Gaussian 09 GINC-KIMIK2075 CBGUSER 000285214 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 261.21626099999986 0 1 AuxInfo=1/0/N:15,16,8,9,10,13,14,11,12,7,6,4,5,3,2,1/E:(1,2)(3,4,5)(6,7)(12,13)/CRV:14.4,15.1/rA:40SS1P4OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s6;s7;s7;s7;s6;s1s11;s4;s5;s13;s14;s6;s11;s11;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17265.inp" -scrdir="/scratch/" chk=000285214.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 000285214 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 32 32 31 16 16 14 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 31.9720718 31.9720718 30.9737634 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 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 2 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 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 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 12 3 4 5 13 14 7 11 17 8 9 10 20 21 22 23 24 25 26 27 28 12 18 19 29 30 15 31 32 16 33 34 35 36 37 38 39 40 2.0707 1.8426 1.9124 1.6523 1.6518 1.4621 1.4618 1.5026 1.4938 1.0252 1.5447 1.5384 1.5428 1.0935 1.0951 1.0938 1.0953 1.0978 1.0936 1.0977 1.0943 1.0937 1.5286 1.1157 1.1131 1.1099 1.1076 1.5177 1.1048 1.1075 1.5178 1.1079 1.1051 1.0955 1.0997 1.0982 1.0955 1.0982 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 2 2 4 3 3 7 7 11 6 6 6 8 8 9 7 7 7 20 20 21 7 7 7 23 23 24 7 7 7 26 26 27 6 6 6 12 12 18 1 1 1 11 11 29 4 4 4 15 15 31 5 5 5 16 16 33 13 13 13 35 35 36 14 14 14 38 38 39 1 3 3 3 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 12 2 4 5 4 5 5 13 14 11 17 17 8 9 10 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 18 19 18 19 19 11 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 102.5748 120.5318 99.9619 97.3382 116.3432 117.4195 101.6367 118.5467 118.0402 115.5009 110.4352 109.4949 112.3581 108.9128 106.3085 109.9786 109.3655 109.8401 111.9243 110.9912 111.9978 107.1221 107.6734 106.8561 112.0525 110.6523 111.3798 106.9823 107.6805 107.8834 110.8921 111.0718 112.3291 107.4145 107.4905 107.4172 106.7942 109.2836 112.66 110.3244 111.0422 106.7553 104.9004 110.713 110.64 111.2423 112.1971 107.2044 102.6704 110.0637 108.986 112.1722 112.1381 110.5061 102.8719 109.5692 109.2439 111.9591 112.0615 110.8135 111.4637 110.9298 111.3689 108.1192 108.3748 106.3838 111.4872 111.2862 110.8871 108.326 108.1145 106.5467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 11 11 11 17 17 17 7 7 7 17 17 17 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 6 6 6 18 18 18 19 19 19 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 3 3 12 12 12 4 4 4 5 5 5 13 13 13 14 14 14 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 4 5 11 29 30 13 13 13 14 14 14 15 31 32 16 33 34 8 9 10 8 9 10 12 18 19 12 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 29 30 1 29 30 1 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 179.1651 -52.031 51.2133 -177.0492 62.8553 -55.8523 -146.7333 -15.2396 113.5618 167.355 37.2758 -90.8387 -175.8466 -56.2485 65.0874 -178.4742 -59.2433 62.3257 56.4895 -65.6142 176.0881 -68.4214 169.4749 51.1772 158.4699 39.1314 -79.3607 -76.1342 164.5273 46.0353 55.2807 174.9076 -65.7538 176.7775 -63.5956 55.743 -62.521 57.106 176.4446 65.8474 -53.4577 -173.4563 -57.6852 -176.9902 63.0111 -178.1004 62.5945 -57.4041 53.6309 172.9958 -66.6706 175.1609 -65.4741 54.8594 -64.0532 55.3117 175.6453 -179.5347 -59.792 60.2978 -60.8724 58.8704 178.9601 57.2842 177.027 -62.8833 -177.6131 -57.0723 61.2177 64.2666 -175.1926 -56.9026 -60.7758 59.7651 178.0551 178.1085 -60.8259 57.587 60.554 -178.3804 -59.9675 -64.6715 56.3941 174.807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 240 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 40 40 40 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= 12246 NPrTT= 57696 LenC2= 10349 LenP2D= 30339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.16D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00153 0.00219 0.00241 0.00259 0.00313 0.00379 0.00471 0.00526 0.00533 0.00548 0.00773 0.01337 0.01782 0.02284 0.04514 0.04807 0.05157 0.05208 0.05380 0.05398 0.05458 0.05463 0.05483 0.05490 0.05537 0.05566 0.05609 0.05640 0.05672 0.05705 0.05730 0.05757 0.05784 0.05812 0.06193 0.08628 0.09766 0.10939 0.11201 0.11222 0.11452 0.12336 0.12381 0.13294 0.13602 0.13720 0.14781 0.15428 0.15502 0.15845 0.15895 0.15984 0.15996 0.15999 0.16007 0.16014 0.16017 0.16031 0.16041 0.16046 0.16062 0.16122 0.16165 0.16406 0.16951 0.18340 0.20786 0.21284 0.21998 0.22341 0.22785 0.23395 0.25137 0.25930 0.27528 0.27745 0.28424 0.28593 0.29077 0.29680 0.30634 0.30898 0.32216 0.32379 0.32697 0.32839 0.32858 0.32906 0.33039 0.33140 0.33328 0.33730 0.33765 0.33786 0.33899 0.33949 0.33990 0.34053 0.34215 0.34248 0.34271 0.34346 0.34388 0.34400 0.34413 0.34573 0.35194 0.36259 0.36907 0.38662 0.42497 0.43728 0.46993 RFO step: Lambda=-8.52986228D-09. 