Gaussian 09 GINC-KIMIK2069 CBGUSER 000216829 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 301.2370609999998 0 1 AuxInfo=1/0/N:18,19,11,12,13,14,16,17,15,8,9,10,7,4,5,6,3,2,1/E:(1,2)(3,4,5,6)(7,8)(10,11)(15,16)/CRV:12.3,14.1,17.4,18.1/rA:45SS1P4O1OONCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s7;s7;s4s7;s8;s8;s9;s9;s1s10;s5;s6;s16;s17;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8280.inp" -scrdir="/scratch/" chk=000216829.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 000216829 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 32 32 31 16 16 16 14 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 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 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 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 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 R44 1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 15 3 5 6 10 16 17 8 9 10 11 12 20 13 14 21 15 22 23 24 25 26 27 28 29 30 31 32 33 34 35 18 36 37 19 38 39 40 41 42 43 44 45 2.0706 1.8352 1.914 1.6573 1.6573 1.2248 1.4605 1.4605 1.4968 1.5078 1.3934 1.5339 1.5339 1.1233 1.5315 1.5315 1.1232 1.5141 1.0964 1.097 1.0956 1.0964 1.097 1.0956 1.1035 1.094 1.0941 1.1035 1.094 1.0941 1.1097 1.1097 1.5182 1.1048 1.1081 1.5182 1.1081 1.1048 1.0996 1.0973 1.0957 1.0973 1.0996 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 A81 3 1 1 1 2 2 5 3 3 8 8 9 7 7 7 11 11 12 7 7 7 13 13 14 4 4 7 8 8 8 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 9 9 9 31 31 32 1 1 1 10 10 34 5 5 5 18 18 36 6 6 6 19 19 38 16 16 16 40 40 41 17 17 17 43 43 44 1 3 3 3 3 3 3 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 2 5 6 5 6 6 16 17 9 10 10 11 12 20 12 20 20 13 14 21 14 21 21 7 15 15 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 10 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 99.1481 121.4544 98.7038 98.6931 116.6555 116.661 100.9097 118.4543 118.4517 117.4981 123.1832 119.3186 110.3198 110.3124 108.7152 111.6428 107.8573 107.8854 110.1765 110.1882 107.0399 111.6029 108.8535 108.8519 122.3285 118.6624 119.0091 112.4383 111.3962 110.9646 106.8987 107.1838 107.7047 112.4342 111.3991 110.9712 106.8933 107.184 107.7042 110.9972 111.9782 111.2226 107.1184 107.1099 108.1894 110.9977 111.981 111.2214 107.1201 107.1073 108.1882 100.7784 111.3227 111.3264 112.7571 112.7656 107.8575 102.9448 109.4024 109.5622 112.1281 111.9156 110.5951 102.9453 109.565 109.3974 111.9146 112.128 110.5977 110.8197 111.4159 111.39 106.6791 108.0146 108.3333 111.4159 110.8191 111.3908 106.6787 108.3333 108.0148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 3 3 3 1 2 6 1 2 5 3 3 3 3 3 3 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 7 7 7 12 12 12 20 20 20 7 7 7 11 11 11 20 20 20 7 7 7 14 14 14 21 21 21 7 7 7 13 13 13 21 21 21 4 4 4 7 7 7 5 5 5 36 36 36 37 37 37 6 6 6 38 38 38 39 39 39 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 3 3 15 15 15 5 5 5 6 6 6 16 16 16 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 2 5 6 10 34 35 16 16 16 17 17 17 18 36 37 19 38 39 11 12 20 11 12 20 13 14 21 13 14 21 4 15 4 15 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 34 35 1 34 35 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 -179.9783 -51.2465 51.2922 179.9847 -60.2125 60.1704 -156.7007 -24.8245 102.6252 156.8218 24.9507 -102.4954 178.3929 -62.2187 59.1765 -178.3597 -59.143 62.2541 -61.6889 62.1214 -179.7689 118.4551 -117.7346 0.3751 118.2958 -118.129 0.0856 -61.8424 61.7327 179.9474 179.962 -0.0512 0.1085 -179.9047 65.6837 -54.288 -174.2817 -57.3537 -177.3254 62.6809 -175.7108 64.3175 -55.6762 -65.5869 54.3771 174.3765 57.4547 177.4186 -62.5819 175.795 -64.241 55.7584 63.7008 -55.9618 -177.149 -59.0478 -178.7104 60.1024 -179.2104 61.1271 -60.0602 -63.7237 55.9432 177.1299 59.0182 178.6851 -60.1282 179.1817 -61.1514 60.0353 0.0286 -118.7388 118.8041 -179.9587 61.2739 -61.1832 -56.7755 61.8431 -177.0593 -174.255 -55.6363 65.4612 60.7922 179.4108 -59.4916 -61.8429 56.7748 177.059 -179.4137 -60.796 59.4883 55.6309 174.2486 -65.4671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 270 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 45 45 45 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= 15931 NPrTT= 75940 LenC2= 13520 LenP2D= 39749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.69D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 60 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00257 0.00291 0.00306 0.00343 0.00350 0.00359 0.00414 0.00460 0.00508 0.00554 0.00754 0.00823 0.01087 0.01374 0.01483 0.02437 0.04101 0.04291 0.04635 0.04762 0.05065 0.05217 0.05382 0.05432 0.05451 0.05479 0.05530 0.05559 0.05590 0.05618 0.05641 0.05695 0.05709 0.05724 0.05763 0.05806 0.05823 0.05880 0.06070 0.06583 0.06910 0.07909 0.10696 0.11056 0.11270 0.11638 0.12275 0.13495 0.13847 0.14231 0.14411 0.15380 0.15574 0.15918 0.15942 0.15987 0.15995 0.16001 0.16012 0.16021 0.16024 0.16033 0.16049 0.16063 0.16078 0.16139 0.16241 0.16346 0.16490 0.17132 0.18483 0.18607 0.19603 0.19825 0.19994 0.20470 0.22347 0.22816 0.23031 0.23846 0.24698 0.26160 0.26394 0.27444 0.28981 0.29010 0.29239 0.29383 0.29748 0.30711 0.30929 0.31129 0.31250 0.31766 0.32630 0.32710 0.32838 0.32993 0.33095 0.33139 0.33344 0.33488 0.33707 0.33800 0.33823 0.33997 0.34021 0.34026 0.34090 0.34113 0.34156 0.34200 0.34215 0.34267 0.34330 0.34356 0.34375 0.34598 0.34755 0.35499 0.37282 0.37822 0.40689 0.42512 0.43362 0.47789 0.53085 0.91395 RFO step: Lambda=-1.33455903D-07. 1 2 0.00072314 0.00000059 0.00000033 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A74 A75 A76 A77 A78 A79 A80 A81 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 4.30987 3.60458 3.91112 3.32953 3.29262 2.41627 2.81511 2.82320 2.82940 2.84499 2.61091 2.92530 2.92487 2.08423 2.92306 2.92306 2.09053 2.89758 2.08814 2.08677 2.08815 2.08786 2.08651 2.08822 2.08128 2.08808 2.08931 2.08123 2.08797 2.08927 2.08179 2.08383 2.89373 2.08484 2.09292 2.88334 2.09156 2.09092 2.08573 2.08612 2.09069 2.08547 2.08447 2.08983 1.64523 2.06313 1.84886 1.73152 2.00698 2.07059 1.68699 2.07072 2.04819 2.05484 2.14158 2.08676 1.94620 1.94763 1.86415 1.95706 1.87230 1.87072 1.95162 1.95106 1.83224 1.96164 1.87899 1.88063 2.14694 2.07388 2.06235 1.95112 1.93520 1.91757 1.88864 1.87788 1.89150 1.95129 1.93601 1.91636 1.88898 1.87790 1.89135 1.92968 1.93718 1.91154 1.89857 1.89659 1.88937 1.92832 1.93812 1.91230 1.89837 1.89670 1.88912 1.83545 1.87763 1.87982 1.97449 1.98233 1.90756 1.95950 1.79663 1.89989 1.94971 1.94313 1.90899 1.85226 1.89627 1.89821 1.95310 1.95489 1.90692 1.94511 1.93714 1.91287 1.89287 1.88492 1.88930 1.93479 1.93093 1.91526 1.89590 1.89174 1.89427 -3.13498 -0.85437 0.88565 3.04611 -1.12783 0.92661 -1.81386 0.49846 2.69629 3.09133 0.83367 -1.31753 1.38192 -2.80196 -0.77757 -3.09200 -0.98900 1.08502 -1.11142 