1.373952 2.394188 6.904579 3.784884 2.425678 6.162794 6.650099 1.400663 2.811818 6.101155 0.000000 2.726229 4.358186 7.876016 9.124914 4.810812 3.989626 5.243814 1.394184 2.438193 5.874331 6.099793 3.807372 7.162056 0.000000 4.030898 3.726454 8.948828 9.812629 2.908042 4.237011 5.685903 2.417430 1.405352 6.682172 6.278815 2.477446 8.010939 2.810891 0.000000 4.662119 4.082414 3.750187 2.428731 5.886581 3.799003 2.423790 6.134007 6.310963 2.815378 1.398103 5.396120 2.446212 7.349369 7.674822 0.000000 5.105413 4.928665 2.507497 1.380250 6.924363 4.287964 2.792280 6.702102 7.054594 2.434326 2.417377 6.294375 1.420171 7.811107 8.438622 1.396986 0.000000 4.023628 5.153743 9.155221 10.409307 5.066749 5.040539 6.410352 2.405707 2.802476 7.104819 7.228392 4.281154 8.433443 1.399360 2.424306 8.538127 9.071290 0.000000 4.537807 4.901332 9.631858 10.716434 4.286712 5.139551 6.595136 2.782073 2.426187 7.450553 7.305357 3.765266 8.804545 2.429613 1.396650 8.680540 9.347061 1.400197 0.000000 6.783672 7.169007 1.451228 2.581563 9.306693 6.143207 4.841471 8.395709 8.992010 3.657445 5.107395 8.505771 2.419946 9.249044 10.333891 4.317846 2.923161 10.552602 11.040982 0.000000 2.471774 2.066830 4.900515 6.198880 3.857312 1.112225 2.202742 2.951981 3.055201 2.732902 3.399030 2.836050 4.102167 4.059057 4.215230 4.573421 4.850855 4.983804 5.045522 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0.55197 0.92215 0.89848 0.81282 0.06147 0.17282 0.18538 1.17450 0.81384 0.80259 0.19039 0.81868 0.91962 0.75835 0.10313 0.08739 0.15515 1.17435 0.81394 0.77159 0.28722 0.90591 0.81605 0.84970 -0.03330 0.03896 0.14620 1.17434 0.81405 0.75294 0.52118 0.91441 0.91485 0.80464 -0.01745 0.16806 0.22570 1.17439 0.81398 0.75699 0.55602 0.90684 0.93360 0.77317 0.04928 0.17348 0.21594 1.17429 0.81409 0.74478 0.52564 0.92297 0.88615 0.84530 0.07949 0.14001 0.23781 1.17435 0.81397 0.76927 0.29777 0.77031 0.92878 0.87003 -0.01022 0.05631 0.14957 1.17442 0.81411 0.76063 0.51412 0.92439 0.91377 0.77056 0.05862 0.09560 0.18687 1.17437 0.81415 0.75487 0.51392 0.94034 0.89490 0.79255 0.15470 -0.01321 0.20445 1.17434 0.81420 0.75422 0.67548 0.68600 0.98242 0.97669 0.05694 0.18948 0.19293 0.50853 0.18524 0.51249 0.21966 0.51033 0.21715 0.51479 0.22673 0.51129 0.21401 0.51656 0.25668 0.51694 0.24190 0.51699 0.24092 0.47922 0.15518 0.51558 0.24976 0.51560 0.25007 0.51761 0.26045 1.1096 2.3396 -0.9000 2.7414 -85.8980 -127.7078 -121.3966 -17.3282 -8.6412 3.9480 25.7695 -16.0403 -9.7292 -17.3282 -8.6412 3.9480 49.7610 -22.2904 31.3895 37.0447 -4.5206 -15.0611 25.7378 -27.8900 -9.0205 25.9153 -7047.7074 -1438.5326 -406.4009 -387.1373 -172.5281 -310.7848 21.8956 39.1674 12.6569 -1506.3551 -1473.6244 -278.9806 40.7285 22.9991 -76.1560 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 0 276.2230999999998 AuxInfo=1/0/N:20,19,18,15,14,11,16,10,7,9,17,13,8,12,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:32SOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s2;s6;s1;s8;s7;s7;s2s5s9;s3s10;s8;s9;s11;s4s13s16;s14;s15s18;s3;s6;s10;s11;s14;s15;s16;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.783320 0.000000 5.721097 6.048484 0.000000 6.615255 6.421775 2.895212 0.000000 4.443708 2.280365 8.231872 8.543311 0.000000 1.925469 1.465457 4.902642 5.741723 3.593995 0.000000 2.826156 2.422299 3.706543 4.241116 4.687447 1.502018 0.000000 1.828176 3.006066 7.168797 8.234412 3.704806 2.736284 4.125666 0.000000 2.841102 2.508347 7.681430 8.584011 2.426326 2.881092 4.359866 1.426634 0.000000 3.591747 3.687410 2.389857 3.715982 5.893589 2.518070 1.414309 4.942506 5.340513 0.000000 3.634429 2.807633 4.245991 3.753354 4.908526 2.540275 1.414812 4.975197 5.081101 2.444103 0.000000 3.233117 1.421118 7.304949 7.839345 1.247298 2.489281 3.758044 2.584305 1.496116 4.926746 4.209592 0.000000 4.792197 