Gaussian 09 GINC-KIMIK2063 CBGUSER 000271788 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 379.0878699999998 0 1 AuxInfo=1/0/N:21,19,20,17,13,18,14,15,12,7,10,16,11,6,8,9,1,4,5,2,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,20.1,21.1/rA:34IO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s3s4s5;s7;s5;s10;s10;s11;s11;s1s12;s13;s16s17;s14;s15;s19s20;s6;s7;s7;s4;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23585.inp" -scrdir="/scratch/" chk=000271788.chk nprocshared=4 mem=3GB #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 000271788 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 34 127 16 16 14 14 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 1 126.9004000 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 16 8 9 6 9 25 8 9 11 7 8 22 10 23 24 12 13 14 15 16 26 17 27 19 28 20 29 18 18 30 31 21 32 21 33 34 2.1153 1.202 1.2051 1.4848 1.4129 1.0163 1.4308 1.4581 1.4467 1.5348 1.5512 1.1237 1.5029 1.1113 1.1154 1.404 1.4039 1.4059 1.4058 1.3926 1.0911 1.3966 1.0898 1.3963 1.0926 1.3959 1.0937 1.3922 1.4008 1.0906 1.0913 1.398 1.0901 1.3984 1.0902 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 9 8 8 9 4 4 4 7 7 8 6 6 6 10 10 23 2 2 5 3 3 4 7 7 12 5 5 14 10 10 16 10 10 17 11 11 19 11 11 20 1 1 12 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 25 25 9 11 11 7 8 22 8 22 22 10 23 24 23 24 24 5 6 6 4 5 5 12 13 13 14 15 15 16 26 26 17 27 27 19 28 28 20 29 29 12 18 18 18 30 30 17 31 31 21 32 32 21 33 33 20 34 34 111.86 120.0137 121.6594 110.8228 125.3855 123.7645 114.0523 102.9917 108.9205 110.4869 110.5614 109.5315 111.1422 110.703 109.0134 110.9452 110.361 104.4625 126.6697 126.5318 106.7985 125.9997 127.2189 106.7395 119.9797 120.2199 119.7992 119.5839 119.8361 120.5791 119.0535 120.3018 120.6414 120.0951 120.1061 119.7984 119.2127 121.094 119.6906 119.2151 121.0994 119.6805 118.8738 119.2598 121.866 120.4122 119.9604 119.6274 118.7735 121.1527 120.0737 120.6489 119.3589 119.9922 120.6576 119.3579 119.9846 119.6862 120.1675 120.1462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 9 9 25 25 25 6 6 25 25 9 9 11 11 8 8 11 11 8 8 9 9 4 4 4 8 8 8 22 22 22 4 4 7 7 22 22 6 6 23 23 24 24 7 7 13 13 7 7 12 12 5 5 15 15 5 5 14 14 10 10 26 26 10 10 27 27 11 11 28 28 11 11 29 29 1 1 12 12 13 13 30 30 14 14 32 32 15 15 33 33 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 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 19 19 19 19 20 20 20 20 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 7 8 22 7 8 22 3 5 3 5 2 6 2 6 3 4 3 4 14 15 14 15 10 23 24 10 23 24 10 23 24 2 5 2 5 2 5 12 13 12 13 12 13 16 26 16 26 17 27 17 27 19 28 19 28 20 29 20 29 1 18 1 18 18 30 18 30 21 32 21 32 21 33 21 33 17 31 17 31 16 31 16 31 20 34 20 34 19 34 19 34 110.7614 -8.995 -125.2131 -41.4735 -161.2298 82.552 -173.5205 8.702 -21.8087 160.4138 179.109 -0.9329 0.9564 -179.0855 177.6278 -4.6302 -4.1839 173.5581 16.9034 -162.7484 -161.0194 19.3288 69.5701 -54.2014 -168.5711 -174.99 61.2385 -53.1312 -53.5685 -177.34 68.2903 -174.2741 5.7678 63.5366 -116.4216 -58.4928 121.549 -98.8701 80.7352 24.7632 -155.6315 140.0589 -40.3357 179.3771 -1.278 -0.23 179.115 -179.5041 0.7457 0.1019 -179.6483 -179.5238 -0.1224 0.1253 179.5267 179.7205 -1.0962 0.0723 179.2556 -179.624 0.1665 1.0333 -179.1762 0.0956 -179.8727 179.8466 -0.1218 -0.1936 179.8514 -179.6035 0.4415 -0.2053 179.7901 -179.4004 0.5951 179.8181 -0.2671 0.0283 179.9432 -0.1602 179.924 179.8082 -0.1075 0.0634 -179.891 -179.9818 0.0638 0.1391 -179.9065 -179.8563 0.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 204 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= 11476 NPrTT= 58776 LenC2= 9912 LenP2D= 32059. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 8.27D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00264 0.00397 0.00563 0.00887 0.01095 0.01219 0.01518 0.01841 0.02035 0.02045 0.02069 0.02080 0.02087 0.02106 0.02108 0.02112 0.02113 0.02116 0.02124 0.02126 0.02129 0.02141 0.02168 0.02189 0.02520 0.04247 0.04377 0.04533 0.05334 0.05546 0.06784 0.08886 0.12653 0.13804 0.13931 0.15581 0.15863 0.15996 0.15998 0.16000 0.16000 0.16000 0.16003 0.16017 0.16030 0.20158 0.21107 0.21895 0.22000 0.22008 0.23339 0.23490 0.23672 0.24484 0.24897 0.24976 0.25011 0.25153 0.26589 0.27193 0.28078 0.31388 0.31995 0.32285 0.32416 0.32749 0.34068 0.34610 0.34668 0.34703 0.34749 0.34788 0.34805 0.34843 0.35053 0.35333 0.37161 0.40570 0.40946 0.41082 0.41588 0.42082 0.43509 0.44329 0.45173 0.45249 0.45552 0.45731 0.46009 0.46523 0.46750 0.47001 0.49907 0.83060 1.03033 RFO step: Lambda=-2.26627162D-07. 