1 2 0.00133475 0.00000088 0.00000055 0.00000001 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 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 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 4.27656 3.62137 3.90300 3.31451 3.27659 2.81630 2.82952 2.83568 2.79342 1.94756 2.94530 2.92810 2.92629 2.09171 2.09006 2.08929 2.08906 2.08639 2.08839 2.08657 2.08711 2.09352 2.90777 2.08576 2.11094 2.08036 2.08167 2.88408 2.09107 2.09349 2.88206 2.09197 2.08962 2.08969 2.08504 2.08484 2.08990 2.08480 2.08424 1.71977 2.04145 1.83287 1.73963 2.01976 2.08533 1.69049 2.05517 2.05032 2.07246 1.92595 1.93912 1.96438 1.91009 1.85195 1.91788 1.91290 1.90494 1.93333 1.93614 1.94176 1.88418 1.88724 1.87898 1.95519 1.91994 1.92269 1.89243 1.87371 1.89840 1.92379 1.93167 1.93813 1.89903 1.88934 1.88056 1.88766 1.90242 1.99135 1.89850 1.91647 1.86575 1.89856 1.88506 1.86506 1.93406 1.96425 1.91387 1.85365 1.89988 1.90195 1.95778 1.94966 1.89934 1.84842 1.89694 1.89476 1.95487 1.95674 1.90951 1.91495 1.93500 1.93246 1.89380 1.89261 1.89404 1.91496 1.93246 1.93191 1.89279 1.89536 1.89549 -3.06094 -0.79478 0.94800 2.53514 0.43479 -1.62315 -1.54312 0.73576 2.96027 -3.13978 0.89775 -1.27975 -3.10957 -0.99829 1.07085 -3.05690 -0.95360 1.12194 0.98360 -1.15425 3.07571 -1.28351 2.86182 0.80860 2.87300 0.81160 -1.27219 -1.14906 3.07272 0.98893 1.03654 3.12874 -1.06322 -3.11319 -1.02099 1.07023 -1.01992 1.07227 -3.11968 1.17995 -0.92622 -3.01884 -0.98541 -3.09158 1.09899 -3.08352 1.09350 -0.99912 1.01849 3.12013 -1.07520 -3.13932 -1.03769 1.05017 -1.03816 1.06347 -3.13185 3.09653 -1.11687 1.03322 -1.12275 0.94704 3.09713 0.91343 2.98322 -1.14988 -3.13930 -1.04781 1.05547 1.07029 -3.12140 -1.01812 -1.06769 1.02381 3.12708 -3.13829 -1.04964 1.05340 1.07970 -3.11484 -1.01179 -1.07472 1.01393 3.11698 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 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0.00005 0.00005 0.00007 0.00002 0.00002 0.00004 0.00007 0.00007 0.00008 0.00015 0.00013 0.00013 0.00016 0.00014 0.00014 0.00011 0.00009 0.00009 4.27660 3.62141 3.90299 3.31449 3.27658 2.81625 2.82957 2.83570 2.79342 1.94755 2.94530 2.92810 2.92630 2.09171 2.09006 2.08929 2.08906 2.08638 2.08840 2.08657 2.08710 2.09352 2.90781 2.08575 2.11094 2.08036 2.08165 2.88409 2.09108 2.09349 2.88205 2.09198 2.08961 2.08969 2.08504 2.08484 2.08991 2.08481 2.08424 1.71978 2.04153 1.83299 1.73960 2.01967 2.08529 1.69043 2.05526 2.05032 2.07246 1.92598 1.93915 1.96439 1.91012 1.85196 1.91791 1.91287 1.90489 1.93332 1.93614 1.94175 1.88418 1.88724 1.87899 1.95521 1.91992 1.92273 1.89241 1.87370 1.89838 1.92379 1.93164 1.93813 1.89904 1.88935 1.88058 1.88770 1.90242 1.99134 1.89848 1.91646 1.86573 1.89844 1.88503 1.86511 1.93412 1.96424 1.91392 1.85371 1.89990 1.90194 1.95772 1.94965 1.89934 1.84840 1.89692 1.89472 1.95491 1.95678 1.90950 1.91494 1.93506 1.93245 1.89378 1.89260 1.89403 1.91497 1.93245 1.93193 1.89277 1.89536 1.89548 -3.06086 -0.79463 0.94810 2.53606 0.43571 -1.62229 -1.54345 0.73558 2.95997 -3.13972 0.89775 -1.27958 -3.10801 -0.99674 1.07240 -3.05653 -0.95321 1.12229 0.98348 -1.15443 3.07557 -1.28371 2.86155 0.80837 2.87240 0.81099 -1.27278 -1.14959 3.07219 0.98842 1.03659 3.12878 -1.06317 -3.11308 -1.02088 1.07035 -1.01987 1.07232 -3.11963 1.17975 -0.92640 -3.01901 -0.98567 -3.09182 1.09876 -3.08372 1.09332 -0.99929 1.01815 3.11977 -1.07556 -3.13967 -1.03805 1.04981 -1.03852 1.06310 -3.13223 3.09644 -1.11702 1.03316 -1.12282 0.94690 3.09709 0.91332 2.98304 -1.14996 -3.13925 -1.04775 1.05554 1.07031 -3.12137 -1.01809 -1.06762 1.02388 3.12716 -3.13814 -1.04952 1.05353 1.07986 -3.11470 -1.01166 -1.07460 1.01403 3.11707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.008112 0.001335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.706065e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 12 3 4 5 13 14 7 11 17 8 9 10 20 21 22 23 24 25 26 27 28 12 18 19 29 30 15 31 32 16 33 34 35 36 37 38 39 40 2.2631 1.9163 2.0654 1.754 1.7339 1.4903 1.4973 1.5006 1.4782 1.0306 1.5586 1.5495 1.5485 1.1069 1.106 1.1056 1.1055 1.1041 1.1051 1.1042 1.1044 1.1078 1.5387 1.1037 1.1171 1.1009 1.1016 1.5262 1.1065 1.1078 