1.09222 3.13143 2.03437 -2.04518 -0.00597 2.04090 -2.02553 0.00852 -1.10475 1.11201 -3.13713 3.13558 -0.00063 -0.00175 -3.13796 1.13286 -0.97627 -3.06672 -1.06559 3.10845 1.01800 -3.11494 1.05911 -1.03134 -1.13081 0.97945 3.06945 1.06688 -3.10606 -1.01606 3.11716 -1.05577 1.03423 1.14085 -0.96772 -3.05289 -1.07018 3.10444 1.01926 -3.13849 1.03613 -1.04905 -1.13078 0.97725 3.06319 1.08055 -3.09460 -1.00867 -3.13529 -1.02726 1.05868 0.02944 -2.01492 2.08059 -3.11731 1.12152 -1.06615 -1.17445 0.93732 3.02325 3.10062 -1.07079 1.01513 0.96070 3.07248 -1.12478 -1.06272 1.04173 3.13145 -3.12850 -1.02404 1.06568 1.00638 3.11084 -1.08263 -0.00002 -0.00003 0.00010 -0.00005 -0.00009 0.00001 -0.00005 -0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00006 -0.00003 -0.00008 -0.00003 -0.00002 0.00010 0.00000 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 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0.00005 0.00003 0.00003 -0.00007 0.00000 0.00005 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00007 0.00037 -0.00020 -0.00023 -0.00015 -0.00020 0.00039 0.00007 0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00002 -0.00005 0.00003 0.00001 -0.00002 0.00002 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00009 0.00001 0.00000 -0.00005 0.00005 0.00008 -0.00016 0.00019 -0.00007 -0.00003 0.00004 0.00005 0.00005 -0.00005 0.00009 -0.00011 -0.00005 0.00006 0.00002 -0.00007 -0.00001 0.00000 0.00014 -0.00007 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00008 0.00022 -0.00056 -0.00067 -0.00057 -0.00026 -0.00004 -0.00010 -0.00051 -0.00067 -0.00067 0.00040 0.00040 0.00051 -0.00008 -0.00020 -0.00010 0.00006 0.00011 0.00010 0.00009 0.00014 0.00012 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00020 -0.00005 -0.00018 -0.00003 -0.00039 -0.00039 -0.00039 -0.00042 -0.00042 -0.00043 -0.00043 -0.00043 -0.00043 0.00046 0.00048 0.00049 0.00048 0.00050 0.00051 0.00048 0.00050 0.00051 -0.00009 -0.00011 -0.00010 -0.00005 -0.00007 -0.00005 -0.00006 -0.00008 -0.00006 0.00019 0.00020 0.00020 0.00018 0.00019 0.00019 0.00017 0.00018 0.00018 0.00020 0.00027 0.00017 0.00006 0.00013 0.00003 -0.00040 -0.00044 -0.00058 -0.00051 -0.00055 -0.00069 -0.00058 -0.00062 -0.00076 -0.00003 -0.00003 -0.00004 0.00006 0.00005 0.00004 0.00009 0.00008 0.00008 -0.00011 -0.00002 0.00041 -0.00014 -0.00020 0.00003 -0.00023 0.00001 0.00008 0.00003 -0.00004 -0.00003 -0.00003 0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00008 0.00003 0.00004 -0.00005 0.00000 0.00005 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00005 0.00037 -0.00008 -0.00025 -0.00025 -0.00022 0.00044 0.00006 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00005 0.00004 0.00000 -0.00002 0.00001 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00012 0.00001 0.00000 -0.00005 0.00006 0.00009 -0.00014 0.00021 -0.00003 -0.00007 0.00001 0.00004 0.00002 -0.00008 0.00015 -0.00007 -0.00006 0.00004 0.00000 -0.00005 0.00000 -0.00001 0.00013 -0.00007 0.00002 -0.00006 0.00002 -0.00001 0.00004 -0.00002 0.00025 0.00013 0.00050 -0.00029 -0.00040 -0.00029 -0.00050 -0.00027 -0.00036 -0.00061 -0.00074 -0.00065 0.00032 0.00029 0.00043 -0.00135 -0.00147 -0.00138 0.00010 0.00012 0.00014 0.00009 0.00012 0.00013 -0.00003 -0.00006 -0.00004 -0.00003 -0.00005 -0.00004 -0.00008 0.00007 -0.00009 0.00006 -0.00025 -0.00025 -0.00025 -0.00025 -0.00025 -0.00026 -0.00029 -0.00029 -0.00029 0.00049 0.00050 0.00052 0.00048 0.00049 0.00051 0.00049 0.00051 0.00052 -0.00015 -0.00015 -0.00016 -0.00010 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 0.00021 0.00020 0.00020 0.00020 0.00019 0.00019 0.00018 0.00017 0.00017 0.00026 0.00035 0.00022 0.00012 0.00021 0.00008 -0.00042 -0.00047 -0.00058 -0.00055 -0.00060 -0.00071 -0.00056 -0.00060 -0.00072 -0.00027 -0.00030 -0.00034 -0.00015 -0.00018 -0.00022 -0.00010 -0.00014 -0.00018 4.30976 3.60456 3.91153 3.32939 3.29242 2.41630 2.81489 2.82321 2.82948 2.84501 2.61087 2.92527 2.92484 2.08426 2.92307 2.92307 2.09057 2.89756 2.08811 2.08675 2.08815 2.08783 2.08649 2.08821 2.08127 2.08806 2.08930 2.08122 2.08797 2.08925 2.08181 2.08384 2.89381 2.08487 2.09295 2.88329 2.09156 2.09097 2.08571 2.08610 2.09066 2.08544 2.08447 2.08982 1.64518 2.06350 1.84878 1.73127 2.00673 2.07037 1.68743 2.07078 2.04821 2.05483 2.14158 2.08677 1.94618 1.94762 1.86414 1.95709 1.87229 1.87075 1.95163 1.95101 1.83228 1.96164 1.87897 1.88064 2.14697 2.07383 2.06237 1.95111 1.93519 1.91758 1.88865 1.87788 1.89149 1.95126 1.93604 1.91639 1.88899 1.87788 1.89133 1.92970 1.93720 1.91154 1.89856 1.89657 1.88936 1.92834 1.93813 1.91230 1.89835 1.89670 1.88911 1.83533 1.87764 1.87983 1.97444 1.98239 1.90765 1.95936 1.79685 1.89986 1.94964 1.94314 1.90903 1.85229 1.89619 1.89836 1.95303 1.95484 1.90696 1.94511 1.93709 1.91287 1.89287 1.88505 1.88924 1.93481 1.93088 1.91528 1.89589 1.89178 1.89425 -3.13473 -0.85424 0.88615 3.04582 -1.12824 0.92632 -1.81435 0.49819 2.69593 3.09072 0.83293 -1.31818 1.38224 -2.80167 -0.77714 -3.09336 -0.99047 1.08364 -1.11132 1.09235 3.13157 2.03446 -2.04506 -0.00584 2.04086 -2.02558 0.00847 -1.10478 1.11196 -3.13717 3.13550 -0.00057 -0.00183 -3.13790 1.13261 -0.97653 -3.06698 -1.06584 3.10820 1.01775 -3.11523 1.05882 -1.03163 -1.13032 0.97995 3.06997 1.06735 -3.10556 -1.01555 3.11766 -1.05526 1.03475 1.14071 -0.96787 -3.05305 -1.07028 3.10433 1.01915 -3.13859 1.03602 -1.04916 -1.13057 0.97746 3.06339 1.08075 -3.09442 -1.00848 -3.13511 -1.02709 1.05885 0.02969 -2.01458 2.08081 -3.11719 1.12173 -1.06607 -1.17488 0.93685 3.02266 3.10006 -1.07139 1.01442 0.96015 3.07188 -1.12550 -1.06299 1.04144 3.13111 -3.12864 -1.02422 1.06546 1.00628 3.11070 -1.08281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000019 0.003996 0.000723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.458391e-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 R44 1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 15 3 5 6 10 16 17 8 9 10 11 12 20 13 14 21 15 22 23 24 25 26 27 28 29 30 31 32 33 34 35 18 36 37 19 38 39 40 41 42 43 44 45 2.2807 1.9075 2.0697 1.7619 1.7424 1.2786 1.4897 1.494 1.4973 1.5055 1.3816 1.548 1.5478 1.1029 1.5468 1.5468 1.1063 1.5333 1.105 1.1043 1.105 1.1048 1.1041 1.105 1.1014 1.105 1.1056 1.1013 1.1049 1.1056 1.1016 1.1027 1.5313 1.1032 1.1075 1.5258 1.1068 1.1065 1.1037 1.1039 1.1063 1.1036 1.1031 1.1059 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 A81 3 1 1 1 2 2 5 3 3 8 8 9 7 7 7 11 11 12 7 7 7 13 13 14 4 4 7 8 8 8 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 9 9 9 31 31 32 1 1 1 10 10 34 5 5 5 18 18 36 6 6 6 19 19 38 16 16 16 40 40 41 17 17 17 43 43 44 1 3 3 3 3 3 3 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 2 5 6 5 6 6 16 17 9 10 10 11 12 20 12 20 20 13 14 21 14 21 21 7 15 15 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 10 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 94.2647 118.2088 