1 2 3 0.00175998 0.00000124 0.00000000 0.00000064 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 4.07415 2.37174 2.36471 2.76396 2.61733 1.92480 2.66886 2.75746 2.72553 2.94379 2.91447 2.09452 2.87335 2.08804 2.08895 2.68340 2.68113 2.67986 2.67927 2.66831 2.06947 2.66672 2.07255 2.66618 2.06323 2.66643 2.06307 2.66694 2.67468 2.06980 2.06631 2.67112 2.07003 2.67103 2.06999 2.06989 1.98984 2.17685 2.11603 1.93186 2.19116 2.16016 2.00102 1.78211 1.94150 1.94608 1.89648 1.89258 1.94831 1.89259 1.86264 1.93771 1.94015 1.87926 2.23152 2.17885 1.87265 2.22635 2.20859 1.84824 2.09960 2.10702 2.07603 2.08810 2.09645 2.09861 2.09234 2.08922 2.10152 2.10410 2.08765 2.09134 2.08636 2.09779 2.09887 2.08536 2.09734 2.10020 2.08117 2.08363 2.11838 2.10601 2.09774 2.07942 2.06950 2.11063 2.10304 2.10545 2.08068 2.09705 2.10649 2.08006 2.09663 2.08406 2.09958 2.09955 2.11123 0.00420 -2.01153 -1.06335 3.11280 1.09707 3.12873 -0.01025 0.01885 -3.12013 -3.13310 -0.01016 0.00979 3.13273 -3.12640 0.01262 0.01392 -3.13025 0.53843 -2.59637 -2.60170 0.54669 1.17564 -0.96439 -2.98446 -3.09356 1.04959 -0.97048 -1.00859 3.13456 1.11449 3.12746 0.00381 0.98268 -2.14097 -1.10460 2.05494 -1.66319 1.44269 0.45081 -2.72649 2.54238 -0.63492 3.10358 -0.05387 -0.00294 3.12281 -3.10595 0.05052 0.00041 -3.12630 -3.13337 -0.01120 0.00141 3.12359 3.14115 -0.02600 0.00639 3.12244 3.13964 0.00216 0.01402 -3.12346 0.00296 -3.13317 3.12965 -0.00648 -0.00653 3.13759 -3.12869 0.01543 -0.00923 3.13473 -3.12524 0.01873 -3.13630 -0.00031 0.00117 3.13717 -0.00372 -3.13975 3.13246 -0.00356 0.00375 -3.13790 -3.14038 0.00114 0.00420 -3.13732 -3.13978 0.00188 0.00000 0.00012 0.00006 0.00002 -0.00007 -0.00005 -0.00013 0.00004 -0.00001 0.00011 -0.00002 0.00003 -0.00005 -0.00001 0.00001 -0.00001 -0.00004 -0.00005 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 -0.00004 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00009 0.00003 0.00000 0.00003 0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00007 0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00019 0.00022 -0.00002 -0.00011 -0.00014 -0.00032 -0.00002 -0.00005 0.00038 0.00003 0.00014 -0.00008 -0.00003 -0.00001 -0.00006 -0.00008 -0.00013 -0.00010 -0.00010 -0.00007 -0.00008 -0.00005 -0.00007 0.00004 -0.00008 0.00002 -0.00010 -0.00008 -0.00003 -0.00003 -0.00008 -0.00004 -0.00009 -0.00004 -0.00006 -0.00011 0.00012 0.00004 -0.00004 0.00001 0.00003 0.00009 0.00000 0.00010 -0.00005 -0.00021 0.00009 -0.00045 0.00011 -0.00011 0.00022 0.00030 -0.00007 0.00004 -0.00008 0.00005 0.00002 -0.00012 0.00010 -0.00012 0.00013 -0.00001 -0.00013 -0.00002 0.00015 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00002 -0.00008 -0.00006 0.00013 -0.00007 -0.00009 0.00015 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00005 0.00006 -0.00001 -0.00006 0.00007 0.00000 0.00011 -0.00006 -0.00005 -0.00033 -0.00032 -0.00047 0.00138 0.00139 0.00124 -0.00013 0.00037 -0.00178 -0.00127 -0.00103 0.00008 -0.00062 0.00048 0.00023 -0.00027 -0.00016 -0.00067 -0.00017 0.00013 0.00029 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-0.00006 -0.00074 -0.00061 -0.00092 0.00146 0.00159 0.00128 0.00012 0.00051 -0.00200 -0.00161 -0.00084 -0.00021 -0.00037 0.00027 0.00022 -0.00016 -0.00024 -0.00063 -0.00057 -0.00046 -0.00004 0.00008 -0.00137 -0.00150 -0.00133 -0.00146 -0.00158 -0.00141 -0.00148 -0.00161 -0.00144 0.00109 0.00047 0.00106 0.00045 0.00141 0.00079 0.00130 0.00128 0.00133 0.00130 0.00170 0.00168 -0.00021 -0.00015 -0.00019 -0.00013 0.00027 0.00021 0.00024 0.00018 0.00016 -0.00008 0.00004 -0.00020 -0.00007 -0.00027 0.00005 -0.00015 -0.00001 -0.00001 -0.00007 -0.00008 -0.00008 -0.00011 -0.00002 -0.00005 -0.00012 -0.00003 0.00012 0.00021 -0.00007 0.00001 0.00013 0.00021 0.00017 0.00019 0.00017 0.00019 -0.00013 -0.00014 -0.00010 -0.00012 0.00011 0.00009 0.00001 0.00000 -0.00001 0.00000 -0.00009 -0.00007 4.07414 2.37198 2.36489 2.76399 2.61712 1.92468 2.66843 2.75753 2.72558 2.94437 2.91438 2.09460 2.87317 2.08800 2.08895 2.68339 2.68102 2.67974 2.67918 2.66823 2.06940 2.66668 2.07250 2.66613 2.06325 2.66636 2.06307 2.66686 2.67461 2.06977 2.06629 2.67104 2.06998 2.67096 2.06995 2.06985 1.98981 2.17695 2.11601 1.93187 2.19122 2.16010 2.00111 1.78206 1.94173 1.94597 1.89615 1.89278 1.94774 1.89275 1.86239 1.93802 1.94059 1.87916 2.23166 2.17865 1.87273 2.22644 2.20850 1.84823 2.09940 2.10723 2.07602 2.08787 2.09644 2.09885 2.09235 2.08923 2.10150 2.10410 2.08767 2.09133 2.08623 2.09771 2.09908 2.08524 2.09727 2.10039 2.08114 2.08368 2.11836 2.10602 2.09770 2.07946 2.06952 2.11061 2.10304 2.10539 2.08079 2.09700 2.10642 2.08017 2.09659 2.08421 2.09949 2.09949 2.11049 0.00358 -2.01246 -1.06189 3.11439 1.09835 3.12885 -0.00974 0.01685 -3.12174 -3.13394 -0.01037 0.00943 3.13300 -3.12618 0.01246 0.01368 -3.13087 0.53785 -2.59682 -2.60174 0.54677 1.17427 -0.96589 -2.98579 -3.09502 1.04801 -0.97190 -1.01008 3.13295 1.11305 3.12854 0.00428 0.98374 -2.14052 -1.10319 2.05573 -1.66189 1.44397 0.45214 -2.72519 2.54408 -0.63325 3.10336 -0.05402 -0.00313 3.12268 -3.10568 0.05073 0.00065 -3.12612 -3.13321 -0.01127 0.00146 3.12339 3.14108 -0.02626 0.00645 3.12229 3.13963 0.00215 0.01394 -3.12354 0.00288 -3.13327 3.12962 -0.00654 -0.00665 3.13756 -3.12857 0.01564 -0.00930 3.13474 -3.12510 0.01894 -3.13613 -0.00012 0.00134 3.13736 -0.00385 -3.13989 3.13236 -0.00368 0.00386 -3.13781 -3.14037 0.00114 0.00419 -3.13732 -3.13987 