Gaussian 09 GINC-KIMIK2068 CBGUSER 000291480 EM64L-G09RevD.01 9-Apr-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 441.1556699999998 0 1 AuxInfo=1/0/N:18,17,16,24,22,23,19,20,14,11,12,10,9,15,21,13,8,1,7,5,6,3,4,2/E:(5,6)(7,8)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:42ISO1O1OO1NC3C3C3CC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s8;s8;s7;;s1s9s12;s10s12;s2;s9;s10;s12;s15;s15;s5s6s11;s19;s20;s22s23;s11;s11;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20240.inp" -scrdir="/scratch/" chk=000291480.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 000291480 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 42 127 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 22 22 23 23 24 13 3 4 7 15 21 42 21 8 11 9 10 13 16 14 17 21 25 26 13 14 18 27 19 20 28 29 30 31 32 33 34 35 36 22 37 23 38 24 39 24 40 41 2.1185 1.4499 1.4514 1.7332 1.7184 1.3771 0.9937 1.208 1.4422 1.4692 1.4179 1.418 1.4039 1.4888 1.3987 1.49 1.5206 1.1259 1.118 1.4008 1.4025 1.4907 1.0894 1.3991 1.4007 1.1024 1.1025 1.1015 1.096 1.0971 1.1136 1.1029 1.103 1.0974 1.3987 1.1 1.3964 1.097 1.3982 1.0894 1.4005 1.089 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 3 3 3 4 4 7 21 2 2 8 7 7 9 8 8 13 8 8 14 7 7 7 21 21 25 13 13 14 1 1 9 10 10 12 2 2 19 9 9 9 28 28 29 10 10 10 31 31 32 12 12 12 34 34 35 15 15 22 15 15 23 5 5 6 19 19 24 20 20 24 22 22 23 2 2 2 2 2 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 7 15 7 15 15 42 8 11 11 9 10 10 13 16 16 14 17 17 21 25 26 25 26 26 14 18 18 9 12 12 12 27 27 19 20 20 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 22 37 37 23 38 38 6 11 11 24 39 39 24 40 40 23 41 41 118.5908 108.6152 109.473 103.4074 111.4932 104.0685 113.1441 120.5369 118.7617 116.6073 118.9432 120.6264 120.4304 118.3343 121.5644 120.0991 119.1238 121.7165 119.1439 109.5049 111.6772 112.2791 107.2729 109.2642 106.6747 118.5358 122.3433 119.1209 119.473 118.441 122.0856 121.4841 119.2802 119.2339 120.2368 119.5567 120.2052 111.187 111.6747 113.9636 106.9134 106.4157 106.2503 113.0863 113.0515 109.7637 107.1632 106.8791 106.5051 111.4506 111.3668 112.9877 106.6204 107.0558 107.0081 119.8236 120.5225 119.6504 119.9436 120.0723 119.9838 119.6145 108.5036 131.8677 119.9461 119.7881 120.2657 119.8445 120.0355 120.12 120.2366 119.9347 119.8286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 D93 D94 D95 D96 3 3 4 4 15 15 3 3 4 4 7 7 42 42 2 2 11 11 2 2 2 8 8 8 7 7 10 10 7 7 9 9 8 8 16 16 8 8 8 13 13 13 8 8 17 17 8 8 8 14 14 14 7 7 25 25 26 26 14 14 18 18 13 13 18 18 13 13 13 14 14 14 2 2 20 20 2 2 19 19 15 15 37 37 15 15 38 38 19 19 39 39 20 20 40 40 2 2 2 2 2 2 2 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 7 7 7 7 7 7 15 15 15 15 15 15 21 21 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 21 21 21 21 21 21 13 13 13 13 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 8 11 8 11 8 11 19 20 19 20 19 20 6 11 9 10 9 10 21 25 26 21 25 26 13 16 13 16 14 17 14 17 1 12 1 12 28 29 30 28 29 30 12 27 12 27 31 32 33 31 32 33 5 6 5 6 5 6 1 9 1 9 10 27 10 27 34 35 36 34 35 36 22 37 22 37 23 38 23 38 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 41 -35.4609 121.0261 -162.2884 -5.8013 81.0937 -122.4192 -174.2794 5.3096 -41.0632 138.5257 69.7662 -110.6448 -0.7337 178.0528 -102.1864 77.7887 100.8404 -79.1845 97.4822 -21.1881 -140.9592 -105.1195 136.2102 16.4391 179.1848 -0.2748 -0.7904 179.75 -179.7546 -1.2165 0.2202 178.7583 -178.8833 0.9137 0.5844 -179.6185 114.0062 -126.6658 -6.2564 -65.444 53.884 174.2935 0.265 179.769 -178.3112 1.1929 50.2376 172.2435 -69.0072 -131.2246 -9.2187 109.5306 154.6405 -26.7762 -83.9927 94.5906 31.2837 -150.133 179.352 -0.4471 -0.6029 179.598 -0.1588 -179.663 179.7977 0.2934 -58.6953 60.2331 -179.2923 121.35 -119.7216 0.753 179.3642 -1.3224 -0.2221 179.0913 -179.4201 0.3931 0.169 179.9822 0.1076 179.9978 -179.2119 0.6784 -0.0012 179.9952 -179.8146 0.1818 0.0598 -179.9912 -179.8299 0.1191 -0.1131 179.9378 179.8905 -0.0586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 252 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 42 42 42 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= 16836 NPrTT= 84387 LenC2= 15160 LenP2D= 47409. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 285 RedAO= T EigKep= 3.09D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00172 0.00581 0.00792 0.00901 0.00947 0.01114 0.01447 0.01529 0.01595 0.01660 0.01735 0.01872 0.01949 0.01988 0.02030 0.02069 0.02081 0.02089 0.02097 0.02106 0.02110 0.02111 0.02111 0.02124 0.02224 0.02330 0.03806 0.05206 0.05327 0.06583 0.07097 0.07247 0.07298 0.07376 0.07432 0.07447 0.09741 0.10071 0.11414 0.11977 0.13280 0.13342 0.13616 0.15418 0.15872 0.15959 0.15991 0.15996 0.15998 0.16000 0.16001 0.16001 0.16002 0.16006 0.16026 0.16027 0.16156 0.16282 0.16367 0.18261 0.19336 0.21624 0.22003 0.22065 0.22474 0.23330 0.24038 0.24759 0.24911 0.25009 0.25021 0.25322 0.25373 0.25798 0.26921 0.27452 0.28055 0.30623 0.31059 0.31659 0.32105 0.32314 0.33326 0.33362 0.33383 0.33404 0.33417 0.33444 0.33533 0.33744 0.33983 0.34018 0.34097 0.34220 0.34666 0.34824 0.34891 0.34910 0.34995 0.37703 0.39241 0.39980 0.41530 0.41907 0.42822 0.43801 0.45007 0.45544 0.45577 0.45760 0.45961 0.46418 0.47583 0.49114 0.49569 0.51694 0.57240 0.95301 0.99066 RFO step: Lambda=-1.26305140D-07. 1 2 0.00107346 0.00000058 0.00000029 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D92 D93 D94 D95 D96 4.10656 3.08614 3.09063 3.71808 3.56718 2.64346 1.88139 2.35821 2.70928 2.76958 2.72056 2.70805 2.68095 2.85968 2.66392 2.86891 2.89024 2.10643 2.08378 2.68153 2.67994 2.86030 2.07135 2.65363 2.65254 2.09063 2.08894 2.07674 2.08906 2.08382 2.08751 2.08980 2.08986 2.08357 2.67232 2.06822 2.67325 2.06849 2.67570 2.06890 2.67353 2.06903 2.07010 2.09345 1.95693 1.86310 1.81180 1.91874 1.79851 1.91592 1.99587 1.91812 2.12068 2.03953 2.13262 2.11103 2.05200 2.10105 2.12990 2.06283 2.13752 2.08244 1.94795 1.93690 1.95366 1.84404 1.89619 1.88050 2.04168 2.15527 2.08622 2.07255 2.06095 2.14967 2.14891 2.07344 2.06064 2.06970 2.03893 2.17423 1.93659 1.93260 1.92764 1.86130 1.89860 1.90552 1.96762 1.92742 1.93220 1.87120 1.88220 1.87986 1.94396 1.94239 1.93557 1.85884 1.89074 1.88947 2.04267 2.11639 2.12355 2.04706 2.10036 2.13576 2.13960 1.91282 2.23003 2.10098 2.08292 2.09926 2.09683 2.08666 2.09970 2.10458 2.08958 2.08902 -0.35760 2.09822 -2.64233 -0.18652 1.63951 -2.18787 -3.13804 -0.02264 -0.84153 2.27387 1.08115 -2.08664 -0.03258 3.07076 -1.79514 1.34674 