1.5251 1.107 1.1058 1.1058 1.1034 1.1032 1.1059 1.1032 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 2 2 4 3 3 7 7 11 6 6 6 8 8 9 7 7 7 20 20 21 7 7 7 23 23 24 7 7 7 26 26 27 6 6 6 12 12 18 1 1 1 11 11 29 4 4 4 15 15 31 5 5 5 16 16 33 13 13 13 35 35 36 14 14 14 38 38 39 1 3 3 3 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 12 2 4 5 4 5 5 13 14 11 17 17 8 9 10 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 18 19 18 19 19 11 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 98.5358 116.9662 105.0157 99.6733 115.7234 119.4804 96.858 117.7525 117.4745 118.7434 110.3489 111.1032 112.5509 109.4401 106.1091 109.8865 109.6013 109.1449 110.7715 110.9325 111.2545 107.9555 108.1308 107.6578 112.0242 110.0042 110.1622 108.4283 107.3556 108.7701 110.2253 110.6764 111.0467 108.8067 108.251 107.7481 108.155 109.0006 114.0957 108.7758 109.8054 106.8993 108.7795 108.0058 106.8603 110.8133 112.5431 109.6569 106.2065 108.8552 108.9739 112.1724 111.7071 108.8243 105.9067 108.6866 108.5619 112.006 112.1128 109.4066 109.7184 110.8673 110.7217 108.5068 108.4383 108.5207 109.7189 110.7221 110.6903 108.4487 108.5961 108.6033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 11 11 11 17 17 17 7 7 7 17 17 17 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 6 6 6 18 18 18 19 19 19 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 3 3 12 12 12 4 4 4 5 5 5 13 13 13 14 14 14 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 4 5 11 29 30 13 13 13 14 14 14 15 31 32 16 33 34 8 9 10 8 9 10 12 18 19 12 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 29 30 1 29 30 1 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -175.3791 -45.5374 54.3165 145.2529 24.9116 -92.9997 -88.4141 42.1557 169.6109 -179.8961 51.4375 -73.3243 -178.1654 -57.1976 61.3552 -175.1472 -54.6371 64.2825 56.3563 -66.1334 176.2255 -73.5399 163.9704 46.3293 164.6109 46.5012 -72.8912 -65.8364 176.0539 56.6615 59.3896 179.2633 -60.9181 -178.3725 -58.4987 61.3198 -58.437 61.4368 -178.7447 67.6061 -53.0685 -172.9665 -56.4599 -177.1345 62.9675 -176.6725 62.6529 -57.2451 58.3554 178.7702 -61.6042 -179.8699 -59.4552 60.1705 -59.4822 60.9326 -179.4417 177.4181 -63.9917 59.1994 -64.3286 54.2616 177.4527 52.3355 170.9258 -65.8831 -179.8689 -60.0349 60.4738 61.3232 -178.8428 -58.3341 -61.1742 58.6597 179.1684 -179.811 -60.1402 60.3554 61.8621 -178.4671 -57.9715 -61.5767 58.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.21626099999986 AuxInfo=1/0/N:15,16,8,9,10,13,14,11,12,7,6,4,5,3,2,1/E:(1,2)(3,4,5)(6,7)(12,13)/CRV:14.4,15.1/rA:40SS1P4OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s6;s7;s7;s7;s6;s1s11;s4;s5;s13;s14;s6;s11;s11;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.459611 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2.538005 6.595356 5.529794 0.000000 5.035099 5.632519 4.349838 2.662715 5.061170 5.134477 5.725497 6.945286 4.891480 6.493965 4.843211 4.479757 2.178601 5.517291 1.103357 6.609393 5.918581 4.261266 5.849037 7.682085 7.547784 6.787939 4.649834 4.094045 5.682972 5.952836 7.142624 7.257455 3.530138 5.330404 3.112267 2.538206 6.101149 4.790587 1.792985 0.000000 5.738845 5.185938 4.329696 2.664179 4.941781 6.603404 7.374423 8.609131 6.651935 8.072599 6.219754 5.496684 2.176682 4.935247 1.103247 6.133403 7.263602 5.757963 7.185477 9.269337 9.274704 8.428320 6.412634 5.825459 7.460732 7.444881 8.784748 8.750428 4.498199 6.206177 2.540263 3.108013 5.334646 4.029129 1.792125 1.791056 0.000000 6.432003 5.715040 4.903502 5.239772 3.389022 8.045387 9.468368 10.529736 9.850609 9.784357 7.755246 6.260475 6.559550 2.165010 7.028926 1.105930 7.867574 8.237656 8.340517 10.505713 11.540216 10.529116 9.911781 9.246853 10.893649 9.215873 10.851031 9.725300 5.805841 5.838015 6.637969 7.334754 2.545540 2.544609 8.056698 7.188522 6.486845 0.000000 5.386365 5.733530 4.339542 4.568113 2.658634 6.389025 7.808189 8.870573 8.312017 8.058372 6.245949 4.821496 6.020488 2.175734 6.444801 1.103231 6.139619 6.837377 6.851760 8.805422 9.873710 8.951415 8.462160 7.757792 9.343336 7.522552 9.134425 7.952649 4.413410 4.284389 6.385003 6.646356 3.108991 2.536497 7.539252 6.352171 6.086642 1.792320 0.000000 5.365893 5.191980 4.286244 5.121902 2.659856 7.311329 8.799288 9.655495 9.368080 9.235142 6.874789 5.373403 6.539948 2.175108 7.296704 1.102933 7.035552 7.485128 7.260682 9.517245 10.720721 9.582436 9.364713 8.947031 10.444465 8.850468 10.334199 9.062095 5.224016 4.795260 6.691141 7.088128 2.534142 3.108266 8.344554 7.381936 7.010931 1.793738 1.791627 0.000000 