0.00181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000025 0.009287 0.001761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.280042e-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 R36 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 16 8 9 6 9 25 8 9 11 7 8 22 10 23 24 12 13 14 15 16 26 17 27 19 28 20 29 18 18 30 31 21 32 21 33 34 2.1559 1.2551 1.2514 1.4626 1.385 1.0186 1.4123 1.4592 1.4423 1.5578 1.5423 1.1084 1.5205 1.1049 1.1054 1.42 1.4188 1.4181 1.4178 1.412 1.0951 1.4112 1.0967 1.4109 1.0918 1.411 1.0917 1.4113 1.4154 1.0953 1.0934 1.4135 1.0954 1.4134 1.0954 1.0953 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 9 8 8 9 4 4 4 7 7 8 6 6 6 10 10 23 2 2 5 3 3 4 7 7 12 5 5 14 10 10 16 10 10 17 11 11 19 11 11 20 1 1 12 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 25 25 9 11 11 7 8 22 8 22 22 10 23 24 23 24 24 5 6 6 4 5 5 12 13 13 14 15 15 16 26 26 17 27 27 19 28 28 20 29 29 12 18 18 18 30 30 17 31 31 21 32 32 21 33 33 20 34 34 114.0092 124.7241 121.2394 110.6875 125.5444 123.7681 114.65 102.1073 111.2399 111.5024 108.6601 108.4366 111.6299 108.4377 106.7212 111.0226 111.1625 107.6739 127.8569 124.8391 107.2949 127.5605 126.5429 105.8964 120.2982 120.7231 118.9477 119.6392 120.1179 120.2418 119.882 119.7034 120.4083 120.5559 119.6133 119.8252 119.5395 120.1945 120.2565 119.4821 120.169 120.3327 119.2422 119.3832 121.3743 120.6657 120.1916 119.1419 118.5739 120.93 120.4953 120.6335 119.214 120.1524 120.6931 119.1786 120.1281 119.4076 120.2971 120.2953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 9 9 9 25 25 25 6 6 25 25 9 9 11 11 8 8 11 11 8 8 9 9 4 4 4 8 8 8 22 22 22 4 4 7 7 22 22 6 6 23 23 24 24 7 7 13 13 7 7 12 12 5 5 15 15 5 5 14 14 10 10 26 26 10 10 27 27 11 11 28 28 11 11 29 29 1 1 12 12 13 13 30 30 14 14 32 32 15 15 33 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 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 19 19 19 19 20 20 20 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 7 8 22 7 8 22 3 5 3 5 2 6 2 6 3 4 3 4 14 15 14 15 10 23 24 10 23 24 10 23 24 2 5 2 5 2 5 12 13 12 13 12 13 16 26 16 26 17 27 17 27 19 28 19 28 20 29 20 29 1 18 1 18 18 30 18 30 21 32 21 32 21 33 21 33 17 31 17 31 16 31 16 31 20 34 20 34 19 34 19 120.9646 0.2406 -115.2524 -60.9255 178.3504 62.8575 179.2633 -0.5871 1.0802 -178.7702 -179.5135 -0.5822 0.5612 179.4924 -179.1293 0.7231 0.7977 -179.3499 30.8496 -148.7608 -149.0664 31.3232 67.3593 -55.2557 -170.9972 -177.248 60.137 -55.6045 -57.7881 179.5969 63.8554 179.1902 0.2183 56.3034 -122.6684 -63.2888 117.7393 -95.2939 82.6601 25.8297 -156.2163 145.6675 -36.3785 177.8219 -3.0863 -0.1682 178.9236 -177.9577 2.8948 0.0236 -179.1239 -179.529 -0.6414 0.0809 178.9684 179.9744 -1.4894 0.3664 178.9026 179.8884 0.124 0.8031 -178.9613 0.1698 -179.5172 179.3155 -0.3715 -0.3739 179.7707 -179.2607 0.8838 -0.5291 179.6067 -179.0629 1.073 -179.697 -0.0176 0.067 179.7465 -0.2134 -179.8943 179.4768 -0.204 0.2151 -179.7887 -179.9308 0.0654 0.2409 -179.7553 -179.8962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 379.0878699999998 AuxInfo=1/0/N:21,19,20,17,13,18,14,15,12,7,10,16,11,6,8,9,1,4,5,2,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,20.1,21.1/rA:34IO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s3s4s5;s7;s5;s10;s10;s11;s11;s1s12;s13;s16s17;s14;s15;s19s20;s6;s7;s7;s4;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.549040 0.000000 7.101127 4.661335 0.000000 5.879578 3.545340 2.334626 0.000000 7.897053 2.355050 2.388345 2.304166 0.000000 6.288682 2.463891 3.559584 1.484807 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-6.0447 -5.4587 -6.3124 7.2587 -6.8922 -296.1325 -113.0365 49.6141 -66.2613 -68.0319 38.0264 -74.0102 -41.8128 10.8637 -1.6878 -11801.4280 -2044.5810 -462.4572 -817.3899 564.3015 -645.3861 83.4924 244.9702 150.3101 -2292.6469 -2345.6124 -417.6808 -52.0734 90.6430 -229.0151 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 0 379.0878699999998 AuxInfo=1/0/N:21,19,20,17,13,18,14,15,12,7,10,16,11,6,8,9,1,4,5,2,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,20.1,21.1/rA:34IO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s3s4s5;s7;s5;s10;s10;s11;s11;s1s12;s13;s16s17;s14;s15;s19s20;s6;s7;s7;s4;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.602809 0.000000 7.206449 4.743647 0.000000 5.899940 3.554835 2.365854 0.000000 7.946286 2.396951 2.422712 2.270384 0.000000 6.350250 2.483019 3.597701 1.462627 2.380812 0.000000 5.637327 3.084717 4.678157 2.542939 3.527825 1.557785 0.000000 7.708297 1.255071 3.566503 2.337551 1.412299 1.542271 2.562525 0.000000 6.932524 3.581908 1.251351 1.385033 1.459184 2.388747 3.550908 2.362170 0.000000 4.444413 4.507365 5.377600 3.124402 4.756520 2.546536 1.520510 3.912809 4.404492 0.000000 9.231527 3.026508 3.012209 3.657410 1.442288 3.787036 4.833678 2.538320 2.559098 6.144814 0.000000 3.100979 5.574296 5.381414 3.452987 5.331718 3.439494 2.550859 4.799004 4.663000 1.419994 6.693050 0.000000 4.966169 5.095500 6.435630 4.090161 5.699415 3.329150 