2.11964 -1.02167 1.80769 -0.24416 -2.34584 -2.07713 2.15420 0.05252 -3.14076 -0.02176 0.00056 3.11955 3.12339 -0.04882 -0.01791 3.09307 -3.12264 0.01326 0.04195 -3.10534 2.00532 -2.21446 -0.10154 -1.15991 0.90350 3.01643 0.02307 -3.14032 -3.08890 0.03090 1.12324 -3.06729 -0.98688 -2.04930 0.04336 2.12376 2.78969 -0.39267 -1.38649 1.71434 0.62726 -2.55510 3.12710 -0.00883 -0.00803 3.13923 -0.01004 -3.12999 3.12535 0.00540 -1.02483 1.04662 -3.13203 2.12339 -2.08835 0.01619 3.10804 -0.06944 -0.00516 3.10055 -3.10886 0.02828 0.00479 -3.14125 0.00092 3.13555 -3.10464 0.03000 -0.00016 3.14028 -3.13720 0.00324 0.00339 -3.14124 -3.13118 0.00737 -0.00378 3.14085 3.13897 0.00042 0.00001 0.00012 0.00010 0.00004 -0.00007 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00006 -0.00001 -0.00003 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00007 -0.00007 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 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0.00005 -0.00003 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00007 0.00005 0.00002 0.00003 -0.00005 -0.00004 0.00003 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00087 -0.00044 -0.00089 -0.00046 -0.00069 -0.00026 0.00168 0.00158 0.00165 0.00155 0.00114 0.00104 -0.00007 -0.00015 0.00003 -0.00019 -0.00062 -0.00083 0.00070 0.00097 0.00086 0.00139 0.00165 0.00154 -0.00011 0.00021 0.00010 0.00042 0.00027 0.00031 0.00005 0.00009 0.00014 -0.00017 -0.00018 -0.00049 -0.00045 -0.00041 -0.00034 -0.00012 -0.00008 -0.00001 -0.00015 -0.00017 -0.00019 -0.00021 0.00037 0.00034 0.00045 0.00041 0.00039 0.00049 -0.00036 -0.00045 -0.00067 -0.00077 -0.00045 -0.00054 -0.00023 0.00008 -0.00008 0.00023 0.00009 0.00011 -0.00006 -0.00003 -0.00062 -0.00062 -0.00058 -0.00046 -0.00046 -0.00043 -0.00014 0.00008 -0.00004 0.00019 0.00001 -0.00012 -0.00010 -0.00023 0.00014 0.00013 -0.00008 -0.00009 0.00014 0.00002 0.00026 0.00015 -0.00011 -0.00004 -0.00010 -0.00003 -0.00004 -0.00011 0.00007 0.00001 4.10669 3.08634 3.09086 3.71753 3.56666 2.64348 1.88140 2.35822 2.70941 2.76965 2.72050 2.70797 2.68097 2.85968 2.66395 2.86891 2.89014 2.10646 2.08377 2.68150 2.67996 2.86031 2.07134 2.65369 2.65252 2.09064 2.08891 2.07673 2.08908 2.08380 2.08750 2.08980 2.08985 2.08356 2.67228 2.06824 2.67327 2.06848 2.67572 2.06890 2.67350 2.06903 2.07010 2.09335 1.95752 1.86319 1.81147 1.91879 1.79817 1.91587 1.99620 1.91831 2.12058 2.03973 2.13234 2.11111 2.05192 2.10107 2.12997 2.06283 2.13745 2.08250 1.94787 1.93671 1.95369 1.84396 1.89634 1.88067 2.04167 2.15528 2.08622 2.07255 2.06090 2.14972 2.14887 2.07345 2.06067 2.06949 2.03917 2.17419 1.93653 1.93265 1.92769 1.86134 1.89852 1.90553 1.96746 1.92745 1.93229 1.87125 1.88217 1.87989 1.94394 1.94240 1.93557 1.85885 1.89073 1.88949 2.04270 2.11632 2.12360 2.04707 2.10039 2.13572 2.13956 1.91285 2.23004 2.10097 2.08296 2.09924 2.09683 2.08665 2.09971 2.10459 2.08956 2.08902 -0.35847 2.09778 -2.64322 -0.18697 1.63881 -2.18812 -3.13635 -0.02106 -0.83988 2.27542 1.08229 -2.08560 -0.03265 3.07061 -1.79511 1.34655 2.11902 -1.02250 1.80840 -0.24319 -2.34498 -2.07574 2.15585 0.05406 -3.14086 -0.02155 0.00066 3.11997 3.12365 -0.04851 -0.01787 3.09316 -3.12250 0.01309 0.04177 -3.10583 2.00487 -2.21487 -0.10188 -1.16002 0.90343 3.01642 0.02292 -3.14049 -3.08909 0.03068 1.12360 -3.06695 -0.98644 -2.04889 0.04374 2.12425 2.78933 -0.39312 -1.38716 1.71357 0.62681 -2.55564 3.12687 -0.00876 -0.00810 3.13946 -0.00995 -3.12987 3.12529 0.00537 -1.02545 1.04600 -3.13262 2.12293 -2.08881 0.01576 3.10790 -0.06936 -0.00520 3.10073 -3.10886 0.02816 0.00469 -3.14148 0.00106 3.13568 -3.10472 0.02991 -0.00002 3.14031 -3.13694 0.00339 0.00329 -3.14128 -3.13127 0.00735 -0.00382 3.14074 3.13904 0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000018 0.004919 0.001074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.983786e-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 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 22 22 23 23 24 13 3 4 7 15 21 42 21 8 11 9 10 13 16 14 17 21 25 26 13 14 18 27 19 20 28 29 30 31 32 33 34 35 36 22 37 23 38 24 39 24 40 41 2.1731 1.6331 1.6355 1.9675 1.8877 1.3989 0.9956 1.2479 1.4337 1.4656 1.4397 1.433 1.4187 1.5133 1.4097 1.5182 1.5294 1.1147 1.1027 1.419 1.4182 1.5136 1.0961 1.4042 1.4037 1.1063 1.1054 1.099 1.1055 1.1027 1.1047 1.1059 1.1059 1.1026 1.4141 1.0945 1.4146 1.0946 1.4159 1.0948 1.4148 1.0949 1.0955 -DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 3 3 3 4 4 7 21 2 2 8 7 7 9 8 8 13 8 8 14 7 7 7 21 21 25 13 13 14 1 1 9 10 10 12 2 2 19 9 9 9 28 28 29 10 10 10 31 31 32 12 12 12 34 34 35 15 15 22 15 15 23 5 5 6 19 19 24 20 20 24 22 22 23 2 2 2 2 2 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 7 15 7 15 15 42 8 11 11 9 10 10 13 16 16 14 17 17 21 25 26 25 26 26 14 18 18 9 12 12 12 27 27 19 20 20 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 22 37 37 23 38 38 6 11 11 24 39 39 24 40 40 23 41 41 119.946 112.124 106.7475 103.8082 109.9358 103.0472 109.774 114.3547 109.9 121.5059 116.8562 122.1904 120.9534 117.571 120.3814 122.0344 118.1914 122.4706 119.3151 111.6091 110.9761 111.9366 105.6557 108.6436 107.745 116.9796 123.4878 119.5315 118.7483 118.084 123.1669 123.1235 118.7995 118.0657 118.5848 116.8223 124.5742 110.9584 110.73 110.4454 106.6449 108.782 109.1784 112.7362 110.4331 110.7067 107.2117 107.8421 107.7083 111.381 111.291 110.8998 106.5039 108.3314 108.2589 117.0364 121.2602 121.6704 117.2876 120.3416 122.3702 122.5899 109.5964 127.7716 120.3776 119.3424 120.2788 120.1396 119.5566 120.3038 120.5837 119.7241 119.692 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D91 D92 D93 D94 D95 3 3 4 4 15 15 3 3 4 4 7 7 42 42 2 2 11 11 2 2 2 8 8 8 7 7 10 10 7 7 9 9 8 8 16 16 8 8 8 13 13 13 8 8 17 17 8 8 8 14 14 14 7 7 25 25 26 26 14 14 18 18 13 13 18 18 13 13 13 14 14 14 2 2 20 20 2 2 19 19 15 15 37 37 15 15 38 38 19 19 39 39 20 20 40 2 2 2 2 2 2 2 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 7 7 7 7 7 7 15 15 15 15 15 15 21 21 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 21 21 21 21 21 21 13 13 13 13 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 8 11 8 11 8 11 19 20 19 20 19 20 6 11 9 10 9 10 21 25 26 21 25 26 13 16 13 16 14 17 14 17 1 12 1 12 28 29 30 28 29 30 12 27 12 27 31 32 33 31 32 33 5 6 5 6 5 6 1 9 1 9 10 27 10 27 34 35 36 34 35 36 22 37 22 37 23 38 23 38 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 -20.4888 120.2189 -151.3944 -10.6867 93.9368 -125.3555 -179.7962 -1.2971 -48.216 130.2831 