0.5134369 0.1573273 0.1503469 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= 224 224 224 224 224 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 57696 LenC2= 10369 LenP2D= 30298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.50D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1736.43338727884 -1736.03840962624 0.394977652606 -1736.70556282956 -0.667153203322 -1736.93377507334 -0.228212243783 -1736.94487384672 -0.011098773373 -1736.95122748990 -0.006353643186 -1736.95214349259 -0.000916002689 -1736.95229851117 -0.000155018578 -1736.95231156302 -0.000013051853 -1736.95273444100 -0.000422877979 -1736.95273436238 0.000000078625 -1736.95273494377 -0.000000581390 -1736.95273504652 -0.000000102755 -1736.95273508870 -0.000000042178 -1736.95273508928 -0.000000000579 -1736.95273508933 -0.000000000054 -1736.95273508934 -0.000000000009 -1736.95273508938 -0.000000000035 -1736.95273509 18 1.731926018146e+03 -7.318689901148e+03 2.241004585774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 402653184 MDV= 37200393 LenX= 37200393 LenY= 37146128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.14959568e-01 -1.26137351e-01 -1.37219481e+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 16 16 15 8 8 7 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 0.033057061 -0.000858277 0.041680583 -0.061557108 -0.002254841 0.051647215 0.024105678 -0.000721612 -0.004405400 0.001417018 0.026497599 -0.023862857 0.003575768 -0.028729117 -0.020913355 -0.000268504 0.006981790 0.011402940 -0.001321238 -0.002985966 -0.005628700 0.002647919 0.001563849 0.001588108 -0.002982344 0.002592404 -0.003260336 -0.001417165 0.005545825 -0.001029880 0.009469995 0.002840243 -0.006682457 0.005653621 0.003682161 -0.019831768 0.002171371 0.012756401 -0.007377679 0.001452307 -0.011002001 -0.007396522 -0.000288973 0.006226314 -0.004401374 -0.000547207 -0.005775004 -0.004696299 0.000837290 -0.004258826 -0.003789333 -0.003180040 -0.005619948 -0.005640037 -0.002334164 -0.000173661 0.001122761 -0.001353422 -0.008084805 -0.003642601 0.007124746 0.002662208 0.000138903 -0.004300064 0.001289423 0.006584720 -0.000740127 0.000730387 0.006129738 -0.002238130 0.001060037 -0.004280297 0.007541399 0.000785142 0.000979597 -0.003869525 0.002836267 -0.001911894 0.006805249 0.001963315 0.001705147 -0.000400980 -0.009203822 -0.000710797 0.001633150 -0.003502548 0.005786859 0.000113623 0.000432827 0.005095591 -0.002743867 0.001156210 0.001719301 -0.003100596 -0.001242102 -0.001770828 -0.000921867 0.002124159 -0.001597378 -0.003670000 -0.000545775 -0.000589001 -0.005317655 0.004131640 -0.000992760 0.001178226 0.001322295 0.003542659 -0.001115860 -0.003501577 -0.002739815 -0.005377871 -0.002920798 -0.002942194 0.000686127 0.003360798 -0.002918648 -0.000423841 -0.001160610 0.003888088 0.061557108 0.011076085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1736.99213452664 -1736.99230921372 -0.000174687079 -1736.99230910061 0.000000113105 -1736.99258521561 -0.000276115002 -1736.99258498663 0.000000228978 -1736.99258564397 -0.000000657335 -1736.99258635867 -0.000000714700 -1736.99258642358 -0.000000064912 -1736.99258642515 -0.000000001568 -1736.99258642523 -0.000000000080 -1736.99258642528 -0.000000000052 -1736.99258642521 0.000000000071 -1736.99258643 12 1.730616567205e+03 -7.236171646096e+03 2.200586877060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 402653184 MDV= 37200393 LenX= 37200393 LenY= 37146128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74113 1.22721 0.97930 1.00754 1.08545 0.89643 1.78789 1.81052 1.79439 0.21296 0.20964 0.21202 0.55451 0.84613 0.63912 0.41979 0.96280 0.58054 0.74114 1.22722 0.97889 1.00916 1.08056 0.93072 1.79006 1.80431 1.79859 0.21325 0.21110 0.21182 0.57878 0.75758 0.68781 0.53632 0.91936 0.76325 0.74240 1.22707 0.95699 1.02404 1.01573 0.62426 1.83087 1.82678 1.82831 0.16374 0.16684 0.16522 0.58061 0.50653 0.54471 0.52301 0.38256 0.32017 1.13251 0.85931 0.94253 0.96528 1.29096 0.96641 1.11595 0.50449 0.24561 0.44988 1.13252 0.85929 0.94446 0.96615 1.13254 1.13524 1.10674 0.39280 0.43631 0.35973 1.15938 0.83098 0.83016 0.78868 0.98954 0.95955 1.08852 0.20078 0.14787 0.32463 1.17448 0.81409 0.73822 0.44859 0.79900 0.84295 0.87166 0.00334 0.04217 -0.00614 1.17428 0.81429 0.72528 0.69218 0.89926 0.91271 0.88811 0.19468 0.22719 0.17142 1.17427 0.81427 0.72640 0.68592 0.91725 0.86440 0.92211 0.22146 0.13580 0.23277 1.17427 0.81424 0.72567 0.70244 0.91027 0.90913 0.88344 0.21584 0.21861 0.16623 1.17432 0.81428 0.72970 0.62677 0.83311 0.94292 