2.555227 4.687883 5.426420 1.418791 7.095854 2.445323 0.000000 10.391753 2.979493 4.323448 4.699208 2.472700 4.493127 5.535458 3.032606 3.779625 6.924387 1.418120 7.676062 7.705590 0.000000 9.495326 4.335915 2.949189 4.335686 2.478418 4.799660 5.727832 3.752806 3.037064 6.959024 1.417811 7.263318 8.053194 2.458974 0.000000 2.155946 6.865868 6.429940 4.574300 6.619675 4.647272 3.845782 6.094714 5.827066 2.451129 8.005273 1.412007 2.810244 8.993859 8.554903 0.000000 4.431924 6.488278 7.333393 5.074276 6.920638 4.571274 3.853006 6.011444 6.454350 2.457657 8.345549 2.823627 1.411170 9.021283 9.233341 2.430187 0.000000 3.102510 7.275684 7.342928 5.291238 7.334132 5.130650 4.374348 6.628906 6.640482 2.854344 8.762568 2.461796 2.456035 9.614781 9.470681 1.411285 1.415381 0.000000 11.642116 4.266255 5.276330 6.010676 3.761305 5.887820 6.876652 4.420342 4.961333 8.289792 2.444287 8.994249 9.101353 1.410883 2.827801 10.328482 10.423343 10.996017 0.000000 10.856668 5.298228 4.229909 5.732213 3.764652 6.123609 7.033472 4.939532 4.424438 8.320129 2.443421 8.648888 9.396445 2.826493 1.411016 9.952587 10.606845 10.871972 2.440866 0.000000 11.861661 5.279424 5.247452 6.452225 4.272626 6.590303 7.538704 5.217878 5.230377 8.917006 2.830357 9.434448 9.871750 2.453756 2.454554 10.768169 11.152907 11.575347 1.413498 1.413447 0.000000 6.687244 2.829136 4.257443 2.131280 3.097130 1.108372 2.181753 2.165250 3.110780 2.762849 4.437036 3.835485 3.057832 4.930483 5.567747 4.828862 4.246806 5.017839 6.339941 6.843147 7.180744 0.000000 5.571305 3.343284 4.499935 2.759399 3.469909 2.176321 1.104943 2.788086 3.489699 2.176754 4.639081 2.687885 3.439821 5.476949 5.325063 4.084933 4.614763 4.888024 6.724664 6.605658 7.222954 3.085292 0.000000 6.486432 2.766711 5.517421 3.442016 3.957961 2.153965 1.105427 2.724456 4.319679 2.178879 5.127933 3.406116 2.742026 5.572092 6.161180 4.587868 4.125543 4.895320 6.885273 7.369441 7.691521 2.493742 1.784522 0.000000 5.129697 4.519541 2.678892 1.018563 3.243672 2.207708 2.967018 3.331364 2.102154 3.047606 4.578741 3.048567 3.964729 5.669246 5.109372 3.958355 4.701544 4.711453 6.954386 6.508218 7.321320 2.637022 3.207693 3.975288 0.000000 3.161510 5.582412 4.876140 3.309818 5.028584 3.561260 2.754239 4.725248 4.293954 2.181000 6.291869 1.095117 3.439008 7.392624 6.677385 2.181377 3.918636 3.451857 8.636720 8.039630 8.930493 4.219717 2.462700 3.714633 2.952923 0.000000 6.062831 4.697109 6.774187 4.413550 5.698170 3.367530 2.760874 4.520324 5.665964 2.180288 7.030365 3.440138 1.096747 7.444424 8.127451 3.906922 2.175722 3.446535 8.831333 9.411201 9.732046 2.874169 3.775423 2.557293 4.486007 4.346911 0.000000 10.412549 2.389319 4.828715 4.713005 2.698379 4.215780 5.253817 2.754628 4.066953 6.630987 2.181867 7.551732 7.242703 1.091815 3.448424 8.838697 8.580254 9.314160 2.176007 3.918243 3.442620 4.460903 5.380150 5.126646 5.700595 7.418091 6.845773 0.000000 8.773059 4.832267 2.354387 4.046214 2.707411 4.778758 5.617296 4.034246 2.745596 6.702376 2.181242 6.798653 7.888548 3.448211 1.091728 8.036007 8.973955 9.052683 3.919428 2.176866 3.443609 5.631841 5.118936 6.218302 4.665260 6.110860 8.109430 4.351115 0.000000 5.272617 7.121904 8.232679 5.954730 7.733663 5.362166 4.732010 6.750680 7.331109 3.449950 9.146757 3.918891 2.178451 9.720186 10.111269 3.421494 1.095290 2.170906 11.126898 11.468171 11.937767 4.865410 5.572984 4.840437 5.605205 5.013857 2.507471 9.189171 9.910092 0.000000 3.173717 8.351669 8.236718 6.270364 8.370327 6.184575 5.467762 7.696523 7.608984 3.947784 9.801475 3.454011 3.447396 10.668823 10.480688 2.184877 2.183959 1.093444 12.051666 11.887256 12.617438 6.018739 5.962197 5.969615 5.610753 4.356727 4.349447 10.366889 10.024055 2.503691 0.000000 12.542272 4.711948 6.287566 6.861719 4.637853 6.587694 7.556896 5.088536 5.902486 8.987546 3.433640 9.797754 9.694176 2.167753 3.923193 11.128182 11.039540 11.712117 1.095412 3.436509 2.180228 6.926404 7.481386 7.434151 7.824565 9.509358 9.316132 2.495736 5.014821 11.675367 12.771559 0.000000 11.218539 6.307756 4.670676 6.423536 4.642908 6.960370 7.810579 5.878148 5.085786 9.038094 3.432679 9.228226 10.183807 3.921864 2.167471 10.501198 11.347057 11.504621 3.436336 1.095392 2.179906 7.732433 7.291330 8.220306 7.108297 8.527152 10.278108 5.013618 2.496505 12.249775 12.494674 4.346448 0.000000 12.902214 6.278241 6.243253 7.540877 5.367962 7.680535 8.607290 6.290498 6.301442 9.998643 3.925694 10.508038 10.953571 3.445801 3.446387 11.845945 12.242238 12.665996 2.181715 2.181650 1.095337 8.258306 8.266435 8.728131 8.398250 9.979864 10.795408 4.347109 4.347962 13.022499 13.708796 2.516306 2.515815 0.000000 0.5283520 0.0748588 0.0674040 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 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 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= 11476 NPrTT= 58776 LenC2= 9887 LenP2D= 31875. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 9.34D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -887.363536139180 -887.123889687453 0.239646451726 -887.640164967224 -0.516275279771 -887.751828228023 -0.111663260799 -887.764946934686 -0.013118706663 -887.769321115926 -0.004374181240 -887.769808416154 -0.000487300228 -887.769835178618 -0.000026762465 -887.769842202151 -0.000007023533 -887.769842838549 -0.000000636398 -887.769842908446 -0.000000069897 -887.769842913905 -0.000000005459 -887.769842915248 -0.000000001343 -887.769842915316 -0.000000000068 -887.769842915317 -0.000000000001 -887.769842915353 -0.000000000036 -887.769842915 16 8.762673188046e+02 -5.037410511018e+03 1.786019767405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 189969 IEndB= 189969 NGot= 402653184 MDV= 402536262 LenX= 402536262 LenY= 402479652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 8.01658141e-01 -7.46221971e-01 1.39232648e-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 53 8 8 7 7 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 0.005427910 0.011474970 -0.003278880 -0.017637201 -0.073128032 -0.018260749 -0.021134444 0.065937491 0.005466780 -0.013807340 -0.016859417 -0.014283476 0.006215729 -0.001791672 0.001715676 -0.007587939 0.004170507 0.015355324 -0.001475870 -0.009415770 -0.015135380 0.018308890 0.077231147 0.022213972 0.032433871 -0.062149176 0.000733002 -0.006040227 -0.002575502 -0.005661718 0.017409739 0.000353295 0.001750877 -0.007118666 0.002932931 -0.002594531 -0.001668146 -0.005411702 0.002935031 0.003719158 -0.011886848 0.003081328 0.005056537 0.012066838 -0.002068306 0.004971236 0.009723095 -0.001730552 0.004834934 -0.007492924 0.005312108 0.013489842 -0.002102019 0.005290964 -0.005499793 -0.007336297 0.000122520 -0.005020584 0.007386922 -0.001311502 -0.011062736 0.000581722 -0.001707386 -0.003901850 0.001766108 -0.010264655 -0.000990358 0.001437699 0.005189257 -0.000532732 0.003444674 0.005668857 0.000366794 0.005970972 0.003292471 -0.001577434 0.001193643 -0.001989860 -0.002245279 -0.003890852 0.000287853 -0.000119631 0.002312088 -0.000569274 -0.000348334 -0.003035173 0.000333412 0.002370000 -0.001742977 0.001346689 0.001396827 0.000702626 0.000034110 -0.001698751 -0.003214738 0.000230259 -0.001311424 0.003220200 -0.000641127 -0.005222727 0.000126173 -0.000863094 0.077231147 0.015956293 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -887.784272436808 -887.784389540150 -0.000117103341 -887.784380623989 0.000008916161 -887.784390894163 -0.000010270175 -887.784391128787 -0.000000234624 -887.784391187842 -0.000000059055 -887.784391191506 -0.000000003664 -887.784391191625 -0.000000000119 -887.784391191679 -0.000000000054 -887.784391191668 0.000000000010 -887.784391192 10 8.754928886451e+02 -5.011703527479e+03 1.773658728538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 189969 IEndB= 189969 NGot= 402653184 MDV= 402536262 LenX= 402536262 LenY= 402479652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.771499 -18.761377 -14.075176 -14.050914 -10.053617 -10.033327 -9.983409 -9.972306 -9.961491 -9.946043 -9.935803 -9.935577 -9.934560 -9.933804 -9.930597 -9.911620 -9.911310 -9.911174 -9.910649 -9.910222 -1.001579 -0.975452 -0.913964 -0.861971 -0.811240 -0.778235 -0.747848 -0.712716 -0.702421 -0.689130 -0.682295 -0.643189 -0.629770 -0.607163 -0.585658 -0.568592 -0.549159 -0.542626 -0.529421 -0.491417 -0.484505 -0.479470 -0.461007 -0.443896 -0.441515 -0.430497 -0.418450 -0.407967 -0.397997 -0.392736 -0.389731 -0.384430 -0.382649 -0.379273 -0.372225 -0.365552 -0.353957 -0.351815 -0.331875 -0.328833 -0.325361 -0.316540 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6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 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1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.03664 0.96005 1.01801 0.76879 1.04448 0.76715 0.39625 0.82651 0.03373 0.01223 0.02957 1.13253 0.85914 0.97740 0.85538 1.29364 1.06008 1.02051 0.41098 0.24298 0.35255 1.13252 0.85917 0.97605 0.85059 1.26481 1.04521 1.07171 0.40741 0.24298 0.37969 1.15908 0.83122 0.81674 0.72461 0.97483 0.97760 1.18184 0.17681 0.12463 0.44109 1.15921 0.83097 0.82324 0.75097 0.98026 0.98420 1.11810 0.15406 0.11178 0.41842 1.17434 0.81401 0.73396 0.59905 0.90182 0.78755 0.91577 0.06328 0.02542 0.17362 1.17425 0.81412 0.72270 0.70606 0.85547 0.95326 0.87310 0.07299 0.26973 0.12906 1.17452 0.81401 0.78827 0.27203 0.88923 0.84296 0.75376 0.08973 0.08913 0.14581 1.17449 0.81437 0.79316 0.12158 0.84853 0.85824 0.78758 0.14975 0.08616 0.15621 1.17442 0.81396 0.75729 0.39535 0.88818 0.89183 0.79535 -0.11843 -0.20327 0.11144 1.17437 0.81413 0.76372 0.30468 0.78410 0.95681 0.83631 -0.11165 -0.17623 0.17600 1.17438 0.81398 0.75261 0.55046 0.89504 0.90712 0.81523 0.08761 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 I O O N N 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 0.106586 -0.205196 -0.230125 -0.408456 -0.331205 -0.188803 -0.570745 0.140543 0.209934 0.493860 0.477765 -0.347597 -0.395296 -0.350993 -0.347815 -0.337019 -0.212789 -0.183779 -0.222359 -0.222832 -0.242796 0.281191 0.232429 0.255660 0.351377 0.267620 0.244950 0.275141 0.277843 0.237683 0.254948 0.229415 0.229921 0.230943 0.00000 7.67543637e-01 -7.16534346e-01 2.05297038e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9509 -1.8212 0.5218 2.7194 -121.8868 -141.3485 -139.6156 -6.3818 8.3529 -9.5578 12.3968 -7.0649 -5.3320 -6.3818 8.3529 -9.5578 -310.8746 -117.7943 47.3677 -63.2855 -72.3688 38.7424 -72.8041 -43.4261 9.5102 8.7270 -11847.0105 -2111.9643 -478.4846 -849.0501 565.1211 -682.5317 45.5055 231.6700 132.0480 -2334.3637 -2371.7625 -439.5940 -88.7113 86.8595 -241.3369 0 -887.7843912 5.582E-9 4.813E-5 9.2167336,-5.2525522,-3.9641814,-4.7446986,6.2101797,-7.1060098 C01 [X(C16H13I1N2O2)] 0.7675436 -0.7165343 0.205297 @ -0.000003663 -0.000004510 -0.000002026 -0.000024826 -0.000119934 -0.000009102 -0.000033230 0.000043831 0.000032167 -0.000036432 0.000045404 0.000043196 0.000067071 -0.000157204 -0.000023794 -0.000078876 0.000013586 0.000121451 0.000135930 0.000010981 -0.000146830 -0.000045229 0.000256879 -0.000006822 0.000118998 -0.000015864 -0.000032929 -0.000032359 -0.000039023 0.000072712 -0.000105250 0.000031706 -0.000004718 0.000003019 0.000014272 -0.000003599 -0.000000010 0.000022634 -0.000019715 0.000019196 0.000015017 0.000009072 -0.000003075 -0.000011794 -0.000009729 0.000000449 -0.000025791 0.000008868 0.000005740 0.000018697 -0.000006937 -0.000035150 -0.000008704 -0.000013303 0.000003098 0.000011829 -0.000014489 0.000004979 -0.000007914 0.000007334 0.000047133 -0.000001432 0.000011403 0.000031620 -0.000031601 0.000004787 -0.000009164 -0.000031211 -0.000007117 -0.000034112 -0.000002852 0.000003430 -0.000040587 -0.000021503 -0.000027355 0.000013798 -0.000015656 0.000013627 0.000008710 0.000010805 -0.000007048 0.000019756 -0.000003139 -0.000003335 0.000009108 -0.000001548 0.000010692 -0.000010303 0.000001264 -0.000005600 -0.000008749 -0.000001119 0.000002741 0.000000039 0.000018116 -0.000002819 -0.000000352 -0.000014792 0.000001578 0.000012723 0.000000567 0.000004211 379.0878699999998 AuxInfo=1/0/N:21,19,20,17,13,18,14,15,12,7,10,16,11,6,8,9,1,4,5,2,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,20.1,21.1/rA:34IO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s3s4s5;s7;s5;s10;s10;s11;s11;s1s12;s13;s16s17;s14;s15;s19s20;s6;s7;s7;s4;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000271788 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H13IN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 379.0878699999998 0 1 AuxInfo=1/0/N:21,19,20,17,13,18,14,15,12,7,10,16,11,6,8,9,1,4,5,2,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,20.1,21.1/rA:34IO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s3s4s5;s7;s5;s10;s10;s11;s11;s1s12;s13;s16s17;s14;s15;s19s20;s6;s7;s7;s4;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27506.inp" -scrdir="/scratch/" chk=000271788-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271788 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 34 127 16 16 14 14 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 1 126.9004000 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 0 0 2 2 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 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| 0.000279 0.000067 0.103721 0.029602 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.134450e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1474.7675217532 237 551 237 73 73 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 0 379.0878699999998 AuxInfo=1/0/N:21,19,20,17,13,18,14,15,12,7,10,16,11,6,8,9,1,4,5,2,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,20.1,21.1/rA:34IO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s3s4s5;s7;s5;s10;s10;s11;s11;s1s12;s13;s16s17;s14;s15;s19s20;s6;s7;s7;s4;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.602809 0.000000 7.206449 4.743647 0.000000 5.899940 3.554835 2.365855 0.000000 7.946286 2.396950 2.422712 2.270384 0.000000 6.350251 2.483019 3.597702 1.462626 2.380813 0.000000 5.637326 3.084717 4.678158 2.542939 3.527825 1.557785 0.000000 7.708297 1.255071 3.566503 2.337550 1.412299 1.542271 2.562525 0.000000 6.932524 3.581907 1.251352 1.385034 1.459184 2.388747 3.550908 2.362169 0.000000 4.444413 4.507365 5.377601 3.124402 4.756520 2.546536 1.520509 3.912809 4.404492 0.000000 9.231526 3.026507 3.012209 3.657410 1.442287 3.787036 4.833678 2.538319 2.559098 6.144813 0.000000 3.100979 5.574297 5.381415 3.452987 5.331719 3.439495 2.550859 4.799005 4.663000 1.419994 6.693050 0.000000 4.966169 5.095500 6.435631 4.090161 5.699416 3.329150 2.555227 4.687883 5.426420 1.418792 7.095853 2.445323 0.000000 10.391753 2.979493 4.323448 4.699207 2.472699 4.493126 5.535458 3.032605 3.779625 6.924387 1.418120 7.676062 7.705589 0.000000 9.495326 4.335915 2.949188 4.335686 2.478418 4.799660 5.727832 3.752806 3.037064 6.959024 1.417811 7.263319 8.053194 2.458975 0.000000 2.155946 6.865868 6.429940 4.574299 6.619675 4.647272 3.845781 6.094714 5.827066 2.451129 8.005273 1.412006 2.810244 