61.9454 -119.5555 -1.8669 175.9418 -102.8537 77.1625 121.4466 -58.5372 103.5733 -13.9895 -134.4068 -119.0109 123.4264 3.0091 -179.952 -1.2468 0.032 178.7373 178.9569 -2.7972 -1.0262 177.2196 -178.9139 0.7597 2.4037 -177.9228 114.8961 -126.8792 -5.8177 -66.4577 51.7669 172.8284 1.3217 -179.9269 -176.9811 1.7703 64.3567 -175.7428 -56.5442 -117.4164 2.4842 121.6827 159.8374 -22.4985 -79.4398 98.2244 35.9394 -146.3964 179.1694 -0.5062 -0.4598 179.8646 -0.575 -179.3351 179.0696 0.3095 -58.7186 59.9666 -179.4523 121.6611 -119.6536 0.9274 178.0775 -3.9785 -0.2958 177.6482 -178.1248 1.6202 0.2745 -179.9804 0.0525 179.6538 -177.8825 1.7189 -0.009 179.925 -179.7485 0.1855 0.1944 -179.9798 -179.4032 0.4225 -0.2167 179.9575 179.8497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 441.1556699999998 AuxInfo=1/0/N:18,17,16,24,22,23,19,20,14,11,12,10,9,15,21,13,8,1,7,5,6,3,4,2/E:(5,6)(7,8)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:42ISO1O1OO1NC3C3C3CC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s8;s8;s7;;s1s9s12;s10s12;s2;s9;s10;s12;s15;s15;s5s6s11;s19;s20;s22s23;s11;s11;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.582179 0.000000 6.802088 1.449862 0.000000 7.805318 1.451395 2.494534 0.000000 7.056502 4.852291 6.001878 4.577384 0.000000 6.403876 3.698790 5.075465 3.591649 2.235984 0.000000 5.519115 1.733225 2.590459 2.505437 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2.9458 -163.3264 -142.4533 -165.8125 1.3946 16.6566 1.3999 -6.1290 14.7441 -8.6151 1.3946 16.6566 1.3999 122.4437 47.0981 -0.6539 64.0059 -35.1700 7.2089 60.7874 -23.3666 -16.7208 -13.1250 -5640.7795 -3317.3938 -2506.0007 -367.3781 633.0048 -391.5860 -3.9367 577.5680 -128.1908 -1495.2532 -1327.1595 -927.4953 -16.5563 257.8188 -197.7698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 441.1556699999998 AuxInfo=1/0/N:18,17,16,24,22,23,19,20,14,11,12,10,9,15,21,13,8,1,7,5,6,3,4,2/E:(5,6)(7,8)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:42ISO1O1OO1NC3C3C3CC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s8;s8;s7;;s1s9s12;s10s12;s2;s9;s10;s12;s15;s15;s5s6s11;s19;s20;s22s23;s11;s11;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.670326 0.000000 6.714810 1.633117 0.000000 8.132695 1.635492 2.829928 0.000000 7.977727 4.961863 6.299860 4.530851 0.000000 6.975994 3.871893 5.424640 3.770044 2.322623 0.000000 5.552960 1.967522 2.993070 2.842888 3.661671 2.893978 0.000000 4.463047 2.872825 3.219593 4.070372 4.601904 4.044284 1.433689 0.000000 3.114588 3.777601 4.124785 5.121107 5.307337 4.388022 2.448046 1.439657 0.000000 5.006370 3.573325 3.380545 4.646368 5.293947 5.222308 2.509604 1.433040 2.499694 0.000000 6.647248 2.825271 3.972629 2.877671 2.393982 2.496918 1.465597 2.529737 3.606637 3.198395 0.000000 3.104718 5.426939 5.085006 6.790548 6.993415 6.645490 4.295531 2.862759 2.495791 2.486617 5.224987 0.000000 2.173100 4.955914 4.938696 6.371889 6.464732 5.747578 3.736836 2.444585 1.418699 2.833513 4.813800 1.419003 0.000000 4.431516 4.809918 4.367366 6.008246 6.438510 6.376744 3.771709 2.439163 2.839572 1.409686 4.515653 1.418161 2.418817 0.000000 6.424640 1.887669 2.829666 2.888501 5.816304 4.017172 3.018500 3.785106 4.039792 4.841896 4.071899 6.065428 5.232260 5.858744 0.000000 3.325975 4.025190 4.760555 5.249276 5.228140 3.774234 2.852937 2.562476 1.513276 3.883081 3.936818 3.884373 2.565199 4.352467 3.668262 0.000000 6.522176 3.631414 3.309625 4.277768 5.302078 5.615054 3.013237 2.587356 3.905801 1.518160 3.219081 3.856923 4.350174 2.527388 5.300413 5.149437 0.000000 3.341987 6.871843 6.364903 8.259898 8.379119 8.103545 5.808866 4.375702 3.896763 3.853436 6.701860 1.513608 2.583550 2.533428 7.443826 5.147375 5.053083 0.000000 6.811221 2.841079 4.123647 3.327871 5.429036 3.315696 3.463162 4.438155 4.534287 5.680811 4.225723 6.846952 5.834868 6.737194 1.404241 3.741578 6.188018 8.252548 0.000000 6.380252 2.815094 3.007938 3.987701 7.158185 5.357824 4.050198 4.443714 4.488379 5.345051 5.275161 6.200272 5.416732 6.132785 1.403666 4.205087 5.891662 7.422338 2.485809 0.000000 7.055676 3.736519 5.160480 3.541510 1.398858 1.247911 2.477537 3.594395 4.255702 4.529686 1.529448 6.212304 5.544562 5.738519 4.441830 4.071090 4.726312 7.671428 4.088576 5.776306 0.000000 7.134210 4.148652 5.230201 4.665932 6.581738 4.325477 4.753897 5.563566 5.373578 6.850480 5.571405 7.690396 6.554472 7.775894 2.403529 4.332766 7.485624 9.001720 1.414130 2.845486 5.281019 0.000000 6.729411 4.133378 4.416401 5.154200 8.053914 6.020423 5.194204 5.569481 5.336721 6.579191 6.396969 7.128277 6.190474 7.265547 2.406681 4.735991 7.246673 8.256767 2.850873 1.414622 6.661426 2.458627 0.000000 7.096621 4.655654 5.346188 5.426537 7.803346 5.590051 5.480589 6.047634 5.728227 7.238404 6.518306 7.816602 6.715022 8.008602 2.768616 4.792243 7.942753 9.004079 2.455543 2.452047 6.451462 1.415918 1.414771 0.000000 7.601778 2.681776 3.798357 2.181621 2.767232 3.026546 2.135443 3.288052 4.503847 3.722588 1.114677 5.992101 5.697004 5.113585 4.169094 4.857688 3.308095 7.459903 4.398520 5.382356 2.121754 5.799224 6.570318 6.741662 0.000000 6.633003 3.688579 4.551257 3.810660 2.475185 3.283979 2.138080 2.634985 3.741972 2.922468 1.102690 4.918754 4.724785 4.114051 5.039310 4.337822 2.867435 6.310982 5.266003 6.151077 2.152539 6.585225 7.306096 7.489828 1.790997 0.000000 5.266296 5.559133 4.918677 6.655052 7.142408 7.302040 4.664744 3.432364 3.935644 2.162740 5.256400 2.162255 3.409530 1.096114 6.752741 5.448565 2.705759 2.702659 7.701499 6.974805 6.561566 8.773824 8.151666 8.973370 5.728196 4.737915 0.000000 3.245362 4.251417 4.825286 5.596840 6.185713 4.497072 3.549643 3.262580 2.170621 4.511507 4.786252 4.277067 2.933398 4.875751 3.471639 1.106314 5.782077 5.412241 3.613715 3.675957 4.946650 3.913348 3.971890 4.082862 5.593830 5.291111 5.951844 0.000000 3.064829 5.059492 5.834968 6.177399 5.408006 4.098724 3.686638 3.329173 2.167068 4.548599 4.532367 4.189012 2.834844 4.844802 4.691353 1.105419 5.869816 5.286510 4.567105 5.237163 4.431610 5.012109 5.624181 5.521070 5.548813 4.785039 5.919043 1.773832 0.000000 4.421295 3.469711 4.538718 4.463289 4.423615 2.736248 2.337462 2.636336 2.158606 4.065345 3.259345 4.650701 3.461947 4.840807 3.106563 1.098966 5.094972 6.022451 2.930453 3.962709 3.177393 3.689336 4.545710 4.428506 4.120907 3.863386 5.917274 1.792918 1.796619 0.000000 7.068040 3.930486 3.991769 4.219286 4.521994 5.237513 3.068314 2.967200 4.328616 2.196402 2.750698 4.533153 4.916075 3.263580 5.662187 