105.9319 99.2085 114.9914 118.6361 96.6573 118.6434 117.3529 117.7338 122.7033 119.5624 111.5092 111.5909 106.8081 112.1311 107.275 107.1845 111.8194 111.7873 104.9797 112.3939 107.6582 107.7521 123.0106 118.8246 118.1641 111.791 110.8787 109.8686 108.2109 107.5946 108.3747 111.8005 110.9251 109.7994 108.2307 107.5958 108.3662 110.5626 110.992 109.5234 108.78 108.6665 108.2528 110.4848 111.0459 109.5666 108.7687 108.6729 108.2386 105.1638 107.5804 107.7059 113.1302 113.5794 109.2952 112.2711 102.9396 108.8555 111.7104 111.3334 109.3772 106.1269 108.648 108.7594 111.9045 112.007 109.2583 111.4468 110.9899 109.5995 108.4537 107.9979 108.2492 110.8553 110.6343 109.7365 108.6269 108.3887 108.5336 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 3 3 3 1 2 6 1 2 5 3 3 3 3 3 3 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 7 7 7 12 12 12 20 20 20 7 7 7 11 11 11 20 20 20 7 7 7 14 14 14 21 21 21 7 7 7 13 13 13 21 21 21 4 4 4 7 7 7 5 5 5 36 36 36 37 37 37 6 6 6 38 38 38 39 39 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 3 3 15 15 15 5 5 5 6 6 6 16 16 16 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 2 5 6 10 34 35 16 16 16 17 17 17 18 36 37 19 38 39 11 12 20 11 12 20 13 14 21 13 14 21 4 15 4 15 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 34 35 1 34 35 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 -179.6211 -48.9518 50.7438 174.5292 -64.6202 53.0909 -103.9263 28.5594 154.4859 177.1201 47.7657 -75.4891 79.1781 -160.5406 -44.5516 -177.1586 -56.6654 62.1671 -63.6797 62.5798 179.4176 116.5606 -117.18 -0.3421 116.9347 -116.0541 0.488 -63.2977 63.7134 -179.7444 179.6555 -0.0362 -0.1001 -179.7917 64.9083 -55.9363 -175.7103 -61.0541 178.1013 58.3273 -178.4729 60.6825 -59.0915 -64.7904 56.1183 175.8664 61.1275 -177.9639 -58.2157 178.6003 -60.491 59.2571 65.3659 -55.4462 -174.9179 -61.3167 177.8713 58.3995 -179.8222 59.3657 -60.106 -64.7891 55.9925 175.5079 61.9107 -177.3077 -57.7923 -179.639 -58.8575 60.658 1.6867 -115.4466 119.209 -178.6084 64.2583 -61.0861 -67.2913 53.7045 173.2192 177.6522 -61.352 58.1627 55.0441 176.0399 -64.4454 -60.8894 59.687 179.4191 -179.2496 -58.6732 61.059 57.6615 178.2378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 301.2370609999998 AuxInfo=1/0/N:18,19,11,12,13,14,16,17,15,8,9,10,7,4,5,6,3,2,1/E:(1,2)(3,4,5,6)(7,8)(10,11)(15,16)/CRV:12.3,14.1,17.4,18.1/rA:45SS1P4O1OONCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s7;s7;s4s7;s8;s8;s9;s9;s1s10;s5;s6;s16;s17;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.476594 0.000000 2.070557 1.914019 0.000000 2.550944 6.006041 4.563879 0.000000 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AuxInfo=1/0/N:11,12,13,14,15,8,9,10,7,4,1;18,19,16,17,5,6,3,2/E:(1,2,3,4)(6,7);(1,2)(3,4)(5,6)/CRV:8.3,10.1,11.1;8.1/rA:45S1S1PO1OONCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;;s7;s7;s4s7;s8;s8;s9;s9;s1s10;s5;s6;s16;s17;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.734634 0.000000 2.280686 2.069675 0.000000 2.745410 6.473572 4.893459 0.000000 3.242206 3.235602 1.761911 5.333671 0.000000 3.083709 3.282668 1.742379 5.244476 2.617635 0.000000 4.069745 7.527029 5.576746 2.338526 5.483056 5.425674 0.000000 4.784505 7.803944 5.748434 3.711414 5.357669 5.307406 1.497253 0.000000 5.209114 8.828581 6.953660 2.830963 6.904890 6.867681 1.505503 2.570268 0.000000 2.742195 6.336896 4.495047 1.278636 4.675832 4.585996 1.381635 2.527059 2.495582 0.000000 5.775613 8.626126 6.599228 4.657481 5.833853 6.353145 2.517474 1.548000 3.129799 3.581438 0.000000 5.805501 8.751760 6.708495 4.658708 6.491412 5.918452 2.518505 1.547772 3.120756 3.586926 2.568490 0.000000 5.519314 9.117198 7.372499 3.038729 7.212993 7.628138 2.527901 3.640780 1.546818 3.095889 3.719318 4.510697 0.000000 5.542881 9.224169 7.458037 3.043778 7.741534 7.255418 2.527421 3.633146 1.546817 3.098883 4.514824 3.700230 2.570671 0.000000 1.907463 5.044695 3.080091 2.424153 3.271365 3.119827 2.501975 2.915762 3.897994 1.533331 3.977160 3.986796 4.513803 4.512709 0.000000 4.185886 3.485005 2.799974 6.226811 1.489692 3.994987 6.523234 6.457691 7.851394 5.710894 6.678755 7.719274 7.909570 8.793929 4.471470 0.000000 4.538881 3.677130 2.767653 6.718064 3.254649 1.493973 6.692493 6.338918 8.162247 5.985416 7.283655 6.806017 8.979745 8.580590 4.505945 4.426705 0.000000 4.068886 4.105198 3.474373 5.745193 2.508608 4.926851 6.316182 6.515091 7.463959 5.453014 6.614005 7.928212 7.237323 8.446310 4.528897 1.531294 5.665818 0.000000 5.398923 5.081245 4.057590 7.186579 4.529192 2.413784 6.865430 6.352960 8.278669 6.363817 7.408776 6.466609 9.310959 8.563314 5.033527 5.808284 1.525799 7.013629 0.000000 4.223589 6.906120 4.836744 3.842948 4.395191 4.315249 2.100772 1.102925 3.469629 2.564898 2.150991 2.149594 4.437120 4.425357 2.321649 5.576032 5.282265 5.823428 5.360691 0.000000 6.098503 9.609850 7.657264 3.891839 7.448025 7.425946 2.085985 2.501429 1.106263 3.357249 2.746272 2.737286 2.157452 2.158689 4.586313 8.405840 8.615524 8.099963 8.612449 3.571472 0.000000 6.527980 9.582057 7.566350 4.990168 6.866631 7.346535 2.840218 2.210724 2.882557 4.083050 1.104997 2.853515 3.359807 4.266755 4.787139 7.669621 8.325669 7.477368 8.398809 3.089802 2.204007 0.000000 5.438952 8.177668 6.228579 4.492973 5.316846 6.261735 2.756375 2.198671 3.444286 3.510362 1.104271 3.528579 3.626379 4.933107 3.813646 5.971582 7.232172 5.753017 7.580885 2.501655 3.316283 1.789722 0.000000 6.435053 8.961929 6.934233 5.625254 6.015986 6.527951 3.467115 2.186331 4.152660 4.467826 1.105003 2.802528 4.812157 5.450304 4.591808 6.856544 7.258911 6.982084 7.283089 2.476307 3.650285 1.783321 1.791578 0.000000 6.555056 9.700322 7.666030 4.990566 7.459955 6.954723 2.840639 2.210528 2.871678 4.087428 2.854114 1.104848 4.256609 3.343290 4.795000 8.633623 7.889886 8.715506 7.537807 3.088715 2.192005 2.695515 3.871738 3.185128 0.000000 5.493764 8.401874 6.424214 4.497132 6.485590 5.488322 2.759773 2.198957 3.432584 3.521532 3.528843 1.104136 4.925478 3.600256 3.831452 7.820632 6.390115 8.101759 5.932648 2.499409 3.305584 3.871939 4.373207 3.807718 1.789716 0.000000 6.462446 9.084227 7.039425 5.626244 6.658961 6.104362 3.467355 2.185267 4.145044 4.472168 2.800523 1.105037 5.449144 4.793376 4.600430 7.878566 6.777978 8.243604 6.318136 2.474762 3.642354 3.182079 3.806379 2.580301 1.783241 1.791399 0.000000 4.928089 8.531205 6.933460 2.413468 6.936925 7.372021 2.833980 4.168769 2.191433 2.881771 4.441218 5.144994 1.101367 2.838715 4.288644 7.572287 8.790961 6.791625 9.242127 4.776168 3.081881 4.278546 4.193206 5.545586 5.037774 5.393801 6.125869 0.000000 5.694304 9.096615 7.329033 3.568696 6.911700 7.661560 2.764638 3.556810 2.199584 3.389701 3.215563 4.638117 1.104963 3.531171 4.586661 7.479598 8.946477 6.771873 9.357345 4.295484 2.501505 2.870263 2.897439 4.273585 4.467616 5.237800 5.429603 1.793746 