8.993858 8.554903 0.000000 4.431924 6.488277 7.333394 5.074276 6.920639 4.571274 3.853006 6.011444 6.454350 2.457657 8.345548 2.823626 1.411170 9.021282 9.233340 2.430187 0.000000 3.102511 7.275684 7.342928 5.291237 7.334132 5.130650 4.374347 6.628905 6.640482 2.854344 8.762567 2.461796 2.456034 9.614780 9.470681 1.411286 1.415380 0.000000 11.642116 4.266255 5.276330 6.010676 3.761304 5.887820 6.876652 4.420342 4.961333 8.289792 2.444288 8.994250 9.101353 1.410884 2.827801 10.328482 10.423343 10.996016 0.000000 10.856667 5.298227 4.229908 5.732212 3.764652 6.123609 7.033471 4.939531 4.424438 8.320128 2.443421 8.648888 9.396445 2.826493 1.411016 9.952586 10.606844 10.871971 2.440866 0.000000 11.861660 5.279424 5.247452 6.452225 4.272626 6.590302 7.538704 5.217877 5.230376 8.917005 2.830357 9.434448 9.871750 2.453757 2.454554 10.768169 11.152907 11.575346 1.413498 1.413448 0.000000 6.687244 2.829136 4.257444 2.131280 3.097131 1.108371 2.181753 2.165251 3.110780 2.762848 4.437036 3.835485 3.057831 4.930483 5.567747 4.828861 4.246806 5.017838 6.339942 6.843147 7.180744 0.000000 5.571305 3.343284 4.499936 2.759399 3.469909 2.176321 1.104942 2.788086 3.489699 2.176753 4.639081 2.687886 3.439821 5.476949 5.325063 4.084932 4.614762 4.888023 6.724664 6.605658 7.222954 3.085291 0.000000 6.486432 2.766711 5.517422 3.442016 3.957961 2.153965 1.105427 2.724456 4.319680 2.178878 5.127932 3.406116 2.742026 5.572092 6.161180 4.587868 4.125542 4.895319 6.885273 7.369442 7.691521 2.493742 1.784522 0.000000 5.129697 4.519540 2.678893 1.018563 3.243673 2.207708 2.967018 3.331363 2.102154 3.047606 4.578741 3.048567 3.964729 5.669245 5.109372 3.958355 4.701544 4.711453 6.954386 6.508217 7.321320 2.637022 3.207693 3.975288 0.000000 3.161510 5.582412 4.876141 3.309818 5.028585 3.561260 2.754239 4.725248 4.293954 2.181000 6.291868 1.095118 3.439009 7.392623 6.677384 2.181377 3.918636 3.451857 8.636720 8.039629 8.930493 4.219717 2.462700 3.714633 2.952923 0.000000 6.062831 4.697109 6.774188 4.413550 5.698170 3.367530 2.760874 4.520324 5.665964 2.180288 7.030364 3.440138 1.096747 7.444424 8.127451 3.906922 2.175722 3.446535 8.831333 9.411201 9.732045 2.874169 3.775423 2.557292 4.486007 4.346912 0.000000 10.412549 2.389318 4.828715 4.713005 2.698379 4.215779 5.253818 2.754628 4.066953 6.630987 2.181867 7.551732 7.242703 1.091815 3.448425 8.838697 8.580254 9.314159 2.176007 3.918243 3.442620 4.460903 5.380150 5.126646 5.700595 7.418091 6.845773 0.000000 8.773059 4.832267 2.354387 4.046215 2.707411 4.778759 5.617296 4.034246 2.745596 6.702376 2.181243 6.798653 7.888548 3.448211 1.091727 8.036007 8.973954 9.052683 3.919429 2.176866 3.443610 5.631841 5.118936 6.218302 4.665260 6.110860 8.109431 4.351115 0.000000 5.272617 7.121903 8.232679 5.954729 7.733663 5.362166 4.732010 6.750680 7.331109 3.449950 9.146757 3.918890 2.178450 9.720185 10.111269 3.421494 1.095291 2.170905 11.126897 11.468170 11.937767 4.865409 5.572983 4.840436 5.605205 5.013857 2.507470 9.189170 9.910092 0.000000 3.173718 8.351669 8.236719 6.270364 8.370328 6.184575 5.467762 7.696523 7.608985 3.947785 9.801475 3.454011 3.447396 10.668823 10.480688 2.184878 2.183960 1.093445 12.051666 11.887256 12.617438 6.018739 5.962197 5.969615 5.610753 4.356728 4.349447 10.366889 10.024055 2.503691 0.000000 12.542272 4.711948 6.287566 6.861720 4.637853 6.587694 7.556897 5.088536 5.902486 8.987546 3.433640 9.797754 9.694176 2.167753 3.923194 11.128182 11.039539 11.712117 1.095413 3.436510 2.180228 6.926404 7.481387 7.434151 7.824565 9.509358 9.316132 2.495737 5.014821 11.675367 12.771559 0.000000 11.218538 6.307756 4.670675 6.423536 4.642908 6.960370 7.810579 5.878148 5.085785 9.038094 3.432679 9.228227 10.183807 3.921865 2.167471 10.501198 11.347056 11.504620 3.436336 1.095392 2.179906 7.732433 7.291330 8.220306 7.108297 8.527151 10.278108 5.013618 2.496504 12.249775 12.494674 4.346448 0.000000 12.902214 6.278241 6.243253 7.540877 5.367962 7.680535 8.607290 6.290498 6.301442 9.998643 3.925694 10.508039 10.953572 3.445801 3.446387 11.845944 12.242238 12.665996 2.181715 2.181651 1.095337 8.258306 8.266435 8.728132 8.398251 9.979863 10.795408 4.347109 4.347963 13.022499 13.708796 2.516306 2.515816 0.000000 C16H13IN2O2 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 0 379.0878699999998 AuxInfo=1/0/N:21,19,20,17,13,18,14,15,12,7,10,16,11,6,8,9,1,4,5,2,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,20.1,21.1/rA:34IO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s3s4s5;s7;s5;s10;s10;s11;s11;s1s12;s13;s16s17;s14;s15;s19s20;s6;s7;s7;s4;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5283519 0.0748588 0.0674040 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= 11476 NPrTT= 58776 LenC2= 9887 LenP2D= 31875. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 9.34D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -887.380084624415 -887.008387501632 0.371697122783 -887.556501206613 -0.548113704981 -887.771769059613 -0.215267853000 -887.777915479210 -0.006146419596 -887.783307120563 -0.005391641354 -887.784247691955 -0.000940571392 -887.784313347677 -0.000065655723 -887.784334843559 -0.000021495882 -887.784336810785 -0.000001967225 -887.784337073658 -0.000000262874 -887.784337085667 -0.000000012009 -887.784337090771 -0.000000005103 -887.784337091118 -0.000000000347 -887.784337091178 -0.000000000060 -887.784337091205 -0.000000000027 -887.784337091 16 8.754931671301e+02 -5.011704481620e+03 1.773659455646e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 190357 IEndB= 190357 NGot= 402653184 MDV= 402535874 LenX= 402535874 LenY= 402479264 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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= 402652603 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 5.26D+02 8.39D+00. AX will form 105 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.61D+02 2.18D+00. 102 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 8.21D-01 1.19D-01. 102 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 5.71D-04 1.63D-03. 90 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 8.33D-08 2.51D-05. 14 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 5.55D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.91D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 518 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.904 3.899 233.112 -23.293 8.458 101.862 470.510 28.527 511.409 -53.999 10.052 175.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3739.100S 2018-03-15T12:12:03.000+01:00 -18.77150 -18.76137 -14.07516 -14.05090 -10.05361 -10.03332 -9.98340 -9.97230 -9.96148 -9.94605 -9.93580 -9.93558 -9.93455 -9.93380 -9.93059 -9.91161 -9.91130 -9.91116 -9.91064 -9.91021 -1.00157 -0.97545 -0.91396 -0.86196 -0.81124 -0.77823 -0.74785 -0.71271 -0.70242 -0.68913 -0.68229 -0.64318 -0.62977 -0.60716 -0.58565 -0.56859 -0.54915 -0.54262 -0.52941 -0.49141 -0.48450 -0.47947 -0.46100 -0.44389 -0.44151 -0.43049 -0.41845 -0.40796 -0.39799 -0.39273 -0.38973 -0.38443 -0.38265 -0.37927 -0.37222 -0.36555 -0.35395 -0.35181 -0.33186 -0.32883 -0.32536 -0.31654 -0.31162 -0.27710 -0.27541 -0.25503 -0.24945 -0.24636 -0.24169 -0.23048 -0.22911 -0.22514 -0.21496 -0.07950 -0.07761 -0.06718 -0.06248 -0.04702 -0.04065 0.00209 0.02313 0.03342 0.04138 0.06330 0.06728 0.07713 0.08265 0.09169 0.09513 0.09784 0.10473 0.11145 0.11735 0.12925 0.13104 0.13659 0.14133 0.14271 0.14628 0.15874 0.16332 0.16597 0.17579 0.18842 0.19098 0.20236 0.21801 0.22289 0.22580 0.22877 0.23241 0.24347 0.25089 0.26196 0.27241 0.27541 0.27955 0.28420 0.28960 0.29778 0.31089 0.31700 0.32216 0.32771 0.32851 0.33851 0.34061 0.34562 0.34655 0.35626 0.35842 0.35913 0.37061 0.37667 0.37987 0.38332 0.38485 0.39262 0.39496 0.39968 0.41100 0.41246 0.41993 0.42153 0.43609 0.43751 0.44696 0.45341 0.45749 0.46395 0.47420 0.48629 0.49489 0.49989 0.51100 0.52777 0.53562 0.56031 0.56662 0.57962 0.59791 0.60050 0.61175 0.61787 0.62033 0.63020 0.65458 0.66294 0.67215 0.67575 0.68997 0.70716 0.72570 0.75321 0.77380 0.78121 0.78685 0.81017 0.81926 0.84707 0.85771 0.87729 0.89612 0.90241 0.90539 0.91911 0.92374 0.93150 0.93494 0.96291 0.96945 0.98036 1.00253 1.00839 1.02245 1.04030 1.04881 1.06397 1.09537 1.11799 1.12495 1.15548 1.18727 1.19481 1.21495 1.24244 1.27230 1.29037 1.32159 1.37511 1.40631 1.44998 1.48457 1.51575 1.65659 1.68791 12.92203 22.26740 22.29892 22.37774 22.43019 22.51125 22.52828 22.54059 22.55264 22.58896 22.62519 22.62712 22.64698 22.66152 22.67359 22.75311 22.76696 31.45756 31.50626 41.52883 41.53706 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 I O O N N 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 0.106591 -0.205138 -0.230097 -0.408527 -0.331126 -0.188650 -0.570904 0.140438 0.209922 0.493809 0.477767 -0.347680 -0.395246 -0.351029 -0.347768 -0.336976 -0.212860 -0.183735 -0.222322 -0.222844 -0.242812 0.281171 0.232469 0.255688 0.351365 0.267638 0.244955 0.275173 0.277804 0.237726 0.254930 0.229413 0.229915 0.230942 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 I O O N N C C C C C C C C C C C C C C C C 0.106591 -0.205138 -0.230097 -0.057162 -0.331126 0.092520 -0.082747 0.140438 0.209922 0.493809 0.477767 -0.080043 -0.150290 -0.075856 -0.069964 -0.336976 0.024866 0.071195 0.007091 0.007070 -0.011870 0.00000 -5.88152988e-01 8.85864026e-01 1.19343253e-01 3.04904040e+02 3.89865219e+00 2.33112204e+02 -2.32933822e+01 8.45817524e+00 1.01862288e+02 -6.7268 -5.1822 -1.6980 -0.0005 -0.0004 -0.0002 11.2849 16.3940 31.7251 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 11.0427 16.3456 31.6715 39.1565 75.8039 84.6519 117.7357 135.6176 148.4485 178.0844 194.8511 217.2128 252.8164 279.3396 296.9929 358.3732 365.8945 402.6512 410.3587 436.4251 445.0869 496.5078 501.9365 521.6789 565.2123 594.3173 612.2554 625.1661 641.7804 653.1885 683.5694 691.4703 695.2472 709.7772 751.8323 768.6816 792.0465 836.6530 843.4454 874.0010 906.5324 914.5777 917.4287 954.1115 970.1304 980.8199 984.7922 989.8223 992.7368 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