5.430992 1.105480 5.751362 6.354877 6.462370 4.189845 7.711828 7.801028 8.344360 2.773432 2.172828 3.451078 6.204216 6.054434 5.224532 0.000000 6.950961 4.610373 4.010172 5.246920 6.242784 6.697265 4.093288 3.487597 4.663173 2.165564 4.281298 4.017574 4.822724 2.601173 6.261965 6.022731 1.102708 4.948360 7.226088 6.717329 5.773442 8.497790 8.075719 8.868896 4.327725 3.804754 2.309875 6.615935 6.697105 6.083357 1.777492 0.000000 6.975340 2.954751 2.433576 3.543669 5.545852 5.604639 2.976197 2.885172 4.236467 2.170493 3.307622 4.500310 4.842879 3.266074 4.716610 5.331319 1.104660 5.733650 5.715441 5.253783 4.825895 7.018635 6.653836 7.416965 3.121199 3.294828 3.494403 5.826169 6.194507 5.163889 1.786250 1.782491 0.000000 3.182353 7.574936 7.241349 8.922389 8.523161 8.322479 6.305750 4.901847 4.259273 4.522548 7.098791 2.175875 2.912713 3.280127 8.075060 5.353234 5.767603 1.105873 8.744005 8.134119 7.913337 9.446448 8.891997 9.515468 7.952961 6.638588 3.490176 5.687625 5.261458 6.270484 6.323623 5.708253 6.540204 0.000000 3.191586 7.149375 6.524055 8.640265 9.135851 8.623241 6.302018 4.895986 4.264280 4.504747 7.353614 2.174776 2.919158 3.267479 7.514977 5.376821 5.725140 1.105907 8.376715 7.291779 8.309798 8.995515 8.007458 8.827408 8.086536 7.091099 3.467715 5.416433 5.560471 6.324243 6.529684 5.638717 6.254825 1.772242 0.000000 4.444348 7.261251 6.606700 8.569411 8.768249 8.707807 6.271618 4.856856 4.663102 4.023533 7.051879 2.167343 3.483518 2.613979 8.043761 6.026859 4.957707 1.102578 8.936763 8.031923 8.147797 9.776974 8.967648 9.791285 7.712112 6.560543 2.313198 6.343749 6.230842 6.816752 5.667794 4.615363 5.683417 1.790422 1.789631 0.000000 7.112165 2.965881 4.491190 3.066029 4.472444 2.345762 3.210565 4.393873 4.630700 5.649792 3.617020 7.007461 6.018122 6.805676 2.182836 3.843207 6.061345 8.467147 1.094455 3.469534 3.199634 2.196083 3.944705 3.456831 3.786730 4.677696 7.764037 4.006712 4.548200 2.834499 6.037239 7.145881 5.674374 8.889195 8.724342 9.122509 0.000000 6.407967 2.904423 2.474494 4.200232 7.620954 6.043901 4.247088 4.413353 4.572848 5.049388 5.522384 5.880388 5.315165 5.730426 2.172719 4.630375 5.515063 7.016940 3.463444 1.094597 6.274783 3.939529 2.203935 3.458837 5.572506 6.289307 6.459657 4.133416 5.699583 4.543799 6.227460 6.211494 4.818024 7.835770 6.834298 7.525384 4.352327 0.000000 7.683502 5.012196 6.223599 5.328584 6.679333 4.380730 5.413096 6.289963 6.042263 7.635113 6.050710 8.447706 7.242685 8.575482 3.400756 4.843930 8.280428 9.759508 2.171571 3.940274 5.487750 1.094815 3.450266 2.183268 6.306975 7.058483 9.600244 4.502476 5.337729 4.134595 8.403715 9.325279 7.869768 10.116086 9.788921 10.573042 2.525506 5.034306 0.000000 7.013320 4.989234 4.982129 6.071497 9.099099 7.089892 6.089198 6.301932 5.988328 7.202472 7.356957 7.528350 6.656238 7.745474 3.404442 5.476422 7.895998 8.518147 3.945752 2.174389 7.702622 3.450700 1.094886 2.182560 7.527875 8.220736 8.576892 4.597775 6.331429 5.442812 8.549139 8.636530 7.287075 9.188211 8.133344 9.219497 5.039547 2.540898 4.354932 0.000000 7.629024 5.751021 6.399862 6.482792 8.707891 6.438630 6.523051 7.043678 6.601294 8.251547 7.547882 8.658045 7.506196 8.954090 3.864067 5.564650 9.009437 9.771122 3.444683 3.441964 7.383227 2.177832 2.176454 1.095452 7.796514 8.513398 9.928853 4.768109 6.170285 5.271378 9.419544 9.924880 8.497732 10.238032 9.521474 10.604210 4.361360 4.366487 2.511100 2.509860 0.000000 8.455048 5.642179 7.076997 5.142738 0.995590 2.410770 4.418653 5.393783 5.942309 6.196636 3.271589 7.761530 7.119893 7.310848 6.264401 5.643572 6.278867 9.133741 5.664983 7.631246 1.972391 6.682347 8.398236 7.983845 3.617443 3.445838 8.055475 6.565087 5.708947 4.787466 5.516468 7.230751 6.495671 9.212387 9.868506 9.583739 4.636073 8.200535 6.615900 9.466840 8.812542 0.000000 0.2122802 0.1113826 0.0960115 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= 274 275 275 275 276 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16836 NPrTT= 84387 LenC2= 14965 LenP2D= 46228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 285 RedAO= T EigKep= 3.47D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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= 275 275 276 276 276 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1421.39789664402 -1421.32280666669 0.075089977331 -1421.88991222567 -0.567105558988 -1421.94709590220 -0.057183676527 -1422.12569307364 -0.178597171439 -1422.13363785112 -0.007944777475 -1422.13552657595 -0.001888724836 -1422.13594192290 -0.000415346949 -1422.13597892377 -0.000037000867 -1422.13598027019 -0.000001346426 -1422.13598059617 -0.000000325976 -1422.13598063244 -0.000000036266 -1422.13598063740 -0.000000004962 -1422.13598063770 -0.000000000298 -1422.13598063783 -0.000000000135 -1422.13598063785 -0.000000000019 -1422.13598064 16 1.410351701033e+03 -8.027542419873e+03 2.846266055250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 265729 IEndB= 265729 NGot= 402653184 MDV= 402485606 LenX= 402485606 LenY= 402403940 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. -4.73566161e-01 1.42361159e-01 1.04818113e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 53 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007637688 0.007387347 0.011452282 -0.043958087 0.012569137 0.100082649 -0.102253978 0.007202285 -0.148036065 0.172872531 -0.051735221 -0.011235026 0.000713100 -0.028287820 0.006292531 0.012243514 0.061938130 0.013829370 -0.022733164 -0.039205663 0.025919013 -0.000391534 0.006684457 -0.001900892 0.004607708 0.002840468 0.002117919 0.002094688 -0.002081508 -0.002333190 0.006962790 0.003684220 -0.007473765 -0.009365573 -0.003469383 -0.003568775 0.000607553 -0.002630062 -0.002344722 0.002133395 -0.000610745 0.000686589 -0.005979998 0.059633043 0.026166489 0.015523718 0.007704420 0.009876334 0.007491664 0.001340054 -0.018502869 -0.014411712 -0.000784358 0.001453513 0.016064462 -0.011878313 0.006535862 -0.010770955 -0.006116565 -0.014547975 -0.004901624 -0.054536499 -0.009409710 0.005092968 -0.000395764 0.004650326 -0.003626758 0.006145718 -0.001042831 -0.002413944 0.011465706 0.003974380 -0.006832160 0.003949179 0.006061824 0.002845338 0.010605946 -0.000886677 -0.002281859 -0.002039306 -0.002092123 -0.002490144 0.002442440 0.000966316 -0.002923037 0.000037369 0.001748428 -0.003672868 -0.001720979 -0.003947006 0.005474598 -0.002419521 0.001738113 -0.004741368 -0.002945581 0.001128489 0.000118457 -0.004368467 0.004253745 -0.001123091 0.000126508 