0.000000 6.544077 10.175444 8.455828 3.948865 8.317921 8.686900 3.474281 4.494478 2.181307 4.124340 4.465800 5.140776 1.105616 2.801332 5.582798 8.993580 10.040104 8.273194 10.313802 5.390734 2.484570 3.871764 4.468067 5.510683 4.668056 5.570289 6.072292 1.793003 1.791259 0.000000 4.948185 8.641827 7.019347 2.415200 7.496292 6.961715 2.827582 4.155354 2.190422 2.878030 5.144631 4.417644 2.842261 1.101340 4.279187 8.516469 8.357866 8.104794 8.449628 4.757057 3.082073 5.044642 5.397352 6.121986 4.259813 4.161527 5.521805 2.666792 3.858240 3.180965 0.000000 5.742637 9.288128 7.484287 3.583945 7.832930 7.027549 2.768949 3.546907 2.200223 3.402213 4.636786 3.192751 3.531383 1.104906 4.593392 9.012857 8.261620 8.846860 8.058877 4.280006 2.500436 4.472283 5.239807 5.424027 2.851746 2.867443 4.249162 3.858411 4.375926 3.803578 1.793551 0.000000 6.560124 10.268247 8.528405 3.947435 8.779835 8.360409 3.474646 4.491957 2.181845 4.124396 5.152432 4.451540 2.797207 1.105594 5.580598 9.779946 9.684426 9.348005 9.644542 5.383889 2.490351 4.686717 5.585236 6.081973 3.859581 4.444999 5.497201 3.167462 3.803272 2.572714 1.793036 1.791033 0.000000 2.474147 5.150027 3.167856 3.150553 3.528702 2.592828 2.879775 2.958324 4.299904 2.211739 4.237137 3.653270 5.203556 4.728166 1.101636 4.916566 3.892111 5.265222 4.153228 2.214091 4.859857 5.082570 4.315355 4.679121 4.581872 3.283375 4.155531 5.091119 5.349504 6.221534 4.576061 4.545387 5.829011 0.000000 2.476653 5.037570 3.037511 3.177113 2.619525 3.247011 2.865925 2.921563 4.295148 2.218066 3.610143 4.202114 4.744182 5.198484 1.102716 3.717592 4.459924 3.814942 5.131657 2.171520 4.843169 4.544516 3.243915 4.104831 5.049940 4.289414 4.636578 4.615461 4.553588 5.843262 5.089847 5.338924 6.217755 1.797889 0.000000 5.052775 4.433807 3.653169 6.874323 2.042640 4.527490 6.831975 6.548939 8.167733 6.211392 6.575450 7.788917 8.245575 9.229677 4.993371 1.103249 4.745904 2.193601 6.020637 5.657237 8.595388 7.585295 5.862335 6.595610 8.707785 8.002191 7.811630 8.036832 7.702392 9.317072 9.071198 9.420039 10.198912 5.373155 4.087062 0.000000 4.619895 2.890166 2.903046 6.939188 2.124197 4.166011 7.425480 7.401182 8.768888 6.513763 7.721997 8.597512 8.851771 9.612623 5.209980 1.107524 4.382118 2.192127 5.865138 6.478955 9.370456 8.724327 7.050403 7.887839 9.544697 8.604002 8.751200 8.443878 8.481749 9.937720 9.258817 9.798908 10.620064 5.559153 4.594562 1.804042 0.000000 4.880367 3.181647 2.953866 7.287734 3.738502 2.124717 7.540685 7.317338 8.986929 6.702299 8.285868 7.812527 9.743448 9.328255 5.230021 4.693539 1.106805 5.926191 2.193877 6.278257 9.517269 9.320983 8.177733 8.311440 8.881344 7.340923 7.838193 9.456603 9.744783 10.806952 9.002673 9.036012 10.433064 4.696273 5.245354 5.128402 4.389108 0.000000 4.938458 3.936806 3.000516 7.077805 2.865598 2.125896 6.866672 6.368730 8.368199 6.251715 7.102672 6.947353 9.105376 8.968155 4.739898 3.876120 1.106466 5.258976 2.194896 5.271315 8.752364 8.186154 6.970586 6.972028 8.044897 6.697595 6.813716 8.973355 8.937260 10.184136 8.819461 8.706234 10.062108 4.257421 4.430103 3.977317 3.874569 1.804751 0.000000 3.529652 3.600384 3.216111 5.351431 2.847721 4.857523 6.323164 6.743716 7.413065 5.280898 7.024021 8.129830 7.157275 8.237493 4.426273 2.190664 5.742441 1.103723 7.111278 6.094206 8.170541 7.842080 6.208010 7.515346 8.892383 8.190043 8.562921 6.564344 6.834641 8.177678 7.761688 8.669407 9.135670 5.202746 3.956022 3.114419 2.523956 5.880361 5.534582 0.000000 3.981077 4.888574 3.839446 5.163092 2.736270 5.101895 5.518163 5.710161 6.598437 4.799071 5.669956 7.185018 6.306491 7.689498 4.066621 2.185076 5.974413 1.103928 7.183798 5.128049 7.182001 6.482653 4.751118 6.086204 7.903013 7.465684 7.524169 5.942680 5.762364 7.329154 7.436490 8.140263 8.547666 4.908188 3.255194 2.559566 3.110507 6.406891 5.569897 1.791151 0.000000 5.128950 4.779953 4.467874 6.715130 3.453438 5.933191 7.279190 7.454231 8.362000 6.468111 7.401339 8.897127 8.008494 9.399801 5.612207 2.169202 6.542993 1.106345 7.929997 6.794254 8.969692 8.228225 6.469855 7.727790 9.658179 9.130629 9.177091 7.561445 7.461345 9.003117 9.065668 9.850936 10.259403 6.359859 4.859648 2.519585 2.556837 6.733716 6.044210 1.787959 1.790970 0.000000 5.420186 5.718273 4.348064 6.861340 4.543422 2.670048 6.208623 5.526642 7.605610 5.904509 6.543309 5.541146 8.704940 7.962057 4.667257 5.896942 2.178277 7.040823 1.103584 4.559132 7.829666 7.515853 6.810948 6.342577 6.616509 5.074817 5.297934 8.753312 8.718912 9.682331 7.976703 7.419920 9.021561 3.726857 4.712644 5.997297 6.149156 3.110022 2.535422 7.234791 7.046348 7.982853 0.000000 5.351364 5.223125 4.304716 7.058507 5.126170 2.656387 6.925986 6.576913 8.260748 6.359533 7.791433 6.573922 9.349474 8.345769 5.144825 6.452824 2.175088 7.539354 1.103056 5.673249 8.655510 8.717638 8.021947 7.771668 7.592033 5.878863 6.544996 9.227740 9.523975 10.314552 8.159610 7.785059 9.413794 4.201429 5.467073 6.804702 6.477931 2.536683 3.108022 7.490059 7.709907 8.504903 1.792279 0.000000 6.439454 5.677472 4.909688 8.284301 5.253794 3.389190 7.893477 7.282039 9.309806 7.440060 8.255758 7.330722 10.353892 9.614862 6.094343 6.399728 2.165799 7.719734 1.105890 6.280652 9.589795 9.258205 8.437430 8.022440 8.401328 6.827964 7.062931 10.313082 10.361141 11.356303 9.532661 9.076208 10.687543 5.230083 6.110361 6.503926 6.352729 2.539605 2.547200 7.880543 7.956219 8.560287 1.791898 1.793102 0.000000 0.4026942 0.1412302 0.1302524 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 258 258 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 75940 LenC2= 13490 LenP2D= 39446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.79D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 257 257 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1888.81020585795 -1888.41101391469 0.399191943260 -1889.06607343709 -0.655059522398 -1888.33355503172 0.732518405367 -1889.38349797468 -1.049942942966 -1889.39999129279 -0.016493318106 -1889.41432834354 -0.014337050753 -1889.41539942895 -0.001071085409 -1889.41544847756 -0.000049048608 -1889.41546932161 -0.000020844045 -1889.41558087151 -0.000111549904 -1889.41557842908 0.000002442426 -1889.41558233968 -0.000003910594 -1889.41558271373 -0.000000374055 -1889.41558287070 -0.000000156962 -1889.41558287436 -0.000000003663 -1889.41558287460 -0.000000000245 -1889.41558287461 -0.000000000008 -1889.41558287 18 1.883937981739e+03 -8.596439614151e+03 2.753931525327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 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. Integral accuracy reduced to 1.0D-05 until final iterations. -6.02162326e-01 -3.45084689e-01 2.86496183e+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 43 44 45 16 16 15 8 8 8 7 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 1 1 1 1 1 1 1 1 -0.028792877 0.007021650 -0.044563224 