4.843785 1.401655 2.431894 7.056480 3.827930 2.465159 6.282518 6.695295 1.411490 2.848486 6.174012 0.000000 2.801607 4.418427 8.074733 9.352416 4.858881 4.045386 5.369976 1.415282 2.460535 6.011243 6.277635 3.860028 7.335298 0.000000 4.154833 3.764299 8.958340 9.964147 2.858469 4.243486 5.730753 2.455104 1.422735 6.651887 6.456321 2.482589 8.028455 2.823156 0.000000 4.811108 4.191776 3.773569 2.468474 6.239450 3.824764 2.439320 6.297085 6.477233 2.806353 1.408165 5.601340 2.457810 7.546911 7.855798 0.000000 5.294627 5.042173 2.507620 1.407892 7.202512 4.335451 2.834079 6.860563 7.179696 2.440865 2.456229 6.454291 1.426557 8.013217 8.557120 1.414278 0.000000 4.123125 5.221048 9.289617 10.620148 5.074710 5.095948 6.520630 2.449286 2.836726 7.192212 7.420376 4.326524 8.559170 1.410272 2.439384 8.744059 9.254714 0.000000 4.665441 4.961483 9.687238 10.897727 4.249016 5.178886 6.675373 2.837540 2.461135 7.470619 7.500719 3.791578 8.866676 2.452652 1.405793 8.882933 9.498006 1.417065 0.000000 7.119724 7.116967 1.479218 2.911228 9.217861 6.114128 4.853548 8.519106 8.912079 3.627465 5.185479 8.401624 2.477046 9.472857 10.162117 4.453502 3.092243 10.647993 10.961473 0.000000 2.451267 2.110811 4.936282 6.250356 3.824041 1.104600 2.183245 2.796887 2.874965 2.690273 3.432233 2.740072 4.087355 3.949174 4.052871 4.596909 4.869939 4.866753 4.909943 6.112841 0.000000 3.659194 4.068721 2.549036 4.574612 6.143188 2.747445 2.194155 4.803537 5.282476 1.095481 3.447565 5.108455 2.145448 5.712854 6.491136 3.901464 3.419469 6.839649 7.179059 3.819178 2.499959 0.000000 3.718442 2.480377 5.338181 4.643491 4.292032 2.753914 2.174677 4.839850 4.773072 3.433714 1.092656 3.757988 3.940924 6.183157 6.097032 2.178899 3.447928 7.238462 7.206772 6.254811 3.759414 4.353910 0.000000 2.913032 5.087436 7.972884 9.334325 5.821975 4.471509 5.616406 2.175053 3.450520 6.101065 6.542765 4.751734 7.341999 1.094919 3.918034 7.706281 8.060171 2.177904 3.445659 9.416445 4.418046 5.759383 6.553104 0.000000 5.002640 4.020025 9.493491 10.376671 2.509037 4.769395 6.198344 3.434990 2.161731 7.173328 6.817616 2.627770 8.519269 3.917402 1.094788 8.209772 8.977683 3.442084 2.184891 10.607771 4.575436 7.068742 6.375558 5.012287 0.000000 5.611661 4.842300 4.673450 2.708661 6.701478 4.710395 3.434768 7.068120 7.180319 3.904636 2.173140 6.203960 3.449722 8.334423 8.538396 1.098296 2.174140 9.513432 9.607917 5.166357 5.556995 4.999676 2.510501 8.510006 8.831423 0.000000 4.971569 6.296804 10.053588 11.494011 6.143720 6.088706 7.474232 3.438055 3.932157 8.059080 8.403317 5.421378 9.406615 2.170177 3.433803 9.696893 10.151733 1.095447 2.183751 11.433613 5.824870 7.637661 8.252127 2.500998 4.353786 10.477977 0.000000 5.759881 5.910368 10.699627 11.945887 4.903004 6.210825 7.712176 3.932014 3.451711 8.496799 8.527641 4.653464 9.899346 3.444506 2.172410 9.917260 10.542541 2.184078 1.094484 11.948370 5.888487 8.172495 8.200777 4.350504 2.524219 10.628399 2.519671 0.000000 7.020112 6.684834 3.873102 0.989458 8.719744 6.175829 4.691552 8.642251 8.937563 4.420809 3.917286 8.102019 3.264759 9.801398 10.324284 2.517516 1.983033 11.066120 11.304939 3.854653 6.801953 5.367864 4.636239 9.810596 10.696007 2.331198 11.963393 12.352624 0.000000 7.575896 7.543209 2.139419 2.261324 9.672491 6.625279 5.241242 9.086983 9.487163 4.171153 5.294185 8.893900 2.824632 10.084013 10.790879 4.308756 2.932752 11.308583 11.631337 1.101154 6.782782 4.576919 6.326008 10.007982 11.228819 4.823338 12.113471 12.644580 3.109444 0.000000 7.312123 6.915291 2.133258 3.308094 8.879316 6.051893 4.851364 8.564554 8.786850 3.724641 5.184098 8.166823 2.764490 9.591700 9.979488 4.538554 3.335836 10.684673 10.860290 1.106985 5.971497 3.910985 6.202433 9.655704 10.322826 5.241312 11.518747 11.806873 4.167526 1.808470 0.000000 7.711896 7.931677 