0.002373214 -0.001422426 0.002046293 0.001110861 0.001515245 -0.002615087 -0.003877208 -0.003374733 0.002437580 -0.002389216 0.001299648 -0.001371097 0.000503728 0.002162820 0.000043861 0.002610758 -0.002536036 0.002167891 -0.001863335 -0.000282766 0.002956470 0.001346078 0.000301306 0.003803417 -0.001427423 0.172872531 0.027530528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1422.21778485185 -1422.21784176936 -0.000056917511 -1422.21783102097 0.000010748396 -1422.21784245841 -0.000011437439 -1422.21784279242 -0.000000334016 -1422.21784284556 -0.000000053140 -1422.21784286369 -0.000000018124 -1422.21784286422 -0.000000000536 -1422.21784286441 -0.000000000184 -1422.21784286442 -0.000000000013 -1422.21784286 10 1.408216059771e+03 -7.849055891757e+03 2.758779617026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 265729 IEndB= 265729 NGot= 402653184 MDV= 402485606 LenX= 402485606 LenY= 402403940 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.293183 -18.825221 -18.782770 -18.773007 -18.770901 -14.043071 -10.051660 -9.964822 -9.961610 -9.955913 -9.955216 -9.938240 -9.938122 -9.936698 -9.933792 -9.932539 -9.932111 -9.931988 -9.931175 -9.913785 -9.901356 -9.895637 -9.886298 -7.884702 -5.904840 -5.902772 -5.901542 -1.031770 -0.974085 -0.952111 -0.883371 -0.861998 -0.807732 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0.249670 0.256552 0.257843 0.264644 0.266933 0.274765 0.276725 0.280490 0.290832 0.299779 0.305321 0.309158 0.312358 0.319418 0.325741 0.332715 0.335702 0.341784 0.350589 0.353757 0.360148 0.362952 0.369855 0.373522 0.380461 0.388150 0.389863 0.390778 0.395742 0.401576 0.404697 0.418134 0.421084 0.432623 0.436462 0.442457 0.451889 0.454302 0.458288 0.463736 0.472703 0.474924 0.486430 0.496005 0.515659 0.523951 0.535076 0.544991 0.562021 0.568659 0.575512 0.588231 0.594895 0.595942 0.609491 0.615632 0.617848 0.624365 0.639805 0.645293 0.653135 0.668270 0.684238 0.701117 0.712870 0.718531 0.731103 0.740652 0.751842 0.766407 0.778560 0.797219 0.798890 0.806170 0.821128 0.823764 0.841907 0.874526 0.883617 0.888982 0.898849 0.903953 0.922046 0.932405 0.943783 0.955645 0.965771 0.982111 0.991247 1.008776 1.027824 1.030886 1.051657 1.066789 1.070844 1.084571 1.098629 1.104630 1.110040 1.132317 1.144070 1.153917 1.171728 1.182059 1.188792 1.214198 1.232535 1.246454 1.273286 1.298673 1.319255 1.336438 1.369498 1.373767 1.398953 1.449382 1.474486 1.495755 1.589386 1.638189 1.693737 5.095924 5.141056 5.183848 7.440463 13.558383 22.270393 22.288688 22.378860 22.510144 22.534059 22.555583 22.592053 22.598493 22.611686 22.633639 22.642780 22.655703 22.664546 22.685772 22.714092 22.754702 22.816682 31.551969 41.424523 41.444288 41.449906 41.520899 191.685597 121.097918 29.116108 29.116949 29.118836 29.118576 22.047824 15.957344 15.953494 15.955897 15.955545 15.955852 15.955486 15.954963 15.954572 15.954166 15.956046 15.956163 15.954916 15.955967 15.953419 15.955427 15.955065 15.954641 18.406617 17.468231 17.474675 17.476851 2.514933 2.566902 2.857943 2.841297 1.871026 1.541388 1.522978 1.466879 1.549563 1.841188 1.628568 1.650675 1.013786 1.540138 2.004564 1.669849 1.351889 1.494044 1.801711 1.744593 1.445976 1.551561 1.345114 1.474792 1.390295 1.447841 1.554176 1.767530 1.497749 1.940809 1.677569 1.465941 1.492881 1.343736 2.213962 1.070790 1.349396 1.023526 0.958780 1.194657 1.139066 1.419999 1.708560 1.603626 1.208600 1.483217 1.396386 1.186169 1.445651 1.116867 1.315378 2.397205 1.720755 1.634181 1.195847 1.667416 1.958912 1.957387 1.910220 2.162587 0.657890 1.499643 1.307064 1.652856 2.831062 1.946563 1.398061 2.111943 1.442205 1.690518 1.786053 2.522141 2.769013 2.689225 1.397214 0.612339 0.240334 0.354468 1.700617 1.590003 1.607278 1.393654 1.244442 1.342788 1.647389 1.261963 1.374368 1.320808 1.224633 1.297616 1.136347 1.213334 1.330160 1.274862 0.998055 1.018147 1.316652 1.113907 1.918797 1.300146 1.386474 1.365975 1.132041 1.193327 1.166050 1.715633 1.127414 1.358920 1.285555 1.408893 1.298848 1.464563 1.549184 1.436002 1.399346 1.480004 1.832018 1.870312 1.740161 1.731799 1.649119 1.558265 1.572159 1.685030 1.658869 1.979178 1.744797 1.943842 1.600027 1.694433 1.653130 1.958928 2.139504 1.663859 1.969346 2.037481 1.906686 2.025823 1.909194 2.045179 1.943702 1.964828 2.227586 2.212059 2.258381 2.044023 1.906934 1.944258 1.691709 2.039521 2.219538 2.685438 2.346284 2.240609 1.955072 2.173967 2.165880 1.989664 2.608545 2.450376 2.224503 3.045646 2.513021 2.490230 2.232155 2.767886 2.237345 2.655945 2.433364 2.272448 2.391516 2.358906 2.645848 2.365897 2.506735 2.467130 2.423787 2.249740 1.703126 2.461247 2.485694 2.552648 2.656194 2.804873 2.689918 2.741785 2.750512 2.803879 2.896203 2.976019 2.862191 2.871991 2.724349 2.820668 2.871844 3.056918 2.906192 2.940586 2.928894 2.950602 2.880925 2.699744 2.699386 2.742259 2.848052 2.977779 2.704874 2.698135 2.868239 2.784558 2.807689 2.593452 2.693926 2.761860 2.841249 2.724997 2.675982 2.857817 2.892064 2.858797 2.756462 2.929570 2.727999 2.940798 4.134893 3.633448 3.949968 4.693872 4.753990 5.193372 13.878343 13.827745 13.868130 29.758856 2.904513 57.405638 57.407937 57.405001 57.407426 57.405876 57.408188 57.403963 57.391829 57.395461 57.389024 57.392461 57.395013 57.397307 57.385145 57.394462 57.383131 57.382842 80.067471 105.855461 105.852848 105.851264 105.842378 495.453554 1.408216059771D+03 PT16945.300S Mon Apr 9 18:00:19 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 33 34 35 36 37 38 39 40 41 42 I S O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.093567 1.105198 -0.555237 -0.553859 -0.415545 -0.226586 -0.608097 0.133582 0.495687 0.484393 -0.457930 0.664285 -0.730991 -0.716570 -0.028937 -0.895128 -0.870944 -0.869583 -0.226005 -0.281671 0.232925 -0.223817 -0.203122 -0.223594 0.303342 0.277213 0.253807 0.260428 0.249696 0.302168 0.235828 0.226938 0.308938 0.255047 0.256170 0.240067 0.310108 0.285926 0.247116 0.244201 0.240916 0.380072 0.00000 -14.04307 -10.05166 -9.96482 -9.96161 -9.95591 -9.95522 -9.93824 -9.93812 -9.93670 -9.93379 -9.93254 -9.93211 -9.93199 -9.93117 -9.91379 -9.90136 -9.89564 -9.88630 -7.88470 -5.90484 -5.90277 -5.90154 -1.03177 -0.97409 -0.95211 -0.88337 -0.86200 -0.80773 -0.79549 -0.72724 -0.72605 -0.71975 -0.70311 -0.68522 -0.65443 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0.89328 0.88772 0.18564 -0.03820 0.21406 1.17473 0.81388 0.81622 0.22304 0.77128 0.79478 0.84067 0.14869 0.05354 0.13705 1.17442 0.81415 0.75835 0.52599 0.83076 