0.060355757 0.004256904 -0.051533580 -0.022140524 -0.000252590 0.008730633 -0.017785440 0.009473458 -0.068108579 -0.000122922 0.024953767 0.025409832 -0.002449063 -0.030549311 0.018151527 0.006764700 -0.000941246 0.005530309 0.006912065 0.000239103 -0.004047831 0.002677335 -0.000715877 0.004273985 -0.011625585 -0.007884986 0.065329597 0.001373518 0.005443024 0.002750324 0.000951675 -0.006111924 0.001254793 0.002005716 0.006272838 -0.007586761 0.001599094 -0.004182123 -0.008796143 -0.001602542 -0.003407541 0.026796209 -0.001336365 0.011077976 0.008699525 -0.002343718 -0.012742897 0.005615366 0.001548250 0.005629458 0.004506951 0.001023925 -0.006647209 0.002919399 -0.011244591 0.000917974 -0.004538090 0.007862049 0.000738127 -0.008091744 -0.005617807 -0.001397956 -0.000659411 0.003388874 0.003658839 -0.002072150 0.001725174 -0.001753850 0.006104680 -0.005566085 0.001958529 -0.000178341 0.003156726 -0.003186198 -0.003010032 0.001789331 0.000022875 0.006351414 0.000002116 -0.002270115 0.001136234 0.000722036 0.004461361 0.006277497 -0.008124265 -0.000539115 -0.000194292 -0.000002795 0.001820891 0.001662396 0.000323962 -0.005937058 0.004904798 -0.008046753 0.001199022 0.000045881 0.001150009 0.003450746 -0.004245412 0.000920406 -0.002379643 -0.004958360 0.003983078 0.001006441 -0.000367515 0.001597816 -0.002316184 0.001680448 0.001755482 0.001631419 0.002156236 0.003923639 -0.001209390 -0.000645336 -0.000468650 0.001625199 -0.003657649 -0.000333185 -0.003928141 0.003106530 0.005480706 0.003032947 0.002335691 -0.000043279 0.003023374 0.004001217 -0.000551047 -0.000599211 -0.003936535 0.005204056 -0.003963361 0.001459512 0.068108579 0.013477922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1889.46342063474 -1889.46354764782 -0.000127013084 -1889.46353787155 0.000009776269 -1889.46354878560 -0.000010914044 -1889.46343368623 0.000115099365 -1889.46343457110 -0.000000884865 -1889.46343356200 0.000001009096 -1889.46343519672 -0.000001634721 -1889.46343529727 -0.000000100547 -1889.46343529842 -0.000000001153 -1889.46343529876 -0.000000000339 -1889.46343529890 -0.000000000143 -1889.46343529886 0.000000000039 -1889.46343530 13 1.882384635576e+03 -8.496569270421e+03 2.704961832601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.102903 -88.057582 -76.483252 -18.791428 -18.790849 -18.737416 -14.037570 -10.006466 -9.961673 -9.955790 -9.954964 -9.948020 -9.940834 -9.905045 -9.904809 -9.895914 -9.890691 -9.882735 -9.882399 -7.702031 -7.658113 -6.453756 -5.725817 -5.721582 -5.710322 -5.684445 -5.670850 -5.670554 -4.670392 -4.669945 -4.669058 -0.952594 -0.949801 -0.920971 -0.861368 -0.736959 -0.728554 -0.708393 -0.693636 -0.683071 -0.664709 -0.639693 -0.617470 -0.616655 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-0.12769 -0.22481 -0.02384 -0.01761 0.41634 -0.33471 -0.05606 0.00269 -0.03214 -0.00035 -0.00767 -0.06525 0.23490 -0.04055 -0.01087 0.02764 -0.03076 0.02772 -0.00117 -0.00172 0.00444 0.00550 -0.00290 -0.01685 0.00521 0.00758 0.01348 0.00909 0.04696 0.02775 -0.07499 0.00009 0.03033 -0.07163 0.00700 -0.08729 0.02116 0.00189 0.00038 -0.00280 -0.01805 -0.00318 0.00000 0.00125 0.00148 0.00274 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74119 1.22711 0.98059 1.00606 1.10288 0.90603 1.78649 1.80983 1.79459 0.21340 0.20948 0.21197 0.53251 0.84048 0.64226 0.39376 0.91809 0.55611 0.74114 1.22722 0.97890 1.00909 1.07901 0.93424 1.78959 1.80411 1.79931 0.21328 0.21121 0.21175 0.57318 0.75384 0.69628 0.52255 0.92339 0.78480 0.74241 1.22705 0.95729 1.02383 1.01450 0.63538 1.83103 1.82670 1.82779 0.16377 0.16695 0.16553 0.58005 0.50419 0.53611 0.54401 0.38319 0.31386 1.13253 0.85916 0.97059 0.88018 1.29039 1.04689 1.03381 0.43677 0.38159 0.25451 1.13250 0.85933 0.94304 0.94941 1.22653 1.07987 1.06841 0.46006 0.35263 0.39945 1.13251 0.85931 0.94232 0.96637 1.11751 1.03473 1.22392 0.41020 0.34248 0.45011 1.15925 0.83102 0.81968 0.72970 0.95490 1.13549 0.97067 0.07341 0.38703 0.09255 1.17439 0.81415 0.73490 0.56420 0.93893 0.86560 0.77148 0.16120 0.05892 0.02768 1.17441 0.81415 0.73666 0.54462 0.75224 0.89136 0.92483 0.06057 0.02322 0.07044 1.17452 0.81414 0.78697 0.22805 0.88420 0.76420 0.83869 0.00716 0.13481 0.04081 1.17425 0.81432 0.72596 0.68424 0.92184 0.89761 0.88833 0.21488 0.17698 0.16452 1.17425 0.81432 0.72592 0.68485 0.91099 0.87182 0.92542 0.19499 0.14018 0.22152 1.17423 0.81430 0.72346 0.70752 0.92487 0.84958 0.93845 0.20941 0.11918 0.24128 1.17423 0.81430 0.72343 0.70754 0.91592 0.89575 0.90147 0.20036 0.18705 0.18142 1.17428 0.81407 0.70933 0.88213 0.84352 0.96093 0.85656 0.10001 0.27113 0.18880 1.17447 0.81426 0.75057 0.59473 0.88010 0.72951 0.95529 0.13364 0.03780 0.19224 1.17446 0.81426 0.75059 0.59803 0.80802 0.85531 0.90230 0.09932 0.05902 0.14105 1.17424 0.81442 0.72864 0.66777 0.91169 0.87937 0.92568 0.19023 0.13633 0.21381 1.17423 0.81437 0.72779 0.67500 0.91703 0.86865 0.93020 0.19972 0.12703 0.22405 0.52193 0.23358 0.52141 0.28880 0.51078 0.27414 0.50969 0.26148 0.50906 0.27088 0.51090 0.27415 0.50960 0.25949 0.50907 0.27132 0.50544 0.22166 0.51151 0.27442 0.50989 0.28137 0.50544 0.22148 0.51153 0.27318 0.50986 0.28169 0.50275 0.18373 0.50289 0.19706 0.51485 0.26044 0.50921 0.25607 0.51202 0.25886 0.51392 0.26236 0.50769 0.24677 0.50853 0.26987 0.50688 0.27847 0.50920 0.26799 0.50811 0.25483 0.50660 0.28255 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 43 44 45 S S P O O O N 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 H H H H H H H H 0.127160 -0.252872 0.556358 -0.286435 -0.471237 -0.479450 -0.153691 -0.111452 0.007505 0.326446 -0.662943 -0.664267 -0.702278 -0.701462 -0.800754 -0.262611 -0.202364 -0.642184 -0.658077 0.244489 0.189790 0.215079 0.228830 0.220059 0.214943 0.230915 0.219609 0.272901 0.214070 0.208737 0.273081 0.215291 0.208454 0.313522 0.300050 0.224717 0.234727 0.229115 0.223716 0.245536 0.221599 0.214646 0.222815 0.237063 0.210855 0.00000 -1.07761259e+00 -4.47323451e-01 2.85486034e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7390 -1.1370 7.2563 7.8390 -134.2441 -131.4750 -150.6130 1.1006 4.8742 1.5076 4.5333 7.3023 -11.8356 1.1006 4.8742 1.5076 -209.8414 -19.0639 139.2562 -5.2207 -11.7827 100.9812 -58.3020 -11.4882 47.6572 -1.2022 -8287.1287 -2102.2389 -1785.3805 72.9098 664.1745 131.6662 154.5340 464.4211 149.0546 -1626.9833 -1773.0826 -657.2131 53.4669 182.9659 62.1166 0 -1889.4634353 5.795E-9 2.775E-5 3.3703696,5.4291038,-8.7994734,0.8182521,3.623868,1.1208917 C01 [X(C12H26N1O3P1S2)] -1.0776126 -0.4473235 2.8548603 @ -0.000031067 -0.000022853 0.000046514 0.000092629 0.000009697 -0.000031494 -0.000093172 -0.000053622 0.000167313 0.000008326 0.000000591 -0.000017873 0.000019096 0.000061468 -0.000073219 -0.000007139 0.000050196 -0.000102386 0.000037555 0.000001754 -0.000026706 -0.000045366 -0.000005917 0.000010816 0.000001091 0.000015787 0.000002295 