0.85598 0.03027 0.18663 0.12198 1.17440 0.81408 0.72131 0.80724 0.83243 0.95574 0.82994 0.09012 0.26934 0.15862 1.17446 0.81427 0.75018 0.59807 0.97284 0.67185 0.92271 0.19079 0.00377 0.11824 1.17447 0.81425 0.75124 0.60074 0.79377 0.93759 0.83329 0.09848 0.10981 0.09240 1.17423 0.81437 0.72772 0.67393 0.93301 0.90084 0.88233 0.22707 0.17500 0.14455 1.17423 0.81437 0.72782 0.67547 0.92700 0.87679 0.91336 0.21229 0.13892 0.19587 0.50669 0.24839 0.51542 0.25955 0.51282 0.28628 0.51062 0.28272 0.50995 0.27706 0.51236 0.26399 0.51273 0.28103 0.50914 0.25983 0.51033 0.28040 0.50913 0.25585 0.51042 0.28017 0.51106 0.28681 0.50394 0.18891 0.51058 0.22115 0.51154 0.25186 0.51388 0.26901 0.51219 0.26169 0.51385 0.25730 0.50659 0.28232 0.50851 0.26068 0.50848 0.26066 0.50648 0.28431 0.50851 0.26041 0.50820 0.25615 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 S S P O O N 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 0.032607 -0.239932 0.570157 -0.472918 -0.465776 -0.320081 0.271628 -0.699396 -0.694632 -0.720139 -0.315953 -0.653219 -0.217180 -0.206045 -0.653055 -0.656128 0.244918 0.225030 0.200900 0.206661 0.212988 0.223647 0.206234 0.231032 0.209271 0.235014 0.209406 0.202130 0.307156 0.268269 0.236601 0.217115 0.226126 0.228847 0.211089 0.230815 0.230866 0.209218 0.231082 0.235650 0.00000 1.14065660e+00 4.16374576e-01 -1.24839172e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8993 1.0583 -3.1731 4.4265 -118.9842 -115.0333 -132.1020 -2.0313 14.0223 5.4929 3.0557 7.0065 -10.0622 -2.0313 14.0223 5.4929 161.5620 85.8284 -183.6716 20.7312 16.5754 -104.9362 49.7698 30.3133 -63.6069 -16.0396 -7510.4646 -1828.2774 -1548.7876 -417.9315 499.7381 -518.0392 60.9518 396.3981 50.2451 -1463.5359 -1589.8598 -565.4328 62.5905 139.1105 -163.1513 0 -1736.9925864 5.732E-9 6.594E-6 2.2718027,5.2091776,-7.4809803,-1.5102234,10.4252402,4.0838152 C01 [X(C10H24N1O2P1S2)] 1.1406566 0.4163746 -1.2483917 @ 0.000008936 -0.000001363 0.000013901 0.000009593 0.000008365 -0.000008609 -0.000012880 0.000006663 0.000002678 -0.000016627 0.000003605 0.000004966 0.000011427 0.000018879 0.000008898 -0.000006918 -0.000012604 0.000001591 -0.000004204 0.000008349 0.000008749 -0.000000916 0.000002369 -0.000003321 0.000004781 -0.000007488 -0.000005869 0.000006982 -0.000004847 -0.000004557 0.000008370 0.000006246 0.000006874 -0.000008145 -0.000002642 -0.000010590 0.000001995 -0.000023042 -0.000012634 -0.000011560 -0.000008908 -0.000013380 0.000004579 0.000002409 -0.000001415 -0.000002889 -0.000000948 0.000015386 0.000002511 0.000000316 0.000004935 0.000000840 -0.000001362 0.000000010 -0.000003100 0.000005456 0.000001343 0.000001185 -0.000000172 0.000003517 0.000001404 -0.000000106 -0.000000615 -0.000000723 0.000002426 -0.000000707 0.000000224 0.000003173 -0.000006423 0.000002332 -0.000003334 -0.000005515 0.000002540 0.000003822 -0.000005827 -0.000001001 -0.000007309 0.000000480 -0.000001964 -0.000003619 0.000001177 -0.000000335 -0.000004510 0.000005079 -0.000002298 0.000001493 0.000005393 0.000001674 0.000004145 0.000006246 0.000001847 0.000004277 -0.000007172 0.000000470 0.000009795 -0.000006544 -0.000000785 0.000005127 0.000005848 0.000001709 -0.000001451 0.000005674 0.000001058 0.000000715 -0.000011018 0.000001281 0.000000605 -0.000010809 0.000000072 -0.000004387 -0.000008756 -0.000000183 -0.000004504 0.000005065 0.000000304 -0.000003914 0.000007349 -0.000001588 -0.000001725 0.000008602 261.21626099999986 AuxInfo=1/0/N:15,16,8,9,10,13,14,11,12,7,6,4,5,3,2,1/E:(1,2)(3,4,5)(6,7)(12,13)/CRV:14.4,15.1/rA:40SS1P4OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s6;s7;s7;s7;s6;s1s11;s4;s5;s13;s14;s6;s11;s11;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000285214 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C10H24NO2PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.21626099999986 0 1 AuxInfo=1/0/N:15,16,8,9,10,13,14,11,12,7,6,4,5,3,2,1/E:(1,2)(3,4,5)(6,7)(12,13)/CRV:14.4,15.1/rA:40SS1P4OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s6;s7;s7;s7;s6;s1s11;s4;s5;s13;s14;s6;s11;s11;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18559.inp" -scrdir="/scratch/" chk=000285214-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 000285214 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 32 32 31 16 16 14 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 31.9720718 31.9720718 30.9737634 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 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 2 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 