0.89566 0.87489 0.18484 -0.03292 0.19230 1.17442 0.81415 0.75742 0.52736 0.83195 0.91301 0.85657 0.16825 0.08573 0.07576 1.17444 0.81416 0.75954 0.53063 0.81136 0.93114 0.85275 0.12021 0.12911 0.09421 0.49146 0.20144 0.50569 0.22788 0.51613 0.24017 0.50519 0.24026 0.50592 0.24627 0.50609 0.19195 0.51107 0.26430 0.51168 0.25732 0.50182 0.21229 0.50505 0.23944 0.50486 0.23750 0.51266 0.25215 0.50298 0.17997 0.50512 0.19688 0.51376 0.24227 0.51382 0.24375 0.51444 0.24837 0.47144 0.14434 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 I S O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.077311 0.887882 -0.524131 -0.524173 -0.411919 -0.243099 -0.431908 0.045526 0.474189 0.468042 -0.464147 0.605583 -0.679815 -0.669002 0.007654 -0.849566 -0.827670 -0.841321 -0.244707 -0.274486 0.226119 -0.218451 -0.204635 -0.217555 0.307094 0.266431 0.243700 0.254543 0.247810 0.301964 0.224625 0.231006 0.285895 0.255506 0.257634 0.235197 0.317050 0.298008 0.243978 0.242424 0.237195 0.384219 0.00000 -4.37248037e-01 1.27604830e-02 1.01440082e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1114 0.0324 2.5783 2.8079 -160.6177 -138.1634 -169.7590 3.2897 16.3946 2.3222 -4.4377 18.0166 -13.5789 3.2897 16.3946 2.3222 154.3262 46.8845 -2.8158 78.0541 -50.3652 17.3679 67.4125 -25.4443 -14.7619 -17.8687 -6271.2812 -3748.8936 -2393.4583 -442.8685 673.6611 -389.9326 -30.4266 538.1041 -106.1852 -1671.0440 -1420.9041 -971.9337 -25.9662 292.3076 -212.0941 0 -1422.2178429 9.566E-9 2.775E-5 -3.2993115,13.3949004,-10.095589,2.4458391,12.1889969,1.7264891 C01 [X(C17H18I1N1O4S1)] -0.437248 0.0127605 1.0144008 @ -0.000011171 0.000012697 -0.000004861 -0.000027567 0.000115941 0.000125788 -0.000045076 0.000019520 -0.000119133 0.000090341 -0.000065013 0.000000345 -0.000006434 0.000015837 0.000018150 0.000003960 -0.000007504 0.000005604 0.000015534 -0.000037311 -0.000032809 -0.000020202 0.000031665 0.000064928 -0.000002792 -0.000003279 0.000007691 0.000014226 -0.000010543 -0.000006209 0.000027948 -0.000023578 0.000083204 -0.000001126 0.000016050 0.000025042 -0.000002750 -0.000017653 -0.000019515 -0.000003482 -0.000025718 -0.000011322 -0.000040321 -0.000044546 -0.000056749 -0.000022374 -0.000018903 -0.000020560 -0.000017081 0.000006958 0.000014533 0.000013256 0.000007530 -0.000010354 0.000002581 0.000004517 0.000013871 0.000010617 -0.000029869 -0.000001923 -0.000031931 0.000004652 -0.000030356 0.000008295 -0.000009699 -0.000006931 0.000003062 0.000018208 0.000004051 -0.000009439 -0.000001721 -0.000024874 0.000017372 0.000005270 0.000003157 -0.000011194 0.000004124 -0.000000484 0.000005111 0.000005919 0.000003468 0.000003592 0.000010166 -0.000013139 0.000007725 0.000014653 -0.000004962 -0.000008657 0.000018543 0.000007965 0.000007546 -0.000001504 0.000024674 0.000006813 0.000002998 -0.000000742 0.000014117 -0.000018689 0.000003934 -0.000003297 0.000000622 -0.000005199 -0.000002339 0.000000408 -0.000004359 -0.000002611 0.000002261 -0.000001069 0.000012110 -0.000011637 -0.000003502 0.000003665 -0.000002182 -0.000005405 -0.000002780 0.000009600 -0.000007479 0.000005130 -0.000005515 -0.000014061 0.000002563 0.000001893 -0.000011992 -0.000002940 0.000004830 0.000011583 441.1556699999998 AuxInfo=1/0/N:18,17,16,24,22,23,19,20,14,11,12,10,9,15,21,13,8,1,7,5,6,3,4,2/E:(5,6)(7,8)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:42ISO1O1OO1NC3C3C3CC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s8;s8;s7;;s1s9s12;s10s12;s2;s9;s10;s12;s15;s15;s5s6s11;s19;s20;s22s23;s11;s11;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000291480 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H18INO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 441.1556699999998 0 1 AuxInfo=1/0/N:18,17,16,24,22,23,19,20,14,11,12,10,9,15,21,13,8,1,7,5,6,3,4,2/E:(5,6)(7,8)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:42ISO1O1OO1NC3C3C3CC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s8;s8;s7;;s1s9s12;s10s12;s2;s9;s10;s12;s15;s15;s5s6s11;s19;s20;s22s23;s11;s11;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29042.inp" -scrdir="/scratch/" chk=000291480-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 000291480 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 42 127 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000243 0.000058 0.092703 0.026691 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.484198e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2259.8423697388 285 655 285 91 91 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 441.1556699999998 AuxInfo=1/0/N:18,17,16,24,22,23,19,20,14,11,12,10,9,15,21,13,8,1,7,5,6,3,4,2/E:(5,6)(7,8)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:42ISO1O1OO1NC3C3C3CC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s8;s8;s7;;s1s9s12;s10s12;s2;s9;s10;s12;s15;s15;s5s6s11;s19;s20;s22s23;s11;s11;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.670326 0.000000 6.714810 1.633117 0.000000 8.132695 1.635492 2.829928 0.000000 7.977727 4.961863 6.299860 4.530850 0.000000 6.975994 3.871893 5.424640 3.770043 2.322623 0.000000 5.552961 1.967522 2.993070 2.842887 3.661671 2.893978 0.000000 4.463047 2.872825 3.219593 4.070371 4.601904 4.044284 1.433689 0.000000 3.114588 3.777601 4.124785 5.121107 5.307337 4.388022 2.448047 1.439657 0.000000 5.006369 3.573325 3.380545 4.646368 5.293948 5.222308 2.509604 1.433040 2.499694 0.000000 6.647248 2.825271 3.972628 2.877670 2.393982 2.496918 1.465597 2.529736 3.606637 3.198395 0.000000 3.104718 5.426939 5.085007 6.790548 6.993415 6.645490 4.295531 2.862760 2.495791 2.486616 5.224987 0.000000 2.173099 4.955914 4.938697 6.371889 6.464733 5.747579 3.736837 2.444586 1.418699 2.833513 4.813800 1.419004 0.000000 4.431516 4.809918 4.367366 6.008246 6.438510 6.376743 3.771709 2.439163 2.839571 1.409686 4.515653 1.418161 2.418817 0.000000 6.424640 1.887669 2.829666 2.888501 5.816304 4.017172 3.018501 3.785107 4.039793 4.841896 4.071900 6.065429 5.232261 5.858745 0.000000 3.325975 4.025190 4.760556 5.249276 5.228141 3.774234 2.852938 2.562477 1.513277 3.883082 3.936819 3.884374 2.565199 4.352467 3.668262 0.000000 6.522176 3.631414 3.309625 4.277768 5.302078 5.615053 3.013236 2.587356 3.905801 1.518160 3.219081 3.856923 4.350174 2.527388 5.300413 5.149437 0.000000 3.341988 6.871844 6.364903 8.259898 8.379119 8.103545 5.808867 4.375703 3.896763 3.853436 6.701860 1.513608 2.583550 2.533428 7.443827 5.147375 5.053083 0.000000 6.811220 2.841079 4.123647 3.327871 5.429036 3.315696 3.463162 4.438155 4.534287 