2.053602 3.878487 10.026635 6.828660 5.673442 9.073357 9.546050 4.344781 6.147852 9.159060 3.339209 9.915609 10.754407 5.483451 4.107834 11.076218 11.460724 1.100420 6.712212 4.300588 7.231459 9.785649 11.244536 6.219867 11.794034 12.429964 4.814924 1.812689 1.806701 0.000000 0.7855196 0.1403974 0.1298231 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= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9233 LenP2D= 29331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.11D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1276.17321004849 -1276.12459600778 0.048614040712 -1276.39813606065 -0.273540052871 -1276.41074338391 -0.012607323263 -1276.51783801284 -0.107094628928 -1276.52338923604 -0.005551223196 -1276.52447348841 -0.001084252370 -1276.52463933130 -0.000165842899 -1276.52465695695 -0.000017625643 -1276.52469141447 -0.000034457527 -1276.52469112127 0.000000293208 -1276.52469176576 -0.000000644493 -1276.52469192075 -0.000000154995 -1276.52469197995 -0.000000059200 -1276.52469198161 -0.000000001653 -1276.52469198167 -0.000000000066 -1276.52469198170 -0.000000000027 -1276.52469198170 0.000000000004 -1276.52469198 18 1.272545099224e+03 -6.186880449241e+03 2.043498026629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.36548220e-01 9.20482065e-01 -3.54098450e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 8 8 8 8 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 0.020278556 0.029135308 -0.026680088 0.008681682 -0.008000477 0.000300712 0.000238847 0.004749439 0.002895539 0.024237883 -0.011499605 -0.011943033 -0.033479494 -0.064068223 0.004547977 0.005754050 -0.001531020 0.010305065 0.000712031 0.004383973 0.012190449 -0.002069986 0.002489928 0.003453405 -0.003365170 -0.008783553 0.005866681 -0.004415625 -0.007043633 -0.002842960 -0.007444487 -0.011556020 -0.006419006 0.015174499 0.037074164 -0.000227294 -0.012290419 -0.000585121 0.001469158 -0.007363318 0.008356159 -0.003502699 -0.005291649 -0.008531160 0.004542925 -0.005525362 0.000401341 0.000705955 -0.006126011 0.005677706 0.004588893 -0.005647322 0.009503976 -0.003733379 -0.010558217 -0.004576108 0.004224212 0.005596751 0.013812116 0.007307139 0.001924979 0.004349699 -0.005698125 0.000392898 0.002026104 0.001515894 0.000435579 0.000935827 0.001335953 0.002012592 0.001753017 -0.000454825 0.001284562 -0.001017683 -0.000299369 0.003278338 -0.004522228 -0.003391322 -0.001806270 0.002332491 -0.000317398 -0.003134325 -0.000454594 0.000968499 -0.000664874 0.001616036 0.001096618 0.005417707 0.001407928 -0.002155122 0.005955506 -0.000300361 0.000479862 0.007806071 0.002464572 -0.000130312 0.064068223 0.011177461 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1276.54675714773 -1276.54683104131 -0.000073893587 -1276.54683013283 0.000000908484 -1276.54700920717 -0.000179074337 -1276.54700783490 0.000001372267 -1276.54700971139 -0.000001876486 -1276.54700970377 0.000000007619 -1276.54700977111 -0.000000067343 -1276.54700977201 -0.000000000905 -1276.54700977220 -0.000000000185 -1276.54700977218 0.000000000014 -1276.54700977218 0.000000000009 -1276.54700977 12 1.271315112844e+03 -6.122218227869e+03 2.011877517397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.105171 -18.814582 -18.809570 -18.786179 -18.764729 -10.039116 -10.007524 -9.982207 -9.971766 -9.963814 -9.944904 -9.939373 -9.932577 -9.929997 -9.929141 -9.928940 -9.924888 -9.921977 -9.917201 -9.915239 -7.706575 -5.729310 -5.725339 -5.715913 -1.012881 -0.988733 -0.957378 -0.945681 -0.809187 -0.793376 -0.745117 -0.719779 -0.708212 -0.694964 -0.668106 -0.630314 -0.623593 -0.597851 -0.578506 -0.555705 -0.550159 -0.508137 -0.506138 -0.497919 -0.472584 -0.451095 -0.443055 -0.435900 -0.431097 -0.409190 -0.405319 -0.402068 -0.399028 -0.389590 -0.383820 -0.381586 -0.368074 -0.364676 -0.357462 -0.348242 -0.337064 -0.336439 -0.323981 -0.311485 -0.308750 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0.855570 0.877508 0.902244 0.910699 0.929603 0.935597 0.945704 0.951890 0.968270 0.980045 0.981273 1.009358 1.022912 1.033257 1.048735 1.069977 1.096595 1.109809 1.113232 1.125245 1.143221 1.170220 1.199318 1.202314 1.209627 1.281766 1.291375 1.324137 1.428411 1.447601 1.652279 1.715666 1.740573 1.766075 5.123465 5.152555 5.253079 7.451711 22.247925 22.312673 22.469487 22.500619 22.519848 22.545337 22.549975 22.563995 22.593829 22.639912 22.647791 22.661678 22.699564 22.756305 22.773484 41.504152 41.510833 41.553601 41.554968 191.709570 121.095855 29.114904 29.116904 29.117231 29.116783 15.956619 15.958705 15.956302 15.956199 15.954636 15.953873 15.958532 15.955970 15.954803 15.954479 15.954147 15.955679 15.954454 15.953566 15.954565 18.392210 17.453095 17.459074 17.472370 2.490137 2.543634 2.583703 2.725043 1.562607 1.592666 1.869252 1.694665 1.668113 1.678101 1.907067 1.662663 1.924239 1.654287 1.537583 1.605993 1.780942 1.546956 1.674255 1.495665 1.548378 1.461734 1.451939 1.473023 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2.342074 2.583959 2.579744 2.583761 2.714204 2.453130 2.514598 2.520086 2.333540 2.592680 2.488456 2.740451 2.718702 3.009838 2.580055 2.641225 2.815699 2.911963 2.983819 2.832710 2.816002 2.885789 2.930707 2.830793 2.948082 2.963519 2.807788 2.898897 2.809066 3.054550 2.921563 2.864650 2.883454 2.705861 2.930843 2.742439 2.896336 2.774012 2.834997 2.779939 2.769921 2.989814 2.769699 2.930047 2.905697 5.076561 5.077679 5.398556 5.397641 13.843055 13.880806 13.862943 29.779743 57.409244 57.407938 57.403632 57.409951 57.392098 57.402693 57.404343 57.406709 57.402338 57.387972 57.393894 57.398282 57.398084 57.382517 57.383342 105.846137 105.847861 105.841217 105.840682 495.279128 1.271315112844D+03 PT7836.300S Wed Feb 7 23:04:21 2018 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 S O O O O 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 0.298654 -0.210980 -0.259566 -0.458665 -0.184328 -0.565060 0.497432 -0.334100 0.290368 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.10517 -18.81458 -18.80957 -18.78618 -18.76473 -10.03912 -10.00752 -9.98221 -9.97177 -9.96381 -9.94490 -9.93937 -9.93258 -9.93000 -9.92914 -9.92894 -9.92489 -9.92198 -9.91720 -9.91524 -7.70657 -5.72931 -5.72534 -5.71591 -1.01288 -0.98873 -0.95738 -0.94568 -0.80919 -0.79338 -0.74512 -0.71978 -0.70821 -0.69496 -0.66811 -0.63031 -0.62359 -0.59785 -0.57851 -0.55571 -0.55016 -0.50814 -0.50614 -0.49792 -0.47258 -0.45109 -0.44305 -0.43590 -0.43110 -0.40919 -0.40532 -0.40207 -0.39903 -0.38959 -0.38382 -0.38159 -0.36807 -0.36468 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74109 1.22726 0.97889 1.00677 1.08354 0.88705 1.78934 1.80669 1.79836 0.21237 0.20941 0.21119 0.58214 0.80734 0.69535 0.33293 0.79532 0.58691 1.13242 0.85922 0.95121 0.90514 1.06410 1.08463 1.26184 0.25922 0.25222 0.44714 1.13232 0.85942 0.94215 0.90588 1.06422 1.11049 1.25495 0.23588 0.36029 0.42424 1.13230 0.85945 0.94641 0.90228 1.05284 1.17512 1.22857 0.32101 0.38551 0.44428 1.13255 0.85912 0.97895 0.86084 1.28189 1.08092 1.00710 0.42740 0.23919 0.34469 1.17452 0.81392 0.72931 0.83849 0.89299 0.73548 0.89153 0.09880 0.13971 0.22242 1.17431 0.81398 0.74948 0.39030 0.87125 0.90228 0.84129 -0.20069 -0.14917 0.08593 1.17443 0.81385 0.73844 0.69666 0.85919 0.88864 0.81952 0.06530 0.13295 0.11276 1.17430 0.81397 0.74925 0.43643 0.89778 0.86752 0.85609 -0.08125 -0.04581 0.03736 1.17435 0.81399 0.74815 0.58007 0.90337 0.90304 0.82060 0.13894 0.20489 0.24463 1.17437 0.81403 0.75085 0.56137 0.91622 0.90231 0.79800 0.07822 0.16535 0.19154 1.17460 0.81388 0.80172 0.23058 0.80291 0.89580 0.74944 0.10441 0.08878 0.15707 1.17439 0.81399 0.76667 0.32252 0.90096 0.79752 