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| 0.000392 0.000072 0.086199 0.027255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.398829e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1567.9755853802 232 516 232 77 77 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 40 40 40 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 0 261.21626099999986 AuxInfo=1/0/N:15,16,8,9,10,13,14,11,12,7,6,4,5,3,2,1/E:(1,2)(3,4,5)(6,7)(12,13)/CRV:14.4,15.1/rA:40SS1P4OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s6;s7;s7;s7;s6;s1s11;s4;s5;s13;s14;s6;s11;s11;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.691381 0.000000 2.263060 2.065379 0.000000 3.202280 3.238332 1.753962 0.000000 3.073516 3.285870 1.733896 2.609420 0.000000 4.147441 7.447255 5.513321 5.156983 5.530903 0.000000 5.372363 8.667356 6.806100 6.286136 6.970584 1.500575 0.000000 5.769476 9.284773 7.559680 7.297791 7.839200 2.544557 1.558586 0.000000 5.658127 8.578106 6.837672 6.019162 7.269865 2.490043 1.549483 2.544219 0.000000 6.581201 9.791992 7.827707 7.207524 7.716906 2.437037 1.548526 2.538988 2.524410 0.000000 2.817558 6.267756 4.476397 4.396161 4.813065 1.478217 2.563247 3.094494 3.117618 3.836216 0.000000 1.916348 5.106207 3.175095 3.312912 3.285286 2.443414 3.841453 4.566868 4.322761 4.845072 1.538727 0.000000 3.945158 3.570428 2.780618 1.490319 4.027199 5.801621 6.680769 7.633296 6.087431 7.718413 4.979406 4.257826 0.000000 4.531726 3.723020 2.764756 3.226182 1.497317 6.735431 8.151915 9.147570 8.373623 8.754439 6.170836 4.655609 4.549606 0.000000 5.138179 4.999421 4.071095 2.412455 4.961530 5.991660 6.678378 7.818422 5.871650 7.524530 5.502068 4.959873 1.526191 5.271032 0.000000 5.390691 5.095384 4.048063 4.526841 2.412403 7.069216 8.520122 9.519527 8.956290 8.911382 6.719900 5.214872 5.933627 1.525123 6.521779 0.000000 4.452626 7.810702 5.841029 5.669794 5.586158 1.030606 2.095095 2.872748 3.379590 2.529721 2.084302 2.708202 6.500165 6.767766 6.747628 6.886290 0.000000 3.007618 6.150467 4.506038 4.192343 5.178165 2.113233 2.734823 3.270986 2.711668 4.164395 1.103735 2.163143 4.445961 6.490769 4.908551 7.240279 2.982228 0.000000 2.913410 6.568353 4.945861 5.183951 5.321685 2.186606 3.005855 2.963944 3.755070 4.309119 1.117061 2.186389 5.747269 6.763150 6.431010 7.263847 2.490223 1.784059 0.000000 5.961380 9.593608 7.839780 7.757327 7.940146 2.813317 2.208623 1.106882 3.514319 2.778958 3.413096 4.740311 8.260622 9.261357 8.536867 9.481136 2.737097 3.886527 3.078325 0.000000 6.792103 10.243600 8.547069 8.176977 8.877840 3.499643 2.210017 1.106011 2.787758 2.805522 4.122352 5.611387 8.393959 10.161140 8.459245 10.548822 3.848408 4.137150 4.021609 1.789762 0.000000 5.210801 8.702253 7.126507 6.985677 7.609269 2.831894 2.213799 1.105607 2.815345 3.512855 2.816207 4.339144 7.217397 8.985909 7.558061 9.488760 3.307153 2.808601 2.464231 1.791425 1.785346 0.000000 5.149587 7.990322 6.407120 5.668732 7.083580 2.831299 2.215329 2.785609 1.105485 3.506251 2.901003 4.146092 5.567266 8.254398 5.510595 8.988381 3.813881 2.167031 3.438867 3.819030 3.102373 2.603568 0.000000 5.695927 8.306411 6.523482 5.484792 6.874753 2.683808 2.188678 3.507168 1.104069 2.784117 3.382270 4.256462 5.564609 7.835776 5.142695 8.424718 3.563321 2.984620 4.254058 4.364872 3.815596 3.813257 1.792408 0.000000 6.718781 9.619166 7.917950 7.046980 8.369131 3.449111 2.191494 2.810090 1.105129 2.742099 4.154512 5.416486 7.010829 9.450645 6.677491 10.018012 4.226980 3.732849 4.668382 3.813957 2.599906 3.202495 1.781090 1.795965 0.000000 6.664786 9.609709 7.607149 6.816072 7.394628 2.662913 2.190736 3.505639 2.760747 1.104163 4.094608 4.832226 7.360384 8.287891 7.010707 8.418500 2.792015 4.387481 4.788371 3.797840 3.817120 4.369567 3.798908 2.562481 3.073079 0.000000 7.511086 10.723691 8.796923 8.105549 8.770969 3.416156 2.196701 2.782037 2.779721 1.104450 4.716339 5.845673 8.487660 9.805414 8.199706 9.992282 3.582311 4.894547 5.111612 3.116219 2.593241 3.808120 3.787358 3.162332 2.536755 1.795900 0.000000 6.743656 10.072767 8.082726 7.653045 7.796549 2.704115 2.203959 2.794951 3.501897 1.107843 4.094059 4.995273 8.324441 8.845874 8.250248 8.839251 2.355748 4.663498 4.394019 2.576311 3.169502 3.809364 4.379369 3.797982 3.772204 1.792396 1.786921 0.000000 2.487686 4.952267 2.928452 2.542228 3.007059 2.734725 4.059089 5.073692 4.265143 4.929725 2.187105 1.100881 3.544187 4.178568 4.046517 4.844574 3.135985 2.473191 3.102917 5.381124 6.038948 4.942883 4.160415 3.923846 5.364333 4.683378 5.920403 