0.000003457 0.000006950 0.000015407 -0.000003882 0.000008836 0.000007299 -0.000003155 -0.000020896 -0.000015804 0.000001223 0.000021247 0.000000001 0.000001048 -0.000005821 -0.000022756 0.000016564 0.000029132 -0.000004812 -0.000009018 -0.000063804 0.000019070 -0.000016811 -0.000009161 -0.000002683 -0.000021916 0.000011622 -0.000024755 -0.000004551 0.000019619 -0.000018500 0.000020302 -0.000012234 0.000003240 -0.000020217 0.000002744 0.000014834 0.000023417 -0.000015711 -0.000004785 -0.000006164 -0.000023984 0.000008273 -0.000005999 -0.000005184 -0.000002199 0.000026163 -0.000006071 -0.000002071 -0.000003759 0.000008533 0.000010711 -0.000008087 -0.000005911 -0.000015052 -0.000008123 0.000005432 0.000021088 -0.000006833 -0.000005685 -0.000005363 0.000011004 -0.000000231 0.000009809 -0.000004029 0.000003606 0.000010159 -0.000003222 0.000015521 -0.000010192 0.000012340 0.000003512 0.000000021 -0.000013441 -0.000017150 -0.000016377 -0.000001693 0.000005408 0.000005388 0.000003171 0.000022501 0.000025462 0.000018442 -0.000005527 -0.000008445 0.000003850 -0.000012143 -0.000026112 0.000001842 0.000003561 0.000019335 -0.000000207 -0.000001605 0.000032037 0.000017712 -0.000001192 0.000003648 -0.000013513 -0.000018373 0.000033627 0.000012821 -0.000010039 -0.000023598 0.000002771 0.000013979 0.000001950 -0.000003461 0.000001420 -0.000013111 301.2370609999998 AuxInfo=1/0/N:11,12,13,14,15,8,9,10,7,4,1;18,19,16,17,5,6,3,2/E:(1,2,3,4)(6,7);(1,2)(3,4)(5,6)/CRV:8.3,10.1,11.1;8.1/rA:45S1S1PO1OONCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;;s7;s7;s4s7;s8;s8;s9;s9;s1s10;s5;s6;s16;s17;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000216829 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C12H26NO3PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.2370609999998 0 1 AuxInfo=1/0/N:11,12,13,14,15,8,9,10,7,4,1;18,19,16,17,5,6,3,2/E:(1,2,3,4)(6,7);(1,2)(3,4)(5,6)/CRV:8.3,10.1,11.1;8.1/rA:45S1S1PO1OONCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;;s7;s7;s4s7;s8;s8;s9;s9;s1s10;s5;s6;s16;s17;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10816.inp" -scrdir="/scratch/" chk=000216829-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 000216829 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 32 32 31 16 16 16 14 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 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 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 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 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| 0.000622 0.000114 0.092314 0.025727 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.786518e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2019.7593428858 266 596 266 88 88 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 45 45 45 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 0 0 0 301.2370609999998 AuxInfo=1/0/N:11,12,13,14,15,8,9,10,7,4,1;18,19,16,17,5,6,3,2/E:(1,2,3,4)(6,7);(1,2)(3,4)(5,6)/CRV:8.3,10.1,11.1;8.1/rA:45S1S1PO1OONCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;;s7;s7;s4s7;s8;s8;s9;s9;s1s10;s5;s6;s16;s17;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.734635 0.000000 2.280686 2.069674 0.000000 2.745411 6.473573 4.893459 0.000000 3.242206 3.235602 1.761911 5.333671 0.000000 3.083709 3.282668 1.742379 5.244476 2.617635 0.000000 4.069745 7.527029 5.576747 2.338526 5.483057 5.425674 0.000000 4.784505 7.803944 5.748434 3.711414 5.357669 5.307406 1.497253 0.000000 5.209114 8.828582 6.953661 2.830963 6.904891 6.867682 1.505502 2.570268 0.000000 2.742195 6.336896 4.495047 1.278636 4.675832 4.585996 1.381635 2.527059 2.495583 0.000000 5.775613 8.626126 6.599228 4.657481 5.833854 6.353145 2.517474 1.548000 3.129799 3.581438 0.000000 5.805501 8.751760 6.708494 4.658709 6.491412 5.918452 2.518505 1.547772 3.120756 3.586926 2.568490 0.000000 5.519314 9.117198 7.372499 3.038729 7.212993 7.628138 2.527901 3.640779 1.546818 3.095889 3.719318 4.510696 0.000000 5.542881 9.224168 7.458037 3.043777 7.741535 7.255418 2.527420 3.633146 1.546817 3.098883 4.514824 3.700231 2.570671 0.000000 1.907462 5.044695 3.080091 2.424153 3.271365 3.119827 2.501975 2.915762 3.897995 1.533331 3.977160 3.986796 4.513803 4.512709 0.000000 4.185887 3.485006 2.799975 6.226812 1.489693 3.994987 6.523235 6.457692 7.851394 5.710894 6.678756 7.719274 7.909570 8.793929 4.471471 0.000000 4.538882 3.677130 2.767653 6.718065 3.254649 1.493973 6.692493 6.338919 8.162248 5.985416 7.283656 6.806016 8.979745 8.580590 4.505945 4.426705 0.000000 4.068886 4.105199 3.474373 5.745193 2.508608 4.926851 6.316182 6.515091 7.463959 5.453013 6.614005 7.928212 7.237323 8.446309 4.528897 1.531294 5.665819 0.000000 5.398923 5.081245 4.057590 7.186580 4.529193 2.413784 6.865431 6.352960 8.278669 6.363817 7.408777 6.466609 9.310959 8.563314 5.033527 5.808285 1.525799 7.013629 0.000000 4.223589 6.906121 4.836744 3.842949 4.395192 4.315250 2.100772 1.102925 3.469629 2.564898 2.150990 2.149593 4.437119 4.425357 2.321649 5.576032 5.282266 5.823428 5.360692 0.000000 6.098502 9.609850 7.657264 3.891839 7.448026 7.425946 2.085984 2.501429 1.106262 3.357249 2.746271 2.737286 2.157451 2.158689 4.586313 8.405839 8.615524 8.099963 8.612449 3.571471 0.000000 6.527980 9.582057 7.566350 4.990168 6.866632 7.346536 2.840219 2.210724 2.882557 4.083051 1.104997 2.853516 3.359807 4.266755 4.787140 7.669621 8.325669 7.477368 8.398810 3.089802 2.204007 0.000000 5.438952 8.177668 6.228580 4.492973 5.316847 6.261735 2.756375 2.198671 3.444287 3.510362 1.104272 3.528579 3.626378 4.933107 3.813646 5.971582 7.232172 5.753017 7.580885 2.501655 3.316283 1.789723 0.000000 6.435053 8.961929 6.934233 5.625254 6.015987 6.527951 3.467115 2.186331 4.152659 4.467826 1.105003 2.802528 4.812156 5.450304 4.591808 6.856544 7.258912 6.982084 7.283090 2.476307 3.650285 1.783321 1.791578 0.000000 6.555056 9.700321 7.666029 4.990566 7.459955 6.954722 2.840638 2.210527 2.871677 4.087428 2.854113 1.104848 4.256608 3.343290 4.795000 8.633623 7.889886 8.715506 7.537808 3.088715 2.192005 2.695515 3.871738 3.185127 0.000000 5.493764 8.401874 6.424215 4.497132 6.485590 5.488322 2.759773 2.198957 3.432584 3.521532 3.528843 1.104136 4.925478 3.600257 3.831452 7.820632 6.390115 8.101759 5.932649 2.499409 3.305584 3.871939 4.373208 3.807718 1.789716 0.000000 6.462445 9.084227 7.039425 5.626244 6.658961 6.104362 3.467355 2.185267 4.145043 4.472168 2.800522 1.105037 5.449143 4.793376 4.600430 7.878566 6.777978 8.243604 6.318137 2.474761 3.642354 3.182079 3.806379 2.580301 1.783242 1.791400 0.000000 4.928089 8.531205 6.933461 2.413467 6.936926 7.372021 2.833980 4.168769 2.191433 2.881771 4.441218 5.144995 1.101367 2.838714 4.288644 7.572288 8.790961 6.791625 9.242128 4.776168 3.081881 4.278546 4.193207 5.545586 5.037773 5.393801 6.125869 0.000000 5.694304 9.096616 7.329033 3.568696 6.911701 7.661560 