0.84931 -0.03935 0.01707 0.15899 1.17438 0.81408 0.75340 0.53357 0.89553 0.88569 0.83485 -0.02219 0.17182 0.22079 1.17442 0.81400 0.75740 0.56653 0.88584 0.90194 0.81218 0.05286 0.16414 0.21098 1.17432 0.81411 0.74458 0.53996 0.91606 0.88302 0.83642 0.07180 0.12936 0.24257 1.17443 0.81396 0.77031 0.33358 0.75853 0.93170 0.84614 0.00271 0.03508 0.15315 1.17445 0.81413 0.76073 0.52541 0.90781 0.88176 0.80298 0.08597 0.12343 0.13670 1.17440 0.81417 0.75464 0.52669 0.92335 0.86812 0.82063 0.15116 0.03097 0.16781 1.17437 0.81432 0.74912 0.69019 0.74122 0.97546 0.91083 0.09201 0.20677 0.16524 0.51110 0.17601 0.51041 0.22676 0.51102 0.21736 0.51320 0.23446 0.50987 0.21411 0.51237 0.26749 0.51460 0.24699 0.51446 0.24528 0.48158 0.15470 0.50918 0.22648 0.51260 0.27416 0.51404 0.25452 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 S O O O O 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 0.248034 -0.217129 -0.289833 -0.447762 -0.212655 -0.537169 0.521037 -0.301743 0.294350 -0.532015 -0.352253 0.180792 0.237931 -0.261918 -0.340286 -0.352198 0.180415 -0.213375 -0.231930 -0.519537 0.312884 0.262833 0.271619 0.252345 0.276022 0.220142 0.238410 0.240259 0.363724 0.264340 0.213232 0.231433 0.00000 4.87431766e-01 7.54574787e-01 -9.97937530e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2389 1.9179 -0.2537 2.2973 -87.3626 -130.2007 -120.0695 -21.0502 -3.0781 8.3202 25.1817 -17.6565 -7.5252 -21.0502 -3.0781 8.3202 52.3454 -33.9897 63.6574 30.9960 -9.0049 22.8827 35.1495 -24.7398 0.1995 38.6776 -7266.1606 -1396.3569 -625.2853 -498.2324 -16.9313 -310.7237 78.0993 133.7605 43.4707 -1586.9191 -1456.3394 -306.0517 136.1419 99.8282 -83.6298 0 -1276.5470098 3.756E-9 2.506E-5 18.7219714,-13.1271394,-5.594832,-15.6502848,-2.2885102,6.1858964 C01 [X(C15H12O4S1)] 0.4874318 0.7545748 -0.0997938 @ -0.000012315 -0.000031360 0.000056274 -0.000073457 -0.000065998 0.000018615 0.000006797 -0.000011810 -0.000002065 -0.000030595 0.000005610 0.000009012 -0.000019121 -0.000030315 0.000008495 -0.000023381 0.000107680 -0.000062891 0.000012521 -0.000035668 0.000003490 0.000054466 -0.000015913 -0.000032570 -0.000043903 0.000005290 0.000007541 0.000006942 0.000003904 -0.000007352 -0.000007605 -0.000000876 0.000010794 0.000102253 0.000053576 -0.000016646 -0.000024708 0.000019379 0.000017453 -0.000018414 0.000005297 0.000006246 0.000011404 0.000001677 -0.000004979 0.000002239 0.000011502 -0.000012893 0.000044105 -0.000015372 -0.000008693 0.000008108 0.000002798 -0.000001544 -0.000008525 -0.000001874 -0.000002729 0.000010659 -0.000001608 -0.000017897 0.000003744 -0.000013093 0.000003206 0.000000721 -0.000001588 0.000003756 -0.000002897 0.000002287 0.000007876 0.000003038 0.000003683 -0.000000222 0.000001773 0.000000252 -0.000001164 0.000001515 -0.000000297 0.000002049 -0.000000297 0.000001274 -0.000003591 0.000000018 0.000001090 -0.000001379 0.000002312 0.000003474 0.000005141 -0.000002075 0.000000264 0.000008220 -0.000005140 -0.000004231 0.000006202 -0.000000182 0.000000967 0.000002243 276.2230999999998 AuxInfo=1/0/N:20,19,18,15,14,11,16,10,7,9,17,13,8,12,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:32SOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s2;s6;s1;s8;s7;s7;s2s5s9;s3s10;s8;s9;s11;s4s13s16;s14;s15s18;s3;s6;s10;s11;s14;s15;s16;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000252309 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H12O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2230999999998 0 1 AuxInfo=1/0/N:20,19,18,15,14,11,16,10,7,9,17,13,8,12,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:32SOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s2;s6;s1;s8;s7;s7;s2s5s9;s3s10;s8;s9;s11;s4s13s16;s14;s15s18;s3;s6;s10;s11;s14;s15;s16;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-661.inp" -scrdir="/scratch/" chk=000252309-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 