5.225809 0.000000 2.471922 5.532235 3.602888 3.972783 3.196119 2.721934 4.208449 4.884295 4.983073 4.967312 2.209256 1.101572 5.120365 4.521291 5.807713 4.766323 2.554680 3.101072 2.596017 4.816921 5.965812 4.798606 4.972020 4.923562 6.044216 4.950503 6.031773 4.883486 1.800353 0.000000 4.478874 3.075646 2.974091 2.124007 4.314236 6.837150 7.750518 8.646059 7.163507 8.811421 5.927937 5.112801 1.106547 4.628722 2.197361 6.113263 7.499830 5.412368 6.608240 9.253864 9.417816 8.168976 6.591876 6.661424 8.074991 8.457245 9.587932 9.394050 4.471541 5.912087 0.000000 3.533465 3.788645 3.010320 2.126486 4.458279 5.426756 6.194927 6.983116 5.557212 7.385907 4.457241 3.998549 1.107827 5.254169 2.192540 6.599730 6.202935 3.773107 5.118748 7.657044 7.714026 6.454666 4.882568 5.205913 6.457592 7.173086 8.102609 8.016742 3.495424 4.986026 1.800782 0.000000 4.888713 3.216995 2.937970 3.673952 2.128287 7.607426 9.020820 9.940329 9.193364 9.720214 6.893932 5.385548 4.802708 1.107025 5.677493 2.194713 7.675529 7.146040 7.402777 10.066858 10.963347 9.685144 8.974373 8.691168 10.277132 9.295638 10.765028 9.824565 4.988422 5.313050 4.630038 5.505967 0.000000 4.910779 4.036849 3.014033 2.841650 2.125752 6.718538 8.048995 9.173696 8.105116 8.600952 6.261674 4.830243 4.058193 1.105779 4.517973 2.195088 6.857308 6.458213 6.998942 9.391706 10.129951 9.056183 8.019546 7.450207 9.146129 8.031107 9.609790 8.803757 4.123810 4.853488 4.168751 4.917264 1.806027 0.000000 5.884172 5.575033 4.923278 3.386953 5.976656 6.707371 7.222351 8.290897 6.229027 8.115896 6.192970 5.827445 2.165855 6.282861 1.105817 7.579841 7.541804 5.453175 7.075895 9.098927 8.834933 7.974163 5.775120 5.543175 6.917142 7.640268 8.686769 8.924715 4.984548 6.747100 2.545177 2.538004 6.595356 5.529794 0.000000 5.035099 5.632520 4.349838 2.662715 5.061170 5.134476 5.725497 6.945285 4.891479 6.493964 4.843211 4.479757 2.178600 5.517291 1.103357 6.609393 5.918580 4.261265 5.849036 7.682083 7.547784 6.787938 4.649834 4.094044 5.682971 5.952836 7.142624 7.257455 3.530137 5.330404 3.112267 2.538206 6.101150 4.790587 1.792985 0.000000 5.738845 5.185939 4.329696 2.664180 4.941781 6.603404 7.374423 8.609130 6.651935 8.072598 6.219755 5.496684 2.176682 4.935247 1.103247 6.133403 7.263602 5.757963 7.185477 9.269336 9.274704 8.428320 6.412635 5.825459 7.460731 7.444881 8.784748 8.750428 4.498198 6.206177 2.540263 3.108014 5.334647 4.029129 1.792125 1.791056 0.000000 6.432003 5.715040 4.903503 5.239773 3.389022 8.045387 9.468369 10.529735 9.850609 9.784358 7.755247 6.260475 6.559550 2.165011 7.028927 1.105930 7.867575 8.237656 8.340518 10.505713 11.540217 10.529116 9.911781 9.246853 10.893649 9.215874 10.851032 9.725300 5.805842 5.838015 6.637969 7.334754 2.545540 2.544609 8.056698 7.188522 6.486846 0.000000 5.386365 5.733531 4.339543 4.568114 2.658634 6.389026 7.808189 8.870572 8.312017 8.058372 6.245950 4.821497 6.020488 2.175735 6.444801 1.103231 6.139620 6.837377 6.851760 8.805422 9.873710 8.951415 8.462161 7.757792 9.343336 7.522552 9.134426 7.952649 4.413410 4.284389 6.385003 6.646356 3.108991 2.536497 7.539252 6.352171 6.086642 1.792320 0.000000 5.365893 5.191980 4.286245 5.121902 2.659857 7.311329 8.799288 9.655495 9.368080 9.235142 6.874790 5.373403 6.539948 2.175108 7.296704 1.102933 7.035553 7.485128 7.260682 9.517245 10.720721 9.582436 9.364713 8.947030 10.444465 8.850469 10.334199 9.062095 5.224016 4.795260 6.691140 7.088128 2.534142 3.108266 8.344553 7.381935 7.010931 1.793737 1.791627 0.000000 C10H24NO2PS2 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 0 261.21626099999986 AuxInfo=1/0/N:15,16,8,9,10,13,14,11,12,7,6,4,5,3,2,1/E:(1,2)(3,4,5)(6,7)(12,13)/CRV:14.4,15.1/rA:40SS1P4OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s6;s7;s7;s7;s6;s1s11;s4;s5;s13;s14;s6;s11;s11;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5134369 0.1573273 0.1503469 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= 12246 NPrTT= 57696 LenC2= 10369 LenP2D= 30298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.50D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1736.46103827158 -1736.04677482354 0.414263448034 -1736.74713081717 -0.700355993631 -1736.95381337319 -0.206682556017 -1736.96134434094 -0.007530967745 -1736.98909560945 -0.027751268512 -1736.99245916976 -0.003363560310 -1736.99259966401 -0.000140494256 -1736.99263567209 -0.000036008077 -1736.99263667930 -0.000001007210 -1736.99249795145 0.000138727847 -1736.99249848121 -0.000000529753 -1736.99249858779 -0.000000106585 -1736.99249890490 -0.000000317108 -1736.99249897791 -0.000000073015 -1736.99249897945 -0.000000001539 -1736.99249897988 -0.000000000431 -1736.99249897995 -0.000000000069 -1736.99249897999 -0.000000000033 -1736.99249898 19 1.730616989904e+03 -7.236172200240e+03 2.200587125976e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 402653184 MDV= 37200005 LenX= 37200005 LenY= 37145740 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606200. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 4.37D+02 7.84D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 2.82D+02 3.81D+00. 120 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.17D+00 2.28D-01. 120 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 3.34D-04 1.96D-03. 57 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 4.18D-08 1.65D-05. 3 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 4.16D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.15D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 542 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.259 11.094 171.494 -8.751 -4.912 167.536 433.283 56.776 283.867 -29.196 -18.379 311.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2492.300S 2018-03-27T12:27:19.000+02:00 -88.09785 -88.06019 -76.48868 -18.79441 -18.79334 -13.98267 -9.95756 -9.95587 -9.94326 -9.92899 -9.92859 -9.89636 -9.89350 -9.88560 -9.88434 -9.88299 -7.69805 -7.66073 -6.45924 -5.72176 -5.71674 -5.70705 -5.68716 -5.67343 -5.67312 -4.67572 -4.67539 -4.67472 -0.95688 -0.92461 -0.82894 -0.73617 -0.71486 -0.69143 -0.68607 -0.66488 -0.62716 -0.61887 -0.61377 -0.57538 -0.56044 -0.54401 -0.51381 -0.49837 -0.45902 -0.44287 -0.42979 -0.42544 -0.42333 -0.40802 -0.40590 -0.39488 -0.38362 -0.37489 -0.37077 -0.35729 -0.35049 -0.34740 -0.34463 -0.34237 -0.33470 -0.32923 -0.32464 -0.32336 -0.31711 -0.31123 -0.30409 -0.29301 -0.29019 -0.28843 -0.28506 -0.25113 -0.24780 -0.22190 -0.21033 -0.20682 -0.17308 -0.09817 -0.02811 -0.02442 -0.01174 0.02918 0.06214 0.07975 0.08376 0.08486 0.09073 0.10666 0.10773 0.10999 0.11465 0.11607 0.11860 0.12427 0.13146 0.13372 0.14954 0.15712 0.16146 0.16400 0.16586 0.16673 0.16994 0.17135 0.18346 0.18658 0.18798 0.18972 0.19127 0.19256 0.19959 0.20388 0.20583 0.21311 0.21984 0.24182 0.25253 0.25636 0.26214 0.26691 0.27110 0.27465 0.27937 0.28427 0.28525 0.29137 0.30217 0.30547 0.31193 0.32982 0.33411 0.34242 0.34751 0.36438 0.36899 0.37397 0.38083 0.39771 0.40782 0.42356 0.43483 0.43903 0.45256 0.46553 0.47495 0.48439 0.49488 0.50160 0.53546 0.55903 0.58276 0.59312 0.60091 0.60540 0.63464 0.64090 0.65620 0.67746 0.72546 0.74400 0.77670 0.78206 0.78892 0.81167 0.83335 0.84772 0.86512 0.86822 0.89115 0.91523 0.93570 0.93930 0.94890 0.95447 0.96706 0.97350 0.99830 1.02270 1.02796 1.04613 1.05323 1.06087 1.06689 1.07184 1.07670 1.08110 1.08597 1.10029 1.10631 1.11924 1.12474 1.14700 1.17413 1.19520 1.20005 1.24091 1.24659 1.26466 1.26951 1.29142 1.31737 1.51912 1.53251 1.63452 4.61202 4.66287 4.70862 5.12050 5.12832 5.14084 5.14697 5.20149 5.24940 6.26805 7.28466 7.35500 22.47283 22.48212 22.48491 22.54551 22.61309 22.61628 22.62645 22.63740 22.64440 22.65112 31.51891 41.42956 41.49399 166.63470 191.47303 191.58448 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 S S P O O N 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 0.032678 -0.240293 0.570934 -0.473143 -0.465949 -0.320148 0.271457 -0.699336 -0.694438 -0.720089 -0.315787 -0.653321 -0.217119 -0.206029 -0.653118 -0.656117 0.244938 0.224994 0.200887 0.206640 0.212983 0.223630 0.206199 0.231015 0.209213 0.235023 0.209400 0.202129 0.307174 0.268271 0.236561 0.217086 0.226113 0.228819 0.211100 0.230823 0.230874 0.209218 0.231083 0.235647 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 S S P O O N C C C C C C C C C C 0.032678 -0.240293 0.570934 -0.473143 -0.465949 -0.075211 0.271457 -0.056083 -0.048011 -0.073538 0.110094 -0.077876 0.236529 0.248902 0.019679 0.019830 0.00000 -1.28701054e+00 -3.01394173e-02 1.17368751e+00 2.52259116e+02 1.10943731e+01 1.71493709e+02 -8.75092010e+00 -4.91243419e+00 1.67535901e+02 -19.7455 -8.8897 -4.6091 -0.0026 0.0013 0.0018 6.9597 12.3761 20.2989 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.1157 11.0396 19.8298 29.1856 33.5312 44.6339 54.7564 66.4928 75.3017 90.1043 104.1058 119.9598 134.0918 152.7956 190.0122 204.7797 216.4878 241.0929 244.3180 246.3364 251.2813 256.9007 279.9112 286.6797 307.8036 320.4979 332.5428 360.7432 408.4959 433.0077 437.7053 458.6756 494.7566 551.7889 622.7766 657.9784 670.1129 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