2.764639 3.556810 2.199585 3.389702 3.215563 4.638117 1.104963 3.531171 4.586662 7.479598 8.946477 6.771873 9.357346 4.295484 2.501504 2.870263 2.897439 4.273584 4.467616 5.237800 5.429603 1.793746 0.000000 6.544076 10.175444 8.455828 3.948864 8.317921 8.686900 3.474281 4.494478 2.181307 4.124341 4.465800 5.140776 1.105617 2.801332 5.582799 8.993580 10.040104 8.273194 10.313803 5.390735 2.484570 3.871765 4.468067 5.510683 4.668056 5.570290 6.072293 1.793003 1.791259 0.000000 4.948184 8.641826 7.019346 2.415199 7.496292 6.961714 2.827582 4.155353 2.190422 2.878030 5.144630 4.417644 2.842261 1.101339 4.279186 8.516469 8.357866 8.104793 8.449628 4.757056 3.082072 5.044641 5.397352 6.121985 4.259812 4.161527 5.521805 2.666791 3.858240 3.180965 0.000000 5.742636 9.288128 7.484286 3.583945 7.832930 7.027549 2.768948 3.546907 2.200222 3.402213 4.636785 3.192751 3.531382 1.104906 4.593392 9.012857 8.261620 8.846860 8.058878 4.280005 2.500436 4.472283 5.239807 5.424026 2.851745 2.867443 4.249163 3.858410 4.375925 3.803578 1.793551 0.000000 6.560123 10.268247 8.528405 3.947434 8.779835 8.360409 3.474645 4.491957 2.181844 4.124396 5.152431 4.451541 2.797206 1.105594 5.580597 9.779946 9.684426 9.348004 9.644542 5.383889 2.490351 4.686716 5.585236 6.081972 3.859581 4.444999 5.497201 3.167461 3.803271 2.572713 1.793036 1.791033 0.000000 2.474147 5.150027 3.167856 3.150553 3.528703 2.592828 2.879775 2.958324 4.299904 2.211739 4.237137 3.653270 5.203556 4.728166 1.101636 4.916567 3.892112 5.265223 4.153229 2.214091 4.859857 5.082571 4.315355 4.679121 4.581872 3.283375 4.155531 5.091119 5.349504 6.221534 4.576060 4.545386 5.829010 0.000000 2.476653 5.037570 3.037512 3.177114 2.619525 3.247011 2.865926 2.921563 4.295149 2.218066 3.610144 4.202114 4.744182 5.198484 1.102717 3.717592 4.459924 3.814942 5.131657 2.171520 4.843169 4.544516 3.243915 4.104831 5.049939 4.289414 4.636578 4.615462 4.553589 5.843263 5.089846 5.338924 6.217755 1.797889 0.000000 5.052775 4.433807 3.653169 6.874323 2.042640 4.527489 6.831976 6.548939 8.167733 6.211391 6.575451 7.788916 8.245575 9.229677 4.993371 1.103248 4.745904 2.193601 6.020637 5.657237 8.595388 7.585296 5.862335 6.595610 8.707785 8.002191 7.811629 8.036832 7.702392 9.317072 9.071197 9.420038 10.198912 5.373155 4.087061 0.000000 4.619895 2.890167 2.903046 6.939188 2.124196 4.166010 7.425481 7.401182 8.768888 6.513763 7.721997 8.597511 8.851770 9.612623 5.209980 1.107524 4.382118 2.192127 5.865139 6.478955 9.370455 8.724327 7.050402 7.887839 9.544696 8.604002 8.751199 8.443878 8.481749 9.937720 9.258816 9.798907 10.620064 5.559153 4.594561 1.804041 0.000000 4.880367 3.181647 2.953866 7.287735 3.738501 2.124717 7.540686 7.317338 8.986929 6.702299 8.285868 7.812527 9.743448 9.328255 5.230021 4.693539 1.106805 5.926191 2.193877 6.278257 9.517269 9.320984 8.177734 8.311440 8.881344 7.340923 7.838193 9.456603 9.744784 10.806952 9.002673 9.036013 10.433064 4.696274 5.245355 5.128401 4.389108 0.000000 4.938458 3.936806 3.000516 7.077805 2.865597 2.125895 6.866672 6.368729 8.368199 6.251714 7.102672 6.947353 9.105375 8.968155 4.739897 3.876120 1.106466 5.258976 2.194896 5.271315 8.752364 8.186154 6.970586 6.972029 8.044897 6.697595 6.813716 8.973354 8.937259 10.184136 8.819460 8.706234 10.062108 4.257421 4.430103 3.977317 3.874569 1.804751 0.000000 3.529653 3.600385 3.216112 5.351432 2.847721 4.857524 6.323165 6.743717 7.413066 5.280898 7.024022 8.129830 7.157276 8.237494 4.426274 2.190665 5.742442 1.103723 7.111279 6.094206 8.170541 7.842081 6.208010 7.515347 8.892383 8.190044 8.562921 6.564345 6.834642 8.177679 7.761688 8.669408 9.135670 5.202747 3.956022 3.114419 2.523956 5.880362 5.534582 0.000000 3.981078 4.888575 3.839446 5.163093 2.736270 5.101895 5.518164 5.710161 6.598438 4.799071 5.669957 7.185018 6.306491 7.689498 4.066622 2.185076 5.974414 1.103928 7.183799 5.128050 7.182001 6.482653 4.751118 6.086204 7.903013 7.465685 7.524168 5.942681 5.762364 7.329155 7.436490 8.140263 8.547666 4.908189 3.255194 2.559566 3.110506 6.406891 5.569897 1.791152 0.000000 5.128950 4.779953 4.467874 6.715130 3.453438 5.933191 7.279190 7.454231 8.362001 6.468111 7.401339 8.897127 8.008494 9.399801 5.612207 2.169202 6.542994 1.106345 7.929998 6.794255 8.969691 8.228225 6.469855 7.727790 9.658178 9.130629 9.177090 7.561446 7.461345 9.003117 9.065667 9.850936 10.259402 6.359860 4.859647 2.519585 2.556837 6.733716 6.044210 1.787959 1.790969 0.000000 5.420186 5.718272 4.348063 6.861340 4.543421 2.670047 6.208623 5.526642 7.605610 5.904509 6.543309 5.541146 8.704939 7.962057 4.667256 5.896941 2.178276 7.040823 1.103584 4.559132 7.829666 7.515853 6.810948 6.342577 6.616509 5.074817 5.297934 8.753312 8.718912 9.682331 7.976702 7.419920 9.021561 3.726857 4.712644 5.997297 6.149155 3.110022 2.535421 7.234791 7.046348 7.982852 0.000000 5.351364 5.223124 4.304715 7.058507 5.126170 2.656386 6.925986 6.576912 8.260748 6.359532 7.791432 6.573921 9.349474 8.345769 5.144825 6.452824 2.175088 7.539353 1.103055 5.673249 8.655509 8.717638 8.021947 7.771667 7.592032 5.878863 6.544995 9.227739 9.523974 10.314552 8.159609 7.785058 9.413794 4.201429 5.467073 6.804701 6.477930 2.536683 3.108021 7.490059 7.709906 8.504903 1.792278 0.000000 6.439454 5.677472 4.909688 8.284302 5.253794 3.389190 7.893477 7.282039 9.309806 7.440060 8.255758 7.330721 10.353892 9.614862 6.094343 6.399728 2.165798 7.719734 1.105890 6.280652 9.589795 9.258205 8.437429 8.022440 8.401328 6.827964 7.062931 10.313082 10.361141 11.356303 9.532661 9.076208 10.687543 5.230083 6.110361 6.503925 6.352728 2.539605 2.547199 7.880543 7.956219 8.560287 1.791897 1.793103 0.000000 C12H26NO3PS2 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 0 0 0 301.2370609999998 AuxInfo=1/0/N:11,12,13,14,15,8,9,10,7,4,1;18,19,16,17,5,6,3,2/E:(1,2,3,4)(6,7);(1,2)(3,4)(5,6)/CRV:8.3,10.1,11.1;8.1/rA:45S1S1PO1OONCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;;s7;s7;s4s7;s8;s8;s9;s9;s1s10;s5;s6;s16;s17;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4026942 0.1412302 0.1302524 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= 15931 NPrTT= 75940 LenC2= 13490 LenP2D= 39446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.79D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 257 257 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1888.84951488898 -1888.29428747106 0.555227417917 -1889.03763928173 -0.743351810673 -1887.18475193428 1.852887347452 -1889.37974042624 -2.194988491955 -1889.36112431100 0.018616115240 -1889.43965767910 -0.078533368100 -1889.46119702654 -0.021539347445 -1889.46329033297 -0.002093306428 -1889.46344522612 -0.000154893147 -1889.46347348605 -0.000028259929 -1889.46347579891 -0.000002312860 -1889.46346596181 0.000009837093 -1889.46346735647 -0.000001394657 -1889.46346687851 0.000000477955 -1889.46346748081 -0.000000602293 -1889.46346750559 -0.000000024781 -1889.46346750660 -0.000000001007 -1889.46346750697 -0.000000000372 -1889.46346750693 0.000000000041 -1889.46346750693 -0.000000000007 -1889.46346751 21 1.882384809808e+03 -8.496569497160e+03 2.704961876959e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234544 IEndB= 234544 NGot= 402653184 MDV= 402506303 LenX= 402506303 LenY= 402435106 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652464 using IRadAn= 2. 