5.680811 4.225723 6.846952 5.834868 6.737194 1.404240 3.741578 6.188017 8.252548 0.000000 6.380252 2.815093 3.007938 3.987702 7.158184 5.357824 4.050198 4.443713 4.488379 5.345050 5.275160 6.200272 5.416732 6.132785 1.403666 4.205087 5.891661 7.422338 2.485809 0.000000 7.055676 3.736518 5.160479 3.541509 1.398858 1.247911 2.477536 3.594395 4.255702 4.529686 1.529448 6.212303 5.544562 5.738519 4.441830 4.071090 4.726312 7.671428 4.088576 5.776306 0.000000 7.134209 4.148652 5.230201 4.665932 6.581738 4.325477 4.753898 5.563566 5.373578 6.850480 5.571405 7.690396 6.554472 7.775894 2.403529 4.332767 7.485624 9.001720 1.414130 2.845487 5.281019 0.000000 6.729410 4.133378 4.416401 5.154200 8.053915 6.020424 5.194204 5.569481 5.336721 6.579191 6.396969 7.128277 6.190474 7.265547 2.406681 4.735991 7.246673 8.256767 2.850873 1.414622 6.661426 2.458627 0.000000 7.096620 4.655654 5.346188 5.426538 7.803346 5.590051 5.480589 6.047635 5.728228 7.238404 6.518306 7.816602 6.715022 8.008602 2.768615 4.792243 7.942753 9.004079 2.455543 2.452048 6.451462 1.415918 1.414771 0.000000 7.601778 2.681776 3.798357 2.181620 2.767232 3.026547 2.135442 3.288051 4.503848 3.722589 1.114677 5.992101 5.697005 5.113585 4.169095 4.857689 3.308095 7.459903 4.398520 5.382356 2.121754 5.799224 6.570319 6.741663 0.000000 6.633003 3.688579 4.551256 3.810660 2.475185 3.283979 2.138080 2.634985 3.741972 2.922468 1.102690 4.918754 4.724786 4.114051 5.039310 4.337822 2.867435 6.310982 5.266003 6.151077 2.152539 6.585225 7.306097 7.489828 1.790997 0.000000 5.266296 5.559134 4.918677 6.655053 7.142409 7.302040 4.664744 3.432364 3.935644 2.162740 5.256400 2.162255 3.409531 1.096114 6.752741 5.448565 2.705760 2.702658 7.701499 6.974804 6.561566 8.773824 8.151666 8.973371 5.728196 4.737915 0.000000 3.245362 4.251417 4.825286 5.596840 6.185713 4.497073 3.549644 3.262580 2.170621 4.511507 4.786252 4.277068 2.933398 4.875751 3.471639 1.106314 5.782076 5.412242 3.613714 3.675956 4.946650 3.913348 3.971890 4.082862 5.593831 5.291111 5.951844 0.000000 3.064829 5.059492 5.834968 6.177399 5.408007 4.098724 3.686639 3.329173 2.167068 4.548599 4.532367 4.189012 2.834844 4.844801 4.691353 1.105419 5.869816 5.286511 4.567105 5.237163 4.431610 5.012109 5.624181 5.521070 5.548813 4.785040 5.919043 1.773832 0.000000 4.421295 3.469711 4.538719 4.463289 4.423615 2.736249 2.337463 2.636337 2.158606 4.065345 3.259345 4.650701 3.461947 4.840807 3.106564 1.098966 5.094972 6.022451 2.930453 3.962709 3.177393 3.689336 4.545710 4.428506 4.120908 3.863386 5.917275 1.792918 1.796619 0.000000 7.068040 3.930486 3.991769 4.219286 4.521994 5.237513 3.068314 2.967200 4.328616 2.196402 2.750698 4.533152 4.916076 3.263580 5.662188 5.430993 1.105480 5.751362 6.354877 6.462369 4.189845 7.711828 7.801029 8.344361 2.773432 2.172828 3.451079 6.204217 6.054434 5.224532 0.000000 6.950961 4.610374 4.010173 5.246921 6.242784 6.697265 4.093288 3.487598 4.663173 2.165565 4.281299 4.017574 4.822724 2.601174 6.261966 6.022732 1.102709 4.948359 7.226088 6.717329 5.773442 8.497790 8.075720 8.868897 4.327726 3.804755 2.309875 6.615935 6.697105 6.083357 1.777492 0.000000 6.975339 2.954752 2.433575 3.543669 5.545852 5.604639 2.976197 2.885172 4.236467 2.170494 3.307622 4.500310 4.842879 3.266075 4.716610 5.331319 1.104660 5.733650 5.715441 5.253782 4.825895 7.018635 6.653835 7.416965 3.121199 3.294828 3.494403 5.826169 6.194507 5.163890 1.786250 1.782491 0.000000 3.182353 7.574936 7.241349 8.922389 8.523161 8.322479 6.305750 4.901847 4.259272 4.522547 7.098791 2.175875 2.912712 3.280126 8.075060 5.353234 5.767602 1.105873 8.744004 8.134118 7.913337 9.446448 8.891997 9.515468 7.952961 6.638588 3.490175 5.687625 5.261458 6.270484 6.323622 5.708252 6.540203 0.000000 3.191586 7.149375 6.524055 8.640265 9.135851 8.623242 6.302019 4.895987 4.264280 4.504747 7.353614 2.174776 2.919158 3.267480 7.514977 5.376821 5.725140 1.105908 8.376715 7.291779 8.309798 8.995515 8.007457 8.827408 8.086537 7.091099 3.467715 5.416434 5.560471 6.324244 6.529684 5.638717 6.254825 1.772242 0.000000 4.444347 7.261251 6.606700 8.569411 8.768249 8.707807 6.271618 4.856856 4.663101 4.023533 7.051879 2.167342 3.483517 2.613979 8.043762 6.026859 4.957707 1.102577 8.936763 8.031922 8.147797 9.776974 8.967648 9.791284 7.712112 6.560543 2.313198 6.343749 6.230842 6.816751 5.667794 4.615363 5.683417 1.790421 1.789631 0.000000 7.112164 2.965880 4.491190 3.066028 4.472444 2.345762 3.210565 4.393873 4.630701 5.649792 3.617020 7.007461 6.018122 6.805676 2.182836 3.843207 6.061344 8.467147 1.094455 3.469534 3.199634 2.196083 3.944706 3.456832 3.786730 4.677696 7.764038 4.006712 4.548200 2.834499 6.037239 7.145882 5.674373 8.889195 8.724342 9.122509 0.000000 6.407967 2.904423 2.474494 4.200232 7.620954 6.043901 4.247089 4.413354 4.572848 5.049388 5.522384 5.880388 5.315165 5.730426 2.172720 4.630376 5.515062 7.016940 3.463444 1.094596 6.274783 3.939529 2.203935 3.458837 5.572506 6.289307 6.459657 4.133416 5.699584 4.543799 6.227461 6.211495 4.818024 7.835770 6.834298 7.525384 4.352326 0.000000 7.683502 5.012196 6.223599 5.328584 6.679333 4.380730 5.413097 6.289963 6.042264 7.635113 6.050710 8.447706 7.242685 8.575482 3.400756 4.843930 8.280428 9.759508 2.171571 3.940275 5.487750 1.094815 3.450266 2.183268 6.306975 7.058483 9.600244 4.502476 5.337729 4.134595 8.403715 9.325279 7.869768 10.116085 9.788921 10.573042 2.525507 5.034306 0.000000 7.013320 4.989234 4.982130 6.071498 9.099100 7.089892 6.089199 6.301932 5.988329 7.202472 7.356957 7.528350 6.656238 7.745475 3.404442 5.476422 7.895998 8.518147 3.945752 2.174390 7.702622 3.450700 1.094886 2.182560 7.527875 8.220737 8.576892 4.597775 6.331429 5.442812 8.549140 8.636531 7.287075 9.188211 8.133344 9.219497 5.039548 2.540899 4.354931 0.000000 7.629024 5.751021 6.399862 6.482792 8.707891 6.438629 6.523051 7.043678 6.601294 8.251547 7.547881 8.658045 7.506196 8.954089 3.864066 5.564649 9.009436 9.771123 3.444682 3.441964 7.383227 2.177831 2.176454 1.095451 7.796514 8.513397 9.928853 4.768109 6.170284 5.271377 9.419544 9.924880 8.497732 10.238032 9.521474 10.604209 4.361359 4.366486 2.511099 2.509860 0.000000 8.455048 5.642179 7.076996 5.142737 0.995590 2.410770 4.418653 5.393783 5.942309 6.196636 3.271589 7.761530 7.119894 7.310847 6.264402 5.643573 6.278867 9.133740 5.664983 7.631246 1.972392 6.682347 8.398236 7.983845 3.617443 3.445838 8.055475 6.565088 5.708947 4.787466 5.516468 7.230751 6.495671 9.212387 9.868507 9.583738 4.636074 8.200535 