000252309 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 32 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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| 0.000102 0.000028 0.066290 0.022897 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.733363e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1562.4785500218 232 540 232 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 276.2230999999998 AuxInfo=1/0/N:20,19,18,15,14,11,16,10,7,9,17,13,8,12,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:32SOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s2;s6;s1;s8;s7;s7;s2s5s9;s3s10;s8;s9;s11;s4s13s16;s14;s15s18;s3;s6;s10;s11;s14;s15;s16;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.783320 0.000000 5.721096 6.048484 0.000000 6.615255 6.421776 2.895212 0.000000 4.443708 2.280365 8.231872 8.543312 0.000000 1.925468 1.465457 4.902642 5.741724 3.593994 0.000000 2.826155 2.422299 3.706543 4.241116 4.687447 1.502018 0.000000 1.828176 3.006066 7.168797 8.234413 3.704806 2.736284 4.125666 0.000000 2.841103 2.508346 7.681429 8.584011 2.426326 2.881092 4.359865 1.426634 0.000000 3.591746 3.687410 2.389857 3.715983 5.893589 2.518071 1.414309 4.942506 5.340512 0.000000 3.634429 2.807633 4.245991 3.753355 4.908526 2.540275 1.414812 4.975197 5.081100 2.444103 0.000000 3.233117 1.421118 7.304949 7.839345 1.247298 2.489281 3.758044 2.584305 1.496115 4.926746 4.209592 0.000000 4.792197 4.843785 1.401655 2.431895 7.056480 3.827931 2.465160 6.282518 6.695295 1.411491 2.848486 6.174013 0.000000 2.801608 4.418427 8.074732 9.352417 4.858881 4.045386 5.369976 1.415283 2.460536 6.011243 6.277635 3.860028 7.335298 0.000000 4.154834 3.764299 8.958339 9.964148 2.858469 4.243486 5.730753 2.455104 1.422736 6.651887 6.456322 2.482590 8.028455 2.823157 0.000000 4.811109 4.191776 3.773569 2.468474 6.239450 3.824764 2.439321 6.297085 6.477233 2.806354 1.408165 5.601341 2.457810 7.546912 7.855799 0.000000 5.294627 5.042173 2.507620 1.407893 7.202513 4.335451 2.834079 6.860562 7.179696 2.440866 2.456229 6.454292 1.426556 8.013218 8.557121 1.414278 0.000000 4.123126 5.221048 9.289617 10.620149 5.074710 5.095948 6.520630 2.449286 2.836727 7.192212 7.420376 4.326524 8.559170 1.410272 2.439384 8.744060 9.254714 0.000000 4.665441 4.961482 9.687237 10.897727 4.249015 5.178885 6.675372 2.837540 2.461135 7.470618 7.500718 3.791577 8.866676 2.452652 1.405792 8.882933 9.498005 1.417065 0.000000 7.119724 7.116967 1.479219 2.911229 9.217861 6.114128 4.853548 8.519106 8.912079 3.627465 5.185479 8.401625 2.477047 9.472857 10.162118 4.453502 3.092243 10.647994 10.961472 0.000000 2.451267 2.110812 4.936281 6.250356 3.824042 1.104601 2.183245 2.796887 2.874965 2.690273 3.432234 2.740072 4.087355 3.949174 4.052872 4.596910 4.869939 4.866753 4.909942 6.112841 0.000000 3.659195 4.068722 2.549035 4.574613 6.143189 2.747446 2.194156 4.803537 5.282476 1.095480 3.447565 5.108456 2.145448 5.712855 6.491137 3.901464 3.419468 6.839650 7.179059 3.819178 2.499959 0.000000 3.718443 2.480377 5.338181 4.643492 4.292032 2.753914 2.174677 4.839850 4.773072 3.433714 1.092656 3.757988 3.940924 6.183158 6.097032 2.178900 3.447929 7.238463 7.206772 6.254811 3.759414 4.353911 0.000000 2.913032 5.087436 7.972883 9.334325 5.821975 4.471508 5.616405 2.175053 3.450521 6.101064 6.542765 4.751734 7.341998 1.094919 3.918034 7.706281 8.060170 2.177904 3.445659 9.416445 4.418045 5.759383 6.553104 0.000000 5.002641 4.020025 9.493491 10.376671 2.509036 4.769395 6.198344 3.434990 2.161731 7.173328 6.817616 2.627770 8.519269 3.917402 1.094788 8.209773 8.977683 3.442084 2.184891 10.607772 4.575437 7.068743 6.375558 5.012287 0.000000 5.611661 4.842300 4.673450 2.708661 6.701478 4.710395 3.434768 7.068120 7.180318 3.904636 