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= 740000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 5.53D+02 1.17D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 3.33D+02 4.57D+00. 135 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.43D+00 1.84D-01. 135 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 4.99D-04 1.76D-03. 68 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 4.35D-08 1.43D-05. 7 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 3.17D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 7.46D-16 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 8.35D-15 Solved reduced A of dimension 617 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.617 6.697 199.133 5.361 9.815 182.099 512.967 26.655 336.446 18.523 63.120 343.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5413.900S 2017-11-22T00:20:58.000+01:00 -88.10290 -88.05761 -76.48326 -18.79143 -18.79084 -18.73741 -14.03752 -10.00644 -9.96167 -9.95579 -9.95496 -9.94801 -9.94083 -9.90504 -9.90482 -9.89591 -9.89068 -9.88273 -9.88241 -7.70203 -7.65813 -6.45376 -5.72582 -5.72158 -5.71032 -5.68447 -5.67087 -5.67057 -4.67040 -4.66995 -4.66907 -0.95259 -0.94979 -0.92097 -0.86135 -0.73696 -0.72856 -0.70839 -0.69363 -0.68307 -0.66472 -0.63970 -0.61747 -0.61665 -0.57938 -0.56531 -0.56157 -0.55603 -0.50678 -0.47197 -0.47033 -0.45393 -0.43258 -0.42728 -0.42693 -0.41550 -0.41311 -0.40593 -0.39415 -0.39154 -0.38379 -0.37486 -0.37151 -0.36910 -0.35923 -0.35371 -0.34871 -0.34656 -0.34334 -0.34004 -0.32950 -0.32728 -0.32640 -0.32303 -0.31504 -0.31294 -0.30245 -0.30147 -0.29774 -0.28819 -0.28478 -0.25010 -0.24710 -0.21968 -0.21112 -0.21032 -0.20427 -0.20300 -0.09474 -0.03145 -0.02611 -0.02141 -0.01468 0.02077 0.05842 0.07705 0.08341 0.08477 0.09021 0.09261 0.10200 0.10258 0.10805 0.11155 0.11314 0.11475 0.11516 0.11620 0.12192 0.13182 0.13675 0.14668 0.15083 0.15419 0.16441 0.16464 0.16779 0.16872 0.16965 0.17321 0.18084 0.18745 0.18978 0.19094 0.19666 0.20085 0.20406 0.20495 0.20726 0.21126 0.22026 0.22880 0.24238 0.25765 0.26390 0.26768 0.26960 0.27040 0.27203 0.27768 0.28368 0.29055 0.29385 0.29892 0.30900 0.31271 0.31771 0.32560 0.32721 0.33414 0.33679 0.34064 0.35715 0.36367 0.36804 0.40437 0.40863 0.41445 0.41925 0.42090 0.42911 0.44057 0.44483 0.44743 0.47126 0.48949 0.49432 0.50204 0.50414 0.54137 0.54722 0.55854 0.57673 0.58608 0.59811 0.60209 0.61988 0.64186 0.65908 0.67287 0.68993 0.70400 0.72771 0.75102 0.76262 0.79182 0.79859 0.81052 0.81463 0.82449 0.84670 0.87153 0.88089 0.88364 0.89553 0.90683 0.93574 0.94121 0.95487 0.95924 0.98421 0.98544 0.99476 1.01164 1.02790 1.03466 1.05726 1.06796 1.07124 1.08092 1.08366 1.08648 1.09115 1.09424 1.10335 1.10592 1.11099 1.12125 1.14136 1.14914 1.16190 1.17925 1.20000 1.22058 1.23342 1.25091 1.25928 1.27314 1.29928 1.33377 1.41428 1.48471 1.51684 1.64493 1.71458 4.61710 4.68930 4.72910 5.12746 5.12937 5.14848 5.15176 5.21654 5.25931 6.27881 7.29834 7.37955 22.41558 22.46628 22.48705 22.48782 22.52686 22.60887 22.60987 22.61255 22.61880 22.63747 22.65134 22.65281 31.51723 41.43260 41.49553 41.57058 166.64415 191.48939 191.61242 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 43 44 45 S S P O O O N 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 H H H H H H H H 0.127550 -0.252774 0.555808 -0.286499 -0.471226 -0.479375 -0.153596 -0.111789 0.007702 0.326579 -0.662708 -0.664333 -0.702377 -0.701467 -0.800889 -0.262494 -0.202303 -0.642161 -0.658088 0.244522 0.189712 0.215016 0.228782 0.220029 0.214966 0.230950 0.219637 0.272901 0.214054 0.208758 0.273069 0.215280 0.208456 0.313517 0.300100 0.224721 0.234674 0.229121 0.223683 0.245535 0.221583 0.214635 0.222820 0.237068 0.210854 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 S S P O O O N C C C C C C C C C C C C 0.127550 -0.252774 0.555808 -0.286499 -0.471226 -0.479375 -0.153596 0.132733 0.197414 0.326579 0.001119 0.001221 -0.006663 -0.004663 -0.187272 0.196901 0.250501 0.039592 0.012654 0.00000 1.36675552e+00 1.56044230e+00 2.28238298e+00 2.89617037e+02 6.69694465e+00 1.99133307e+02 5.36099091e+00 9.81489915e+00 1.82099248e+02 -8.3654 -6.4954 -0.0010 -0.0008 0.0023 4.1483 18.8944 19.3388 34.4799 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3166 18.2621 34.3406 39.8635 42.0313 48.4392 52.7487 69.3675 76.5020 87.1947 102.0783 116.3806 122.7395 138.2673 156.9673 159.3170 188.0788 202.9331 206.0518 215.0856 217.1134 228.0265 233.5087 236.7448 240.9115 271.7215 278.9225 286.8586 299.3179 328.9975 337.4126 362.5502 397.3666 422.1525 459.8169 464.1997 479.2029 502.0724 545.4585 583.0008 586.3222 617.8669 682.5057 690.7438 749.1984 796.0562 809.0370 853.1084 854.6806 867.8101 880.1715 911.5743 918.8228 922.0148 939.2017 939.9905 946.9236 1016.1974 1022.2587 1029.4151 1090.8446 1103.7028 1124.2540 1130.4956 1133.0922 1139.3978 1147.5924 1154.0058 1154.1094 1168.4596 1203.8885 1241.2978 1250.8337 1271.6157 1309.5538 1314.8576 1317.0892 1351.9533 1354.5873 1365.0118 1370.8164 1381.2633 1385.2944 1392.8517 1393.8603 1397.4536 1420.8824 1435.2714 1454.7576 1457.5049 1457.8683 1461.4184 1463.7546 1468.2595 1468.5815 1476.3854 1476.9130 1477.2736 1484.5619 1485.6073 1487.1234 1499.8789 1553.4346 2984.2337 2987.1533 2987.4142 2987.9209 2988.1391 2989.5826 2993.9380 2996.1373 3013.2161 3026.5713 3046.7156 3052.0863 3071.7212 3076.1572 3079.4155 3081.4064 3083.5892 3088.0966 3089.4363 3089.5171 3093.8190 3103.8782 3104.2768 3107.5925 3111.7442 3116.7902 3.7442 3.4846 2.8047 3.4364 3.8340 2.1256 3.3340 3.5716 3.7395 3.1779 5.3856 7.6451 6.1517 2.7067 2.3449 2.4703 5.6507 1.3464 1.7146 1.2104 1.6195 1.5033 1.2183 1.3656 1.8554 3.9360 3.2225 3.0744 6.6843 2.8401 2.7600 4.4649 2.9457 4.6265 4.2196 3.9105 3.3601 3.1618 12.4549 3.3443 2.7703 9.2103 7.0599 4.3533 6.3670 1.1192 1.0886 3.4956 2.4696 3.7738 2.6842 1.2676 1.6715 1.2298 2.4563 1.3928 1.4330 2.8831 2.7194 1.9599 2.1485 2.2248 1.8304 1.4121 1.8731 1.5546 1.6931 2.1179 1.7199 1.9730 2.7029 1.3941 1.1529 1.1101 1.3527 1.3636 2.0955 1.2206 1.2439 1.2347 1.2074 1.2037 1.2354 1.2448 1.2259 1.2245 2.0176 1.1341 1.0438 1.0568 1.0408 1.0578 1.0461 1.0586 1.0627 1.0540 1.0481 1.0531 1.0504 1.0594 1.0799 1.0700 5.3402 1.0352 1.0361 1.0359 1.0377 1.0512 1.0377 1.0394 1.0620 1.0826 1.0576 1.0847 1.1081 1.1021 1.0999 1.0996 1.0992 1.0975 1.1008 1.0983 1.0983 1.0993 1.1059 1.1033 1.1021 1.0997 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