6.615901 9.466841 8.812541 0.000000 C17H18INO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 441.1556699999998 AuxInfo=1/0/N:18,17,16,24,22,23,19,20,14,11,12,10,9,15,21,13,8,1,7,5,6,3,4,2/E:(5,6)(7,8)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:42ISO1O1OO1NC3C3C3CC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s8;s8;s7;;s1s9s12;s10s12;s2;s9;s10;s12;s15;s15;s5s6s11;s19;s20;s22s23;s11;s11;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2122802 0.1113826 0.0960115 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= 16836 NPrTT= 84387 LenC2= 14965 LenP2D= 46228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 285 RedAO= T EigKep= 3.47D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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= 276 276 276 276 277 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1421.43482271171 -1420.91486276741 0.519959944302 -1421.29347967889 -0.378616911478 -1420.60949803219 0.683981646705 -1421.92713472188 -1.317636689696 -1422.02933148327 -0.102196761386 -1422.21185642139 -0.182524938118 -1422.21256691251 -0.000710491124 -1422.21705687897 -0.004489966462 -1422.21777445955 -0.000717580578 -1422.21783873821 -0.000064278661 -1422.21785190157 -0.000013163356 -1422.21785330206 -0.000001400492 -1422.21785362523 -0.000000323176 -1422.21785366750 -0.000000042268 -1422.21785367335 -0.000000005851 -1422.21785367478 -0.000000001431 -1422.21785367491 -0.000000000128 -1422.21785367498 -0.000000000068 -1422.21785367 19 1.408216262139e+03 -7.849056451991e+03 2.758779966438e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=842468272. IVT= 266197 IEndB= 266197 NGot= 939524096 MDV= 108752510 LenX= 108752510 LenY= 108670844 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= 40755 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523387 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=842214766. 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= 40755 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 7.32D+02 1.38D+01. AX will form 129 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 3.52D+02 4.14D+00. 126 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 1.20D+00 1.43D-01. 126 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 9.23D-04 2.72D-03. 100 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.02D-07 1.96D-05. 13 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 9.01D-12 2.14D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 2.96D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 623 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.416 -5.725 284.051 14.471 24.965 208.197 571.868 -48.720 539.924 41.979 66.338 453.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5841.700S 2018-04-11T04:02:12.000+02:00 -88.29319 -18.82522 -18.78277 -18.77302 -18.77091 -14.04308 -10.05165 -9.96481 -9.96160 -9.95591 -9.95521 -9.93824 -9.93812 -9.93669 -9.93378 -9.93254 -9.93211 -9.93198 -9.93117 -9.91377 -9.90135 -9.89564 -9.88630 -7.88471 -5.90484 -5.90278 -5.90155 -1.03177 -0.97409 -0.95211 -0.88338 -0.86200 -0.80773 -0.79548 -0.72724 -0.72605 -0.71974 -0.70311 -0.68522 -0.65442 -0.64268 -0.63949 -0.61331 -0.60382 -0.57377 -0.56470 -0.55324 -0.53029 -0.51605 -0.49526 -0.47585 -0.47012 -0.45427 -0.44470 -0.43570 -0.43237 -0.42773 -0.41736 -0.41141 -0.40770 -0.39944 -0.39411 -0.39019 -0.38009 -0.37487 -0.37015 -0.36566 -0.36069 -0.36012 -0.35379 -0.35004 -0.34812 -0.34110 -0.32926 -0.32822 -0.32396 -0.31148 -0.30447 -0.29092 -0.27684 -0.26083 -0.25867 -0.25331 -0.25001 -0.24985 -0.24676 -0.24252 -0.23442 -0.22511 -0.21348 -0.21056 -0.11430 -0.08028 -0.06821 -0.06488 -0.06170 -0.04919 -0.04534 -0.02270 -0.00583 0.00964 0.02685 0.02915 0.03971 0.04210 0.07536 0.07752 0.08008 0.09853 0.10259 0.10727 0.11158 0.11625 0.11869 0.12371 0.12673 0.14044 0.14344 0.14613 0.14864 0.15362 0.15573 0.16009 0.16486 0.17141 0.17450 0.17812 0.18552 0.18991 0.20512 0.20952 0.21296 0.22362 0.22521 0.22960 0.23627 0.24968 0.25657 0.25784 0.26465 0.26695 0.27477 0.27674 0.28049 0.29087 0.29980 0.30535 0.30921 0.31240 0.31944 0.32574 0.33272 0.33572 0.34181 0.35061 0.35380 0.36022 0.36296 0.36988 0.37350 0.38048 0.38819 0.38989 0.39082 0.39576 0.40160 0.40472 0.41813 0.42109 0.43263 0.43650 0.44248 0.45192 0.45433 0.45831 0.46377 0.47273 0.47494 0.48647 0.49601 0.51567 0.52398 0.53507 0.54500 0.56203 0.56867 0.57552 0.58826 0.59489 0.59594 0.60950 0.61564 0.61785 0.62438 0.63979 0.64531 0.65314 0.66827 0.68424 0.70111 0.71286 0.71852 0.73108 0.74064 0.75182 0.76636 0.77856 0.79726 0.79893 0.80618 0.82112 0.82377 0.84189 0.87453 0.88363 0.88899 0.89886 0.90395 0.92206 0.93240 0.94379 0.95564 0.96577 0.98213 0.99126 1.00878 1.02782 1.03087 1.05168 1.06681 1.07088 1.08461 1.09865 1.10464 1.11006 1.13232 1.14407 1.15393 1.17175 1.18208 1.18882 1.21420 1.23254 1.24649 1.27330 1.29867 1.31925 1.33645 1.36949 1.37379 1.39897 1.44937 1.47450 1.49576 1.58941 1.63819 1.69375 5.09593 5.14105 5.18383 7.44045 13.55840 22.27040 22.28869 22.37887 22.51015 22.53406 22.55559 22.59206 22.59851 22.61169 22.63365 22.64278 22.65571 22.66454 22.68578 22.71410 22.75470 22.81669 31.55196 41.42452 41.44429 41.44990 41.52090 191.68559 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 I S O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.077300 0.887370 -0.524081 -0.524140 -0.411933 -0.243159 -0.431893 0.045714 0.474041 0.468069 -0.463748 0.605758 -0.679821 -0.669238 0.008123 -0.849477 -0.827619 -0.841333 -0.244706 -0.274696 0.226105 -0.218458 -0.204606 -0.217558 0.306996 0.266337 0.243751 0.254521 0.247798 0.301941 0.224636 0.230974 0.285873 0.255494 0.257626 0.235187 0.317012 0.298055 0.243965 0.242415 0.237187 0.384215 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 I S O O O O N C C C C C C C C C C C C C C C C C 0.077300 0.887370 -0.524081 -0.524140 -0.027717 -0.243159 -0.431893 0.045714 0.474041 0.468069 0.109585 0.605758 -0.679821 -0.425487 0.008123 -0.045217 -0.086136 -0.093026 0.072305 0.023360 0.226105 0.025507 0.037808 0.019629 0.00000 -7.07471939e-01 2.61830906e-01 8.06749203e-01 2.96416064e+02 -5.72468425e+00 2.84051167e+02 1.44707268e+01 2.49653905e+01 2.08197195e+02 -4.1925 -0.0009 -0.0007 0.0011 2.5142 8.9876 17.7535 22.9959 32.7404 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6610 22.8039 32.6984 38.5997 52.2026 57.2484 65.3941 74.0430 86.3740 110.2753 130.7034 148.8230 158.7744 178.5902 187.6506 194.1410 198.2605 203.5698 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