2.173140 6.203959 3.449722 8.334424 8.538397 1.098296 2.174140 9.513432 9.607916 5.166357 5.556995 4.999676 2.510500 8.510006 8.831422 0.000000 4.971569 6.296804 10.053588 11.494012 6.143720 6.088706 7.474231 3.438055 3.932157 8.059080 8.403317 5.421377 9.406615 2.170177 3.433802 9.696893 10.151732 1.095447 2.183752 11.433613 5.824870 7.637661 8.252127 2.500999 4.353786 10.477976 0.000000 5.759881 5.910368 10.699627 11.945888 4.903004 6.210825 7.712176 3.932014 3.451712 8.496799 8.527641 4.653464 9.899347 3.444506 2.172410 9.917261 10.542542 2.184078 1.094485 11.948371 5.888488 8.172496 8.200778 4.350504 2.524220 10.628399 2.519670 0.000000 7.020112 6.684834 3.873102 0.989458 8.719745 6.175829 4.691553 8.642251 8.937563 4.420810 3.917287 8.102020 3.264759 9.801399 10.324285 2.517516 1.983033 11.066121 11.304939 3.854653 6.801954 5.367865 4.636239 9.810596 10.696008 2.331199 11.963393 12.352624 0.000000 7.575896 7.543209 2.139419 2.261324 9.672491 6.625279 5.241242 9.086983 9.487162 4.171153 5.294184 8.893900 2.824632 10.084013 10.790879 4.308756 2.932752 11.308584 11.631336 1.101153 6.782782 4.576918 6.326008 10.007982 11.228819 4.823338 12.113471 12.644581 3.109444 0.000000 7.312122 6.915291 2.133258 3.308094 8.879316 6.051893 4.851364 8.564554 8.786849 3.724641 5.184097 8.166823 2.764490 9.591700 9.979488 4.538554 3.335836 10.684673 10.860290 1.106985 5.971496 3.910984 6.202433 9.655703 10.322826 5.241312 11.518747 11.806873 4.167526 1.808469 0.000000 7.711896 7.931678 2.053603 3.878488 10.026636 6.828661 5.673443 9.073357 9.546050 4.344782 6.147852 9.159061 3.339209 9.915610 10.754408 5.483452 4.107835 11.076219 11.460724 1.100421 6.712213 4.300588 7.231460 9.785649 11.244537 6.219867 11.794035 12.429965 4.814924 1.812689 1.806701 0.000000 C15H12O4S 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 0 276.2230999999998 AuxInfo=1/0/N:20,19,18,15,14,11,16,10,7,9,17,13,8,12,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:32SOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s2;s6;s1;s8;s7;s7;s2s5s9;s3s10;s8;s9;s11;s4s13s16;s14;s15s18;s3;s6;s10;s11;s14;s15;s16;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7855195 0.1403974 0.1298231 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= 11026 NPrTT= 56400 LenC2= 9233 LenP2D= 29331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.11D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1276.20687256614 -1276.03354339209 0.173329174049 -1276.36455719332 -0.331013801231 -1276.45633257811 -0.091775384785 -1276.53692414088 -0.080591562775 -1276.54560895330 -0.008684812421 -1276.54665527214 -0.001046318841 -1276.54685072429 -0.000195452143 -1276.54687300572 -0.000022281434 -1276.54699047266 -0.000117466944 -1276.54698966064 0.000000812024 -1276.54699081031 -0.000001149672 -1276.54699087229 -0.000000061979 -1276.54699097071 -0.000000098421 -1276.54699097478 -0.000000004070 -1276.54699097501 -0.000000000226 -1276.54699097506 -0.000000000052 -1276.54699097503 0.000000000032 -1276.54699098 18 1.271315146339e+03 -6.122218192513e+03 2.011877505178e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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=371604173. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.19D-14 1.01D-09 XBig12= 6.35D+02 9.49D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.19D-14 1.01D-09 XBig12= 1.27D+02 1.93D+00. 96 vectors produced by pass 2 Test12= 1.19D-14 1.01D-09 XBig12= 1.05D+00 9.34D-02. 96 vectors produced by pass 3 Test12= 1.19D-14 1.01D-09 XBig12= 8.66D-04 2.60D-03. 81 vectors produced by pass 4 Test12= 1.19D-14 1.01D-09 XBig12= 2.38D-07 3.60D-05. 18 vectors produced by pass 5 Test12= 1.19D-14 1.01D-09 XBig12= 1.87D-11 4.12D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.01D-09 XBig12= 3.95D-15 5.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 486 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.104 -9.800 177.070 15.962 2.370 122.393 524.952 -8.240 394.491 51.084 24.250 234.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2248S Wed Feb 7 23:13:46 2018 -88.10518 -18.81459 -18.80957 -18.78617 -18.76473 -10.03912 -10.00752 -9.98220 -9.97176 -9.96382 -9.94490 -9.93937 -9.93258 -9.93000 -9.92914 -9.92893 -9.92489 -9.92197 -9.91719 -9.91524 -7.70658 -5.72932 -5.72534 -5.71592 -1.01288 -0.98873 -0.95737 -0.94568 -0.80918 -0.79337 -0.74512 -0.71978 -0.70821 -0.69496 -0.66810 -0.63031 -0.62359 -0.59785 -0.57850 -0.55571 -0.55016 -0.50813 -0.50614 -0.49792 -0.47258 -0.45109 -0.44306 -0.43590 -0.43110 -0.40919 -0.40532 -0.40207 -0.39903 -0.38959 -0.38382 -0.38158 -0.36807 -0.36468 -0.35746 -0.34824 -0.33706 -0.33644 -0.32398 -0.31149 -0.30875 -0.30495 -0.28836 -0.27225 -0.25732 -0.25356 -0.24981 -0.23426 -0.22281 -0.20796 -0.19552 -0.10127 -0.06050 -0.05171 -0.04356 -0.01909 -0.01152 0.01325 0.03130 0.04574 0.05865 0.07712 0.08529 0.09297 0.10926 0.11682 0.11860 0.12171 0.12855 0.13933 0.14394 0.14938 0.15499 0.16368 0.17330 0.18492 0.18510 0.18888 0.19882 0.20769 0.21839 0.22300 0.22720 0.23623 0.24182 0.24596 0.25469 0.26607 0.27076 0.27195 0.28166 0.28740 0.29457 0.30652 0.31074 0.31503 0.32353 0.33359 0.33881 0.34742 0.34972 0.35227 0.35650 0.36035 0.36866 0.37567 0.37983 0.38128 0.38992 0.39540 0.40230 0.40820 0.41297 0.41968 0.42198 0.42354 0.42924 0.44141 0.45916 0.47186 0.47520 0.48307 0.49479 0.50354 0.51037 0.51553 0.54099 0.55070 0.57575 0.58536 0.59678 0.60955 0.62111 0.62414 0.64425 0.65959 0.66344 0.68666 0.69090 0.70342 0.71499 0.73559 0.74597 0.75801 0.77306 0.78178 0.82172 0.82905 0.84284 0.85214 0.85557 0.87751 0.90223 0.91071 0.92961 0.93560 0.94569 0.95189 0.96827 0.98003 0.98127 1.00936 1.02290 1.03326 1.04873 1.06998 1.09661 1.10984 1.11325 1.12526 1.14323 1.17023 1.19933 1.20232 1.20964 1.28177 1.29137 1.32418 1.42842 1.44760 1.65227 1.71565 1.74056 1.76606 5.12349 5.15257 5.25307 7.45171 22.24793 22.31268 22.46948 22.50062 22.51985 22.54534 22.54997 22.56400 22.59383 22.63992 22.64779 22.66168 22.69957 22.75630 22.77349 41.50415 41.51083 41.55360 41.55497 191.70956 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 S O O O O 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 0.247961 -0.217117 -0.289859 -0.447786 -0.212656 -0.537133 0.520922 -0.301644 0.294383 -0.531979 -0.352223 0.180737 0.237953 -0.261935 -0.340320 -0.352228 0.180584 -0.213358 -0.231930 -0.519545 0.312890 0.262764 0.271611 0.252346 0.276022 0.220145 0.238409 0.240255 0.363724 0.264336 0.213238 0.231434 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 S O O O O C C C C C C C C C C C C C C C 0.247961 -0.217117 -0.289859 -0.084062 -0.212656 -0.224243 0.520922 -0.301644 0.294383 -0.269216 -0.080612 0.180737 0.237953 -0.009589 -0.064298 -0.132084 0.180584 0.025052 0.008325 0.189463 0.00000 -5.32351984e-01 -7.28881920e-01 -4.46088331e-02 3.14104082e+02 -9.79978625e+00 1.77069679e+02 1.59624073e+01 2.36993876e+00 1.22393147e+02 -6.1601 -0.0013 0.0013 0.0017 3.9757 6.1497 16.3624 35.1216 51.5191 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 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 16.1117 35.1154 51.5171 65.7596 91.5023 121.0571 128.5408 150.3492 171.9099 210.7211 218.2444 234.5866 270.5331 286.6653 326.8606 345.2070 360.0853 365.6077 391.8517 416.3348 418.5579 450.1305 465.0296 489.3078 521.0422 559.6230 583.6530 605.1417 634.5036 666.6818 670.7949 686.9064 721.1820 732.3208 743.0401 763.4600 778.7773 788.9275 807.1729 884.4640 888.0813 896.2595 938.4183 949.6134 972.2356 978.9404 999.2229 1000.8720 1030.5445 1065.6705 1078.3355 1113.9771 1124